------- FeSe.scf0 -------- --------- :ITE015: 15. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31461E+00 :EFG001: EFG = 0.48496 *10**21 V / m**2 V20 TOT/SRF= 0.41999 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24248 0.00000 0.00000 -0.24248 0.00000 0.00000 0.00000 -0.24248 0.00000 0.00000 -0.24248 0.00000 0.00000 0.00000 0.48496 0.00000 0.00000 0.48496 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.45450 *10**21 V / m**2 V20 TOT/SRF= -3.85771 0.00930 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22725 0.00000 0.00000 2.22725 0.00000 0.00000 0.00000 2.22725 0.00000 0.00000 2.22725 0.00000 0.00000 0.00000 -4.45450 0.00000 0.00000 -4.45450 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.391 0.000 0.000 1790.391 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492755E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492755E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460492E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460492E-03 :DEN : DENSITY INTEGRALS = -6223.859904 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65680 0.65105 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42512 -0.65680 -0.76832 v5,v5c,v5x 0.17190 0.65105 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5696640 -3.5696640 -3.5611906 -3.5611906 -3.5578199 :EIG00006: -3.5559391 -3.1243557 -3.1242953 -3.1238467 -3.1238258 :EIG00011: -3.1233425 -3.1233425 -3.1232949 -3.1232949 -3.1226040 :EIG00016: -3.1225607 -0.6613166 -0.5701057 -0.0390680 0.0789639 :EIG00021: 0.0953627 0.0953627 0.1521407 0.1592513 0.1592513 :EIG00026: 0.2851147 0.2876313 0.3302552 0.3453477 0.3453477 :EIG00031: 0.3792769 0.4271746 0.5277300 0.5277300 0.5880382 :EIG00036: 0.7363316 0.7982656 0.8922957 0.8922957 0.9149647 :EIG00041: 1.2863402 1.3448059 1.3572977 1.3694828 1.3755135 :EIG00046: 1.3795799 1.3795799 1.4297779 1.4671970 1.4671970 :EIG00051: 1.5864260 1.5864260 1.6773942 1.7094032 1.8900051 :EIG00056: 1.9657059 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082532 0.146849 2.00000000 :BAN00023: 23 0.101019 0.159428 2.00000000 :BAN00024: 24 0.121770 0.179440 2.00000000 :BAN00025: 25 0.157444 0.241529 2.00000000 :BAN00026: 26 0.202712 0.288947 2.00000000 :BAN00027: 27 0.223655 0.300765 2.00000000 :BAN00028: 28 0.225838 0.330255 1.99954675 :BAN00029: 29 0.269745 0.359218 1.92606352 :BAN00030: 30 0.269745 0.359218 1.85919476 :BAN00031: 31 0.307110 0.454264 0.11863528 :BAN00032: 32 0.307375 0.455474 0.09655970 :BAN00033: 33 0.393650 0.527730 0.00000000 :BAN00034: 34 0.393650 0.527730 0.00000000 :BAN00035: 35 0.588038 0.851729 0.00000000 :BAN00036: 36 0.695127 0.862229 0.00000000 :BAN00037: 37 0.771402 0.970782 0.00000000 Energy to separate low and high energystates: -0.08907 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83006 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42197 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045317 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3840 6.4385 6.1786 0.0345 2.1284 4.3101 0.0000 1.3793 1.2317 1.2408 2.3268 0.0000 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: 0.0621 -0.6220 6.0474 -3.5329 0.0562 -0.6167 0.0065 -0.7525 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: 0.3218 0.0517 0.3911 0.1037 6.1225 0.2529 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.541092 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647147 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4033 2.187310.0435 0.0107 0.7453 1.4421 0.0000 2.0085 2.0080 2.0071 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7289 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: 0.1029 0.0782 2.1728 0.0998 0.0616 0.2140 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.412337 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.161817314 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5104330217 = 26.1884102745 sum_i Sigma_oo(i)*n(i)/2= 81.9454954799 *n/2= 82.0333380667 :EORB -0.664854836972 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460449504 Ry :2S 001: 2S -59.385069363 Ry :2PP001: 2P* -51.087202764 Ry :2P 001: 2P -50.169787159 Ry :3S 001: 3S -6.055955280 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.332 0.000 0.000 -1423.332 :1S 002: 1S -918.028391526 Ry :2S 002: 2S -117.294072038 Ry :2PP002: 2P* -105.141669382 Ry :2P 002: 2P -102.072287569 Ry :3S 002: 3S -14.906794163 Ry :3PP002: 3P* -10.751491722 Ry :3P 002: 3P -10.319930513 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.803128 0.000000 14883.070303 14888.873430 :RTO002: 2 54.284157 0.000000 39112.307415 39166.591572 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6150294 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443840 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467498 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6172506 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481199 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432548 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0033290 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0031323 :DIS : CHARGE DISTANCE ( 0.0033290 for atom 1 spin 1) 0.0032307 :BIG check (qbig,qrms,qtot) 0.111D-02 0.229D-02 0.323D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77533 DISTAN 0.611D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.198D-01 % :REDuction and DMIX in Broyd: 1.0936 0.2000 :INFO : Block 1 0.245D+01 :INFO : Block 2 0.787D+00 :INFO : Block 3 0.905D+00 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6172626 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480265 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433422 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627001 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.059 0.000 0.000 367.059 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.059 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.059000000 partial forces ------- FeSe.scf0 -------- --------- :ITE016: 16. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31455E+00 :EFG001: EFG = 0.48427 *10**21 V / m**2 V20 TOT/SRF= 0.41939 -0.05032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24214 0.00000 0.00000 -0.24214 0.00000 0.00000 0.00000 -0.24214 0.00000 0.00000 -0.24214 0.00000 0.00000 0.00000 0.48427 0.00000 0.00000 0.48427 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 Se VCOUL-ZERO = 0.12976E+00 :EFG002: EFG = -4.45268 *10**21 V / m**2 V20 TOT/SRF= -3.85613 0.00933 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22634 0.00000 0.00000 2.22634 0.00000 0.00000 0.00000 2.22634 0.00000 0.00000 2.22634 0.00000 0.00000 0.00000 -4.45268 0.00000 0.00000 -4.45268 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.696 0.000 0.000 1791.696 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492674E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492674E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460052E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460052E-03 :DEN : DENSITY INTEGRALS = -6223.860216 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65690 0.65112 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42521 -0.65690 -0.76831 v5,v5c,v5x 0.17196 0.65112 -0.47916 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5697522 -3.5697522 -3.5612790 -3.5612790 -3.5579049 :EIG00006: -3.5560242 -3.1242851 -3.1242247 -3.1237760 -3.1237551 :EIG00011: -3.1232729 -3.1232729 -3.1232253 -3.1232253 -3.1225347 :EIG00016: -3.1224914 -0.6613025 -0.5700850 -0.0390760 0.0789190 :EIG00021: 0.0953238 0.0953238 0.1520587 0.1592409 0.1592409 :EIG00026: 0.2850459 0.2875800 0.3301683 0.3452868 0.3452868 :EIG00031: 0.3791898 0.4271889 0.5277161 0.5277161 0.5880349 :EIG00036: 0.7362987 0.7982484 0.8922846 0.8922846 0.9149626 :EIG00041: 1.2863521 1.3448113 1.3573090 1.3694905 1.3755114 :EIG00046: 1.3795488 1.3795488 1.4297810 1.4672132 1.4672132 :EIG00051: 1.5864425 1.5864425 1.6773889 1.7093936 1.8900057 :EIG00056: 1.9656896 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082499 0.146839 2.00000000 :BAN00023: 23 0.100987 0.159347 2.00000000 :BAN00024: 24 0.121733 0.179420 2.00000000 :BAN00025: 25 0.157434 0.241449 2.00000000 :BAN00026: 26 0.202644 0.288876 2.00000000 :BAN00027: 27 0.223590 0.300728 2.00000000 :BAN00028: 28 0.225770 0.330168 1.99963910 :BAN00029: 29 0.269668 0.359160 1.92601967 :BAN00030: 30 0.269668 0.359160 1.85926337 :BAN00031: 31 0.307030 0.454237 0.11857847 :BAN00032: 32 0.307295 0.455447 0.09651120 :BAN00033: 33 0.393580 0.527716 0.00000000 :BAN00034: 34 0.393580 0.527716 0.00000000 :BAN00035: 35 0.588035 0.851718 0.00000000 :BAN00036: 36 0.695111 0.862228 0.00000000 :BAN00037: 37 0.771396 0.970770 0.00000000 Energy to separate low and high energystates: -0.08908 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83000 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42191 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045860 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3840 6.4385 6.1791 0.0345 2.1284 4.3101 0.0000 1.3794 1.2318 1.2409 2.3270 0.0000 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: 0.0622 -0.6220 6.0474 -3.5330 0.0562 -0.6167 0.0065 -0.7525 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: 0.3218 0.0517 0.3911 0.1037 6.1230 0.2529 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.540828 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646816 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.187010.0434 0.0107 0.7451 1.4419 0.0000 2.0085 2.0080 2.0071 4.0197 0.0000 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: 1.3003 -0.5912 0.0145 -0.6868 9.9819 -3.1234 0.0002 -2.7289 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: 0.1030 0.0782 2.1725 0.0998 0.0616 0.2139 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.408922 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.162426092 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5104330217 = 26.1884102745 sum_i Sigma_oo(i)*n(i)/2= 81.9454954799 *n/2= 82.0333380667 :EORB -0.664854836972 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460531548 Ry :2S 001: 2S -59.385153252 Ry :2PP001: 2P* -51.087286296 Ry :2P 001: 2P -50.169870724 Ry :3S 001: 3S -6.056043084 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.993 0.000 0.000 -1423.993 :1S 002: 1S -918.028302545 Ry :2S 002: 2S -117.293989880 Ry :2PP002: 2P* -105.141586175 Ry :2P 002: 2P -102.072204510 Ry :3S 002: 3S -14.906722557 Ry :3PP002: 3P* -10.751420303 Ry :3P 002: 3P -10.319859364 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.803689 0.000000 14883.070418 14888.874107 :RTO002: 2 54.283537 0.000000 39112.307031 39166.590568 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146067 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449267 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464186 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6172626 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480265 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433422 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030994 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0027686 :DIS : CHARGE DISTANCE ( 0.0030994 for atom 1 spin 1) 0.0029340 :BIG check (qbig,qrms,qtot) 0.103D-02 0.208D-02 0.293D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77543 DISTAN 0.560D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.184D-01 % :REDuction and DMIX in Broyd: 1.0941 0.2000 :INFO : Block 1 0.246D+01 :INFO : Block 2 0.781D+00 :INFO : Block 3 0.915D+00 :INFO : Dynamic rescale 0.350D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.9234 Expected 1.0000 Next 0.8905 All 0.9289 :INFO : Bounds 0.269D-01 0.200D+00 0.112D+00 0.269D-01 :DIRM : MEMORY 1/8 RESCALE 3.501 RED 0.923 PRED 1.000 NEXT 0.891 :INFO : DMIXM and Projections 0.269D-01 0.891D+00 :DIRP : |BROYD|= 0.101D-02 |PRATT|= 0.267D-03 ANGLE= 0.1 DEGREES :DIRB : |BROYD|= 0.372D-02 |PRATT|= 0.977D-03 ANGLE= 0.4 DEGREES MSEC1 MIXING SCHEME WITH 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6172649 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0477117 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6436559 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627116 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.703 0.000 0.000 367.703 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.703 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.703000000 partial forces ------- FeSe.scf0 -------- --------- :ITE017: 17. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31433E+00 :EFG001: EFG = 0.48152 *10**21 V / m**2 V20 TOT/SRF= 0.41700 -0.05060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24076 0.00000 0.00000 -0.24076 0.00000 0.00000 0.00000 -0.24076 0.00000 0.00000 -0.24076 0.00000 0.00000 0.00000 0.48152 0.00000 0.00000 0.48152 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 Se VCOUL-ZERO = 0.12985E+00 :EFG002: EFG = -4.44503 *10**21 V / m**2 V20 TOT/SRF= -3.84951 0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22252 0.00000 0.00000 2.22252 0.00000 0.00000 0.00000 2.22252 0.00000 0.00000 2.22252 0.00000 0.00000 0.00000 -4.44503 0.00000 0.00000 -4.44503 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1796.143 0.000 0.000 1796.143 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492272E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492272E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458364E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458364E-03 :DEN : DENSITY INTEGRALS = -6223.864001 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65723 0.65137 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42551 -0.65723 -0.76828 v5,v5c,v5x 0.17218 0.65137 -0.47919 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5700171 -3.5700171 -3.5615445 -3.5615445 -3.5581586 :EIG00006: -3.5562781 -3.1240382 -3.1239780 -3.1235290 -3.1235081 :EIG00011: -3.1230304 -3.1230304 -3.1229827 -3.1229827 -3.1222933 :EIG00016: -3.1222500 -0.6612520 -0.5700110 -0.0390992 0.0787776 :EIG00021: 0.0952053 0.0952053 0.1518008 0.1592134 0.1592134 :EIG00026: 0.2848367 0.2874283 0.3299010 0.3451023 0.3451023 :EIG00031: 0.3789244 0.4272448 0.5276860 0.5276860 0.5880246 :EIG00036: 0.7361974 0.7981981 0.8922486 0.8922486 0.9149584 :EIG00041: 1.2863992 1.3448336 1.3573503 1.3695229 1.3755058 :EIG00046: 1.3794423 1.3794423 1.4297916 1.4672729 1.4672729 :EIG00051: 1.5865048 1.5865048 1.6773717 1.7093638 1.8900082 :EIG00056: 1.9656442 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082402 0.146810 2.00000000 :BAN00023: 23 0.100889 0.159092 2.00000000 :BAN00024: 24 0.121620 0.179359 2.00000000 :BAN00025: 25 0.157406 0.241202 2.00000000 :BAN00026: 26 0.202432 0.288661 2.00000000 :BAN00027: 27 0.223384 0.300621 2.00000000 :BAN00028: 28 0.225557 0.329901 1.99986421 :BAN00029: 29 0.269429 0.358983 1.92588496 :BAN00030: 30 0.269429 0.358983 1.85949055 :BAN00031: 31 0.306786 0.454161 0.11839873 :BAN00032: 32 0.307051 0.455375 0.09636155 :BAN00033: 33 0.393370 0.527686 0.00000000 :BAN00034: 34 0.393370 0.527686 0.00000000 :BAN00035: 35 0.588025 0.851681 0.00000000 :BAN00036: 36 0.695068 0.862231 0.00000000 :BAN00037: 37 0.771382 0.970735 0.00000000 Energy to separate low and high energystates: -0.08910 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82979 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42171 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047584 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3841 6.4386 6.1807 0.0345 2.1284 4.3102 0.0000 1.3796 1.2322 1.2410 2.3279 0.0000 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: 0.0622 -0.6219 6.0474 -3.5333 0.0562 -0.6166 0.0065 -0.7524 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: 0.3219 0.0517 0.3911 0.1036 6.1245 0.2526 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.540262 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645731 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.186010.0434 0.0107 0.7448 1.4412 0.0000 2.0085 2.0080 2.0071 4.0198 0.0000 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: 1.3001 -0.5911 0.0146 -0.6865 9.9819 -3.1232 0.0002 -2.7286 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: 0.1031 0.0781 2.1714 0.0998 0.0616 0.2136 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.398194 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.163566928 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5104330217 = 26.1884102745 sum_i Sigma_oo(i)*n(i)/2= 81.9454954799 *n/2= 82.0333380667 :EORB -0.664854836972 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460728921 Ry :2S 001: 2S -59.385364262 Ry :2PP001: 2P* -51.087494587 Ry :2P 001: 2P -50.170079270 Ry :3S 001: 3S -6.056303988 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1426.219 0.000 0.000 -1426.219 :1S 002: 1S -918.027998203 Ry :2S 002: 2S -117.293708685 Ry :2PP002: 2P* -105.141301560 Ry :2P 002: 2P -102.071920379 Ry :3S 002: 3S -14.906472789 Ry :3PP002: 3P* -10.751171173 Ry :3P 002: 3P -10.319611071 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.805668 0.000000 14883.070105 14888.875773 :RTO002: 2 54.281359 0.000000 39112.305866 39166.587224 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6133278 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466509 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6453338 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6172649 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0477117 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6436559 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026244 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015725 :DIS : CHARGE DISTANCE ( 0.0026244 for atom 1 spin 1) 0.0020985 :BIG check (qbig,qrms,qtot) 0.875D-03 0.153D-02 0.210D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77580 DISTAN 0.393D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.158D-01 % :REDuction and DMIX in Broyd: 1.0958 0.2000 :INFO : Block 1 0.251D+01 :INFO : Block 2 0.754D+00 :INFO : Block 3 0.962D+00 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.7847 Expected 0.8905 Next 0.7033 All 0.8480 :INFO : Bounds 0.317D-01 0.200D+00 0.142D+00 0.317D-01 :DIRM : MEMORY 2/8 RESCALE 3.617 RED 0.785 PRED 0.891 NEXT 0.703 :INFO : DMIXM and Projections 0.317D-01 0.703D+00 :DIRP : |BROYD|= 0.140D-02 |PRATT|= 0.228D-03 ANGLE= 0.5 DEGREES :DIRB : |BROYD|= 0.607D-02 |PRATT|= 0.979D-03 ANGLE= 0.6 DEGREES MSEC1 MIXING SCHEME WITH 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170176 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0475105 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6439807 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627485 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.924 0.000 0.000 369.924 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.924 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.924000000 partial forces ------- FeSe.scf0 -------- --------- :ITE018: 18. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31412E+00 :EFG001: EFG = 0.47689 *10**21 V / m**2 V20 TOT/SRF= 0.41300 -0.05088 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23844 0.00000 0.00000 -0.23844 0.00000 0.00000 0.00000 -0.23844 0.00000 0.00000 -0.23844 0.00000 0.00000 0.00000 0.47689 0.00000 0.00000 0.47689 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 Se VCOUL-ZERO = 0.12994E+00 :EFG002: EFG = -4.42976 *10**21 V / m**2 V20 TOT/SRF= -3.83629 0.00952 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21488 0.00000 0.00000 2.21488 0.00000 0.00000 0.00000 2.21488 0.00000 0.00000 2.21488 0.00000 0.00000 0.00000 -4.42976 0.00000 0.00000 -4.42976 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1799.066 0.000 0.000 1799.066 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491097E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491097E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4455867E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4455867E-03 :DEN : DENSITY INTEGRALS = -6223.883669 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65749 0.65159 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42572 -0.65749 -0.76823 v5,v5c,v5x 0.17237 0.65159 -0.47922 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67782 v5,v5c,v5x 0.07540 0.75321 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5699750 -3.5699750 -3.5615007 -3.5615007 -3.5581079 :EIG00006: -3.5562269 -3.1238293 -3.1237691 -3.1233199 -3.1232990 :EIG00011: -3.1228283 -3.1228283 -3.1227806 -3.1227806 -3.1220933 :EIG00016: -3.1220500 -0.6611995 -0.5699354 -0.0390904 0.0787548 :EIG00021: 0.0952124 0.0952124 0.1517592 0.1592447 0.1592447 :EIG00026: 0.2848509 0.2874684 0.3298986 0.3451193 0.3451193 :EIG00031: 0.3789396 0.4273291 0.5277749 0.5277749 0.5880224 :EIG00036: 0.7361979 0.7982151 0.8922338 0.8922338 0.9149765 :EIG00041: 1.2864757 1.3448759 1.3573987 1.3695864 1.3755129 :EIG00046: 1.3793663 1.3793663 1.4298015 1.4673438 1.4673438 :EIG00051: 1.5865882 1.5865882 1.6773654 1.7093635 1.8900123 :EIG00056: 1.9656758 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082417 0.146843 2.00000000 :BAN00023: 23 0.100897 0.159053 2.00000000 :BAN00024: 24 0.121625 0.179378 2.00000000 :BAN00025: 25 0.157437 0.241183 2.00000000 :BAN00026: 26 0.202425 0.288674 2.00000000 :BAN00027: 27 0.223347 0.300676 2.00000000 :BAN00028: 28 0.225518 0.329899 1.99989805 :BAN00029: 29 0.269423 0.358993 1.92587437 :BAN00030: 30 0.269423 0.358993 1.85956704 :BAN00031: 31 0.306798 0.454220 0.11832798 :BAN00032: 32 0.307063 0.455435 0.09633255 :BAN00033: 33 0.393402 0.527775 0.00000000 :BAN00034: 34 0.393402 0.527775 0.00000000 :BAN00035: 35 0.588022 0.851676 0.00000000 :BAN00036: 36 0.695104 0.862268 0.00000000 :BAN00037: 37 0.771420 0.970754 0.00000000 Energy to separate low and high energystates: -0.08909 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82980 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42173 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047991 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3842 6.4387 6.1809 0.0345 2.1284 4.3103 0.0000 1.3796 1.2324 1.2409 2.3279 0.0000 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: 0.0622 -0.6219 6.0474 -3.5332 0.0562 -0.6165 0.0065 -0.7524 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: 0.3220 0.0517 0.3912 0.1036 6.1246 0.2526 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.541743 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645252 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.185510.0435 0.0107 0.7446 1.4409 0.0000 2.0085 2.0080 2.0071 4.0198 0.0000 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: 1.3000 -0.5911 0.0146 -0.6862 9.9819 -3.1230 0.0002 -2.7285 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: 0.1032 0.0781 2.1709 0.0998 0.0616 0.2135 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.396621 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.158454975 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5104330217 = 26.1884102745 sum_i Sigma_oo(i)*n(i)/2= 81.9454954799 *n/2= 82.0333380667 :EORB -0.664854836972 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460347783 Ry :2S 001: 2S -59.385037239 Ry :2PP001: 2P* -51.087156405 Ry :2P 001: 2P -50.169742153 Ry :3S 001: 3S -6.056242838 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1427.474 0.000 0.000 -1427.474 :1S 002: 1S -918.027787004 Ry :2S 002: 2S -117.293512089 Ry :2PP002: 2P* -105.141103840 Ry :2P 002: 2P -102.071722827 Ry :3S 002: 3S -14.906263814 Ry :3PP002: 3P* -10.750962653 Ry :3P 002: 3P -10.319402495 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.807472 0.000000 14883.065473 14888.872944 :RTO002: 2 54.279410 0.000000 39112.306146 39166.585556 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6134718 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470576 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6448549 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170176 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0475105 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6439807 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015100 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009097 :DIS : CHARGE DISTANCE ( 0.0015100 for atom 1 spin 1) 0.0012098 :BIG check (qbig,qrms,qtot) 0.503D-03 0.881D-03 0.121D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77608 DISTAN 0.261D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.105D-01 % :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Block 1 0.253D+01 :INFO : Block 2 0.739D+00 :INFO : Block 3 0.993D+00 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.6629 Expected 0.7033 Next 0.5422 All 0.6628 :INFO : Bounds 0.479D-01 0.200D+00 0.184D+00 0.479D-01 :DIRM : MEMORY 3/8 RESCALE 3.679 RED 0.663 PRED 0.703 NEXT 0.542 :INFO : DMIXM and Projections 0.479D-01 0.542D+00 :DIRP : |BROYD|= 0.206D-02 |PRATT|= 0.232D-03 ANGLE= 8.4 DEGREES :DIRB : |BROYD|= 0.883D-02 |PRATT|= 0.980D-03 ANGLE= 8.3 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166442 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472616 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6444163 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627573 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.592 0.000 0.000 371.592 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.592 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.592000000 partial forces ------- FeSe.scf0 -------- --------- :ITE019: 19. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31385E+00 :EFG001: EFG = 0.47001 *10**21 V / m**2 V20 TOT/SRF= 0.40704 -0.05125 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23501 0.00000 0.00000 -0.23501 0.00000 0.00000 0.00000 -0.23501 0.00000 0.00000 -0.23501 0.00000 0.00000 0.00000 0.47001 0.00000 0.00000 0.47001 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 Se VCOUL-ZERO = 0.13006E+00 :EFG002: EFG = -4.40599 *10**21 V / m**2 V20 TOT/SRF= -3.81570 0.00968 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20299 0.00000 0.00000 2.20299 0.00000 0.00000 0.00000 2.20299 0.00000 0.00000 2.20299 0.00000 0.00000 0.00000 -4.40599 0.00000 0.00000 -4.40599 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1801.887 0.000 0.000 1801.887 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489064E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489064E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4452087E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4452087E-03 :DEN : DENSITY INTEGRALS = -6223.910950 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65782 0.65186 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42597 -0.65782 -0.76815 v5,v5c,v5x 0.17260 0.65186 -0.47926 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07538 0.75319 -0.67781 v5,v5c,v5x 0.07538 0.75319 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5698638 -3.5698638 -3.5613867 -3.5613867 -3.5579884 :EIG00006: -3.5561068 -3.1235742 -3.1235139 -3.1230645 -3.1230436 :EIG00011: -3.1225832 -3.1225832 -3.1225355 -3.1225355 -3.1218514 :EIG00016: -3.1218080 -0.6611276 -0.5698333 -0.0390732 0.0787477 :EIG00021: 0.0952464 0.0952464 0.1517466 0.1592987 0.1592987 :EIG00026: 0.2849090 0.2875541 0.3299445 0.3451781 0.3451781 :EIG00031: 0.3790123 0.4274427 0.5279131 0.5279131 0.5880234 :EIG00036: 0.7362192 0.7982496 0.8922190 0.8922190 0.9150049 :EIG00041: 1.2865781 1.3449334 1.3574635 1.3696753 1.3755236 :EIG00046: 1.3792747 1.3792747 1.4298161 1.4674382 1.4674382 :EIG00051: 1.5867002 1.5867002 1.6773613 1.7093694 1.8900200 :EIG00056: 1.9657312 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082459 0.146900 2.00000000 :BAN00023: 23 0.100928 0.159044 2.00000000 :BAN00024: 24 0.121655 0.179420 2.00000000 :BAN00025: 25 0.157491 0.241201 2.00000000 :BAN00026: 26 0.202453 0.288732 2.00000000 :BAN00027: 27 0.223331 0.300774 2.00000000 :BAN00028: 28 0.225499 0.329945 1.99991498 :BAN00029: 29 0.269457 0.359040 1.92588273 :BAN00030: 30 0.269457 0.359040 1.85963329 :BAN00031: 31 0.306859 0.454321 0.11825421 :BAN00032: 32 0.307124 0.455538 0.09631479 :BAN00033: 33 0.393487 0.527913 0.00000000 :BAN00034: 34 0.393487 0.527913 0.00000000 :BAN00035: 35 0.588023 0.851677 0.00000000 :BAN00036: 36 0.695164 0.862322 0.00000000 :BAN00037: 37 0.771479 0.970790 0.00000000 Energy to separate low and high energystates: -0.08907 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82986 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42178 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048290 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3843 6.4388 6.1809 0.0345 2.1284 4.3104 0.0000 1.3796 1.2325 1.2408 2.3279 0.0000 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: 0.0623 -0.6218 6.0475 -3.5331 0.0563 -0.6164 0.0065 -0.7523 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: 0.3220 0.0517 0.3914 0.1036 6.1246 0.2527 0.0281 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.543606 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.644733 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.185010.0435 0.0107 0.7444 1.4405 0.0000 2.0086 2.0080 2.0071 4.0198 0.0000 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: 1.2998 -0.5910 0.0147 -0.6859 9.9819 -3.1227 0.0002 -2.7283 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: 0.1034 0.0781 2.1703 0.0998 0.0616 0.2135 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.396640 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.150836466 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5104330217 = 26.1884102745 sum_i Sigma_oo(i)*n(i)/2= 81.9454954799 *n/2= 82.0333380667 :EORB -0.664854836972 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.459763926 Ry :2S 001: 2S -59.384522696 Ry :2PP001: 2P* -51.086626969 Ry :2P 001: 2P -50.169214146 Ry :3S 001: 3S -6.056105022 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1428.487 0.000 0.000 -1428.487 :1S 002: 1S -918.027563030 Ry :2S 002: 2S -117.293302234 Ry :2PP002: 2P* -105.140893902 Ry :2P 002: 2P -102.071512916 Ry :3S 002: 3S -14.906010195 Ry :3PP002: 3P* -10.750709498 Ry :3P 002: 3P -10.319148696 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.809793 0.000000 14883.059005 14888.868799 :RTO002: 2 54.276831 0.000000 39112.307411 39166.584242 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139124 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0473563 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6443357 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166442 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472616 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6444163 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003530 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003416 :DIS : CHARGE DISTANCE ( 0.0003530 for atom 1 spin 1) 0.0003473 :BIG check (qbig,qrms,qtot) 0.118D-03 0.246D-03 0.347D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77642 DISTAN 0.136D-02 % :CHARG: CLM CHARGE TOTAL 3.20606 DISTAN 0.527D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.255D+01 :INFO : Block 2 0.738D+00 :INFO : Block 3 0.995D+00 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.5134 Expected 0.5422 Next 0.7795 All 0.5050 :INFO : Bounds 0.948D-01 0.200D+00 0.128D+00 0.948D-01 :DIRM : MEMORY 4/8 RESCALE 3.706 RED 0.513 PRED 0.542 NEXT 0.779 :INFO : DMIXM and Projections 0.948D-01 0.779D+00 :DIRP : |BROYD|= 0.665D-03 |PRATT|= 0.242D-03 ANGLE= 11.9 DEGREES :DIRB : |BROYD|= 0.264D-02 |PRATT|= 0.981D-03 ANGLE= 12.1 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166234 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472515 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6444368 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627637 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 373.400 0.000 0.000 373.400 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 373.400 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 373.400000000 partial forces ------- FeSe.scf0 -------- --------- :ITE020: 20. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31387E+00 :EFG001: EFG = 0.46777 *10**21 V / m**2 V20 TOT/SRF= 0.40510 -0.05120 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23389 0.00000 0.00000 -0.23389 0.00000 0.00000 0.00000 -0.23389 0.00000 0.00000 -0.23389 0.00000 0.00000 0.00000 0.46777 0.00000 0.00000 0.46777 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 Se VCOUL-ZERO = 0.13006E+00 :EFG002: EFG = -4.39554 *10**21 V / m**2 V20 TOT/SRF= -3.80665 0.00970 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19777 0.00000 0.00000 2.19777 0.00000 0.00000 0.00000 2.19777 0.00000 0.00000 2.19777 0.00000 0.00000 0.00000 -4.39554 0.00000 0.00000 -4.39554 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1798.468 0.000 0.000 1798.468 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487447E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487447E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4450436E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4450436E-03 :DEN : DENSITY INTEGRALS = -6223.905473 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65778 0.65182 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42594 -0.65778 -0.76815 v5,v5c,v5x 0.17256 0.65182 -0.47926 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07538 0.75320 -0.67782 v5,v5c,v5x 0.07538 0.75320 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5698452 -3.5698452 -3.5613682 -3.5613682 -3.5579817 :EIG00006: -3.5561002 -3.1236322 -3.1235719 -3.1231223 -3.1231014 :EIG00011: -3.1226441 -3.1226441 -3.1225964 -3.1225964 -3.1219133 :EIG00016: -3.1218699 -0.6611176 -0.5698237 -0.0390717 0.0787620 :EIG00021: 0.0952622 0.0952622 0.1517739 0.1593114 0.1593114 :EIG00026: 0.2849177 0.2875564 0.3299648 0.3451899 0.3451899 :EIG00031: 0.3790366 0.4274319 0.5279170 0.5279170 0.5880343 :EIG00036: 0.7362349 0.7982529 0.8922242 0.8922242 0.9150085 :EIG00041: 1.2865630 1.3449264 1.3574629 1.3696749 1.3755204 :EIG00046: 1.3792913 1.3792913 1.4298246 1.4674338 1.4674338 :EIG00051: 1.5866930 1.5866930 1.6773723 1.7093758 1.8900288 :EIG00056: 1.9657348 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082473 0.146913 2.00000000 :BAN00023: 23 0.100938 0.159070 2.00000000 :BAN00024: 24 0.121672 0.179436 2.00000000 :BAN00025: 25 0.157504 0.241223 2.00000000 :BAN00026: 26 0.202468 0.288741 2.00000000 :BAN00027: 27 0.223352 0.300771 2.00000000 :BAN00028: 28 0.225516 0.329965 1.99990164 :BAN00029: 29 0.269471 0.359054 1.92589660 :BAN00030: 30 0.269471 0.359054 1.85960520 :BAN00031: 31 0.306875 0.454325 0.11827151 :BAN00032: 32 0.307140 0.455541 0.09632506 :BAN00033: 33 0.393501 0.527917 0.00000000 :BAN00034: 34 0.393501 0.527917 0.00000000 :BAN00035: 35 0.588034 0.851690 0.00000000 :BAN00036: 36 0.695169 0.862320 0.00000000 :BAN00037: 37 0.771477 0.970794 0.00000000 Energy to separate low and high energystates: -0.08907 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82987 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42180 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048190 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3843 6.4388 6.1808 0.0345 2.1284 4.3104 0.0000 1.3796 1.2325 1.2408 2.3279 0.0000 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: 0.0623 -0.6218 6.0475 -3.5331 0.0563 -0.6164 0.0065 -0.7523 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: 0.3220 0.0517 0.3914 0.1036 6.1245 0.2527 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.540970 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.644787 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.185010.0435 0.0107 0.7444 1.4406 0.0000 2.0086 2.0080 2.0071 4.0198 0.0000 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: 1.2998 -0.5910 0.0146 -0.6859 9.9819 -3.1228 0.0002 -2.7283 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: 0.1034 0.0781 2.1704 0.0998 0.0616 0.2135 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.399278 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.151518688 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5104330217 = 26.1884102745 sum_i Sigma_oo(i)*n(i)/2= 81.9454954799 *n/2= 82.0333380667 :EORB -0.664854836972 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.459837149 Ry :2S 001: 2S -59.384556064 Ry :2PP001: 2P* -51.086665959 Ry :2P 001: 2P -50.169252632 Ry :3S 001: 3S -6.056091172 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1426.387 0.000 0.000 -1426.387 :1S 002: 1S -918.027719800 Ry :2S 002: 2S -117.293445347 Ry :2PP002: 2P* -105.141040922 Ry :2P 002: 2P -102.071659395 Ry :3S 002: 3S -14.906072747 Ry :3PP002: 3P* -10.750771598 Ry :3P 002: 3P -10.319209093 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.809625 0.000000 14883.060682 14888.870307 :RTO002: 2 54.276713 0.000000 39112.310041 39166.586754 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140036 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472569 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6443895 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166234 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472515 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6444368 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002701 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001523 :DIS : CHARGE DISTANCE ( 0.0002701 for atom 1 spin 1) 0.0002112 :BIG check (qbig,qrms,qtot) 0.900D-04 0.155D-03 0.211D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77629 DISTAN 0.925D-03 % :CHARG: CLM CHARGE TOTAL 3.20605 DISTAN 0.362D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.255D+01 :INFO : Block 2 0.729D+00 :INFO : Block 3 0.102D+01 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.6825 Expected 0.7795 Next 0.4625 All 0.6854 :INFO : Bounds 0.138D+00 0.200D+00 0.216D+00 0.138D+00 :DIRM : MEMORY 5/8 RESCALE 3.726 RED 0.682 PRED 0.779 NEXT 0.462 :INFO : DMIXM and Projections 0.138D+00 0.462D+00 :DIRP : |BROYD|= 0.119D-02 |PRATT|= 0.241D-03 ANGLE= 12.3 DEGREES :DIRB : |BROYD|= 0.471D-02 |PRATT|= 0.981D-03 ANGLE= 13.9 DEGREES MSEC1 MIXING SCHEME WITH 0.138 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166160 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472170 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6444750 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627619 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 372.081 0.000 0.000 372.081 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 372.081 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 372.081000000 partial forces ------- FeSe.scf0 -------- --------- :ITE021: 21. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31390E+00 :EFG001: EFG = 0.46266 *10**21 V / m**2 V20 TOT/SRF= 0.40068 -0.05114 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23133 0.00000 0.00000 -0.23133 0.00000 0.00000 0.00000 -0.23133 0.00000 0.00000 -0.23133 0.00000 0.00000 0.00000 0.46266 0.00000 0.00000 0.46266 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 Se VCOUL-ZERO = 0.13008E+00 :EFG002: EFG = -4.37696 *10**21 V / m**2 V20 TOT/SRF= -3.79056 0.00974 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18848 0.00000 0.00000 2.18848 0.00000 0.00000 0.00000 2.18848 0.00000 0.00000 2.18848 0.00000 0.00000 0.00000 -4.37696 0.00000 0.00000 -4.37696 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1793.046 0.000 0.000 1793.046 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484372E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484372E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4447425E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4447425E-03 :DEN : DENSITY INTEGRALS = -6223.896555 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65775 0.65177 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42591 -0.65775 -0.76815 v5,v5c,v5x 0.17251 0.65177 -0.47926 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07538 0.75321 -0.67783 v5,v5c,v5x 0.07538 0.75321 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5698439 -3.5698439 -3.5613672 -3.5613672 -3.5579983 :EIG00006: -3.5561169 -3.1237047 -3.1236445 -3.1231945 -3.1231736 :EIG00011: -3.1227217 -3.1227217 -3.1226740 -3.1226740 -3.1219926 :EIG00016: -3.1219493 -0.6610995 -0.5698053 -0.0390723 0.0787722 :EIG00021: 0.0952762 0.0952762 0.1517959 0.1593277 0.1593277 :EIG00026: 0.2849107 0.2875429 0.3299708 0.3451903 0.3451903 :EIG00031: 0.3790495 0.4274145 0.5279150 0.5279150 0.5880522 :EIG00036: 0.7362508 0.7982522 0.8922303 0.8922303 0.9150130 :EIG00041: 1.2865378 1.3449140 1.3574627 1.3696735 1.3755142 :EIG00046: 1.3793128 1.3793128 1.4298390 1.4674281 1.4674281 :EIG00051: 1.5866823 1.5866823 1.6773920 1.7093840 1.8900446 :EIG00056: 1.9657338 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082486 0.146929 2.00000000 :BAN00023: 23 0.100945 0.159092 2.00000000 :BAN00024: 24 0.121691 0.179455 2.00000000 :BAN00025: 25 0.157520 0.241237 2.00000000 :BAN00026: 26 0.202473 0.288734 2.00000000 :BAN00027: 27 0.223367 0.300753 2.00000000 :BAN00028: 28 0.225526 0.329971 1.99989420 :BAN00029: 29 0.269470 0.359058 1.92590743 :BAN00030: 30 0.269470 0.359058 1.85957713 :BAN00031: 31 0.306876 0.454319 0.11828948 :BAN00032: 32 0.307141 0.455534 0.09633177 :BAN00033: 33 0.393500 0.527915 0.00000000 :BAN00034: 34 0.393500 0.527915 0.00000000 :BAN00035: 35 0.588052 0.851707 0.00000000 :BAN00036: 36 0.695171 0.862316 0.00000000 :BAN00037: 37 0.771470 0.970797 0.00000000 Energy to separate low and high energystates: -0.08907 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82987 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42180 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048172 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3843 6.4388 6.1808 0.0345 2.1284 4.3104 0.0000 1.3797 1.2325 1.2407 2.3279 0.0000 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: 0.0623 -0.6218 6.0475 -3.5331 0.0563 -0.6164 0.0065 -0.7523 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: 0.3220 0.0517 0.3914 0.1036 6.1245 0.2527 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.536856 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.644797 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.185010.0435 0.0107 0.7445 1.4406 0.0000 2.0086 2.0080 2.0071 4.0198 0.0000 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: 1.2998 -0.5909 0.0146 -0.6860 9.9819 -3.1228 0.0002 -2.7281 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: 0.1033 0.0781 2.1704 0.0999 0.0616 0.2135 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.402754 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.152850197 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5104330217 = 26.1884102745 sum_i Sigma_oo(i)*n(i)/2= 81.9454954799 *n/2= 82.0333380667 :EORB -0.664854836972 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460013869 Ry :2S 001: 2S -59.384659465 Ry :2PP001: 2P* -51.086779868 Ry :2P 001: 2P -50.169365597 Ry :3S 001: 3S -6.056098070 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.032 0.000 0.000 -1423.032 :1S 002: 1S -918.027918825 Ry :2S 002: 2S -117.293632243 Ry :2PP002: 2P* -105.141232253 Ry :2P 002: 2P -102.071850113 Ry :3S 002: 3S -14.906152260 Ry :3PP002: 3P* -10.750850419 Ry :3P 002: 3P -10.319285577 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.809431 0.000000 14883.063976 14888.873408 :RTO002: 2 54.276416 0.000000 39112.313605 39166.590021 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140199 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472382 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6444001 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166160 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472170 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6444750 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000859 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001427 :DIS : CHARGE DISTANCE ( 0.0001427 for atom 2 spin 1) 0.0001143 :BIG check (qbig,qrms,qtot) 0.476D-04 0.833D-04 0.114D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77605 DISTAN 0.289D-03 % :CHARG: CLM CHARGE TOTAL 3.20604 DISTAN 0.132D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.260D+01 :INFO : Block 2 0.738D+00 :INFO : Block 3 0.992D+00 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.3402 Expected 0.4625 Next 0.3364 All 0.3628 :INFO : Bounds 0.277D+00 0.200D+00 0.297D+00 0.200D+00 :DIRM : MEMORY 6/8 RESCALE 3.779 RED 0.340 PRED 0.462 NEXT 0.336 :INFO : DMIXM and Projections 0.200D+00 0.336D+00 :DIRP : |BROYD|= 0.356D-03 |PRATT|= 0.110D-03 ANGLE= 19.3 DEGREES :DIRB : |BROYD|= 0.156D-02 |PRATT|= 0.515D-03 ANGLE= 18.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166630 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472231 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6444454 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627619 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.014 0.000 0.000 370.014 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.014 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.014000000 partial forces ------- FeSe.scf0 -------- --------- :ITE022: 22. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31390E+00 :EFG001: EFG = 0.45860 *10**21 V / m**2 V20 TOT/SRF= 0.39716 -0.05113 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22930 0.00000 0.00000 -0.22930 0.00000 0.00000 0.00000 -0.22930 0.00000 0.00000 -0.22930 0.00000 0.00000 0.00000 0.45860 0.00000 0.00000 0.45860 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 Se VCOUL-ZERO = 0.13007E+00 :EFG002: EFG = -4.37276 *10**21 V / m**2 V20 TOT/SRF= -3.78692 0.00974 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18638 0.00000 0.00000 2.18638 0.00000 0.00000 0.00000 2.18638 0.00000 0.00000 2.18638 0.00000 0.00000 0.00000 -4.37276 0.00000 0.00000 -4.37276 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1792.848 0.000 0.000 1792.848 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483024E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483024E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446599E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446599E-03 :DEN : DENSITY INTEGRALS = -6223.897574 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65775 0.65177 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42591 -0.65775 -0.76815 v5,v5c,v5x 0.17250 0.65177 -0.47927 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07538 0.75321 -0.67783 v5,v5c,v5x 0.07538 0.75321 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5698500 -3.5698500 -3.5613734 -3.5613734 -3.5580019 :EIG00006: -3.5561205 -3.1236886 -3.1236284 -3.1231783 -3.1231574 :EIG00011: -3.1227062 -3.1227062 -3.1226586 -3.1226586 -3.1219773 :EIG00016: -3.1219340 -0.6611027 -0.5698094 -0.0390741 0.0787691 :EIG00021: 0.0952742 0.0952742 0.1517948 0.1593254 0.1593254 :EIG00026: 0.2849077 0.2875393 0.3299646 0.3451877 0.3451877 :EIG00031: 0.3790458 0.4274112 0.5279108 0.5279108 0.5880538 :EIG00036: 0.7362494 0.7982506 0.8922303 0.8922303 0.9150124 :EIG00041: 1.2865337 1.3449115 1.3574595 1.3696706 1.3755143 :EIG00046: 1.3793142 1.3793142 1.4298379 1.4674260 1.4674260 :EIG00051: 1.5866802 1.5866802 1.6774008 1.7093849 1.8900483 :EIG00056: 1.9657311 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082484 0.146926 2.00000000 :BAN00023: 23 0.100941 0.159090 2.00000000 :BAN00024: 24 0.121689 0.179453 2.00000000 :BAN00025: 25 0.157518 0.241236 2.00000000 :BAN00026: 26 0.202471 0.288731 2.00000000 :BAN00027: 27 0.223366 0.300749 2.00000000 :BAN00028: 28 0.225526 0.329965 1.99989975 :BAN00029: 29 0.269467 0.359055 1.92590174 :BAN00030: 30 0.269467 0.359055 1.85956463 :BAN00031: 31 0.306873 0.454314 0.11828868 :BAN00032: 32 0.307139 0.455530 0.09633219 :BAN00033: 33 0.393497 0.527911 0.00000000 :BAN00034: 34 0.393497 0.527911 0.00000000 :BAN00035: 35 0.588054 0.851707 0.00000000 :BAN00036: 36 0.695172 0.862315 0.00000000 :BAN00037: 37 0.771468 0.970795 0.00000000 Energy to separate low and high energystates: -0.08907 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82987 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42180 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048173 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3843 6.4388 6.1808 0.0345 2.1284 4.3104 0.0000 1.3797 1.2325 1.2407 2.3279 0.0000 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: 0.0623 -0.6218 6.0475 -3.5331 0.0563 -0.6164 0.0065 -0.7523 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: 0.3220 0.0517 0.3914 0.1036 6.1246 0.2527 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.537766 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.644808 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.185110.0435 0.0107 0.7445 1.4406 0.0000 2.0086 2.0080 2.0071 4.0198 0.0000 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: 1.2998 -0.5909 0.0146 -0.6860 9.9819 -3.1228 0.0002 -2.7281 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: 0.1033 0.0781 2.1704 0.0999 0.0616 0.2135 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.402918 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.152675561 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5104330217 = 26.1884102745 sum_i Sigma_oo(i)*n(i)/2= 81.9454954799 *n/2= 82.0333380667 :EORB -0.664854836972 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460068583 Ry :2S 001: 2S -59.384696214 Ry :2PP001: 2P* -51.086819369 Ry :2P 001: 2P -50.169404850 Ry :3S 001: 3S -6.056104085 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.897 0.000 0.000 -1422.897 :1S 002: 1S -918.027831432 Ry :2S 002: 2S -117.293566318 Ry :2PP002: 2P* -105.141162212 Ry :2P 002: 2P -102.071780643 Ry :3S 002: 3S -14.906135759 Ry :3PP002: 3P* -10.750833897 Ry :3P 002: 3P -10.319269911 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.809373 0.000000 14883.064974 14888.874347 :RTO002: 2 54.276510 0.000000 39112.312180 39166.588691 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139970 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472393 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6444105 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166630 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472231 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6444454 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000181 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000429 :DIS : CHARGE DISTANCE ( 0.0000429 for atom 2 spin 1) 0.0000305 :BIG check (qbig,qrms,qtot) 0.143D-04 0.233D-04 0.305D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77593 DISTAN 0.119D-03 % :CHARG: CLM CHARGE TOTAL 3.20604 DISTAN 0.306D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.253D+01 :INFO : Block 2 0.749D+00 :INFO : Block 3 0.970D+00 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.3340 Expected 0.3364 Next 0.3675 All 0.2416 :INFO : Bounds 0.400D+00 0.200D+00 0.272D+00 0.200D+00 :DIRM : MEMORY 7/8 RESCALE 3.671 RED 0.334 PRED 0.336 NEXT 0.367 :INFO : DMIXM and Projections 0.200D+00 0.367D+00 :DIRP : |BROYD|= 0.109D-03 |PRATT|= 0.442D-04 ANGLE= 26.5 DEGREES :DIRB : |BROYD|= 0.426D-03 |PRATT|= 0.124D-03 ANGLE= 23.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166826 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472264 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6444323 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627619 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.951 0.000 0.000 369.951 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.951 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.951000000 partial forces ------- FeSe.scf0 -------- --------- :ITE023: 23. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31390E+00 :EFG001: EFG = 0.45734 *10**21 V / m**2 V20 TOT/SRF= 0.39607 -0.05113 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22867 0.00000 0.00000 -0.22867 0.00000 0.00000 0.00000 -0.22867 0.00000 0.00000 -0.22867 0.00000 0.00000 0.00000 0.45734 0.00000 0.00000 0.45734 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 Se VCOUL-ZERO = 0.13007E+00 :EFG002: EFG = -4.37197 *10**21 V / m**2 V20 TOT/SRF= -3.78623 0.00974 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18598 0.00000 0.00000 2.18598 0.00000 0.00000 0.00000 2.18598 0.00000 0.00000 2.18598 0.00000 0.00000 0.00000 -4.37197 0.00000 0.00000 -4.37197 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1793.059 0.000 0.000 1793.059 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482599E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482599E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446398E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446398E-03 :DEN : DENSITY INTEGRALS = -6223.897791 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65775 0.65177 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42591 -0.65775 -0.76816 v5,v5c,v5x 0.17250 0.65177 -0.47927 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07538 0.75321 -0.67783 v5,v5c,v5x 0.07538 0.75321 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5698516 -3.5698516 -3.5613751 -3.5613751 -3.5580023 :EIG00006: -3.5561209 -3.1236868 -3.1236265 -3.1231764 -3.1231555 :EIG00011: -3.1227043 -3.1227043 -3.1226567 -3.1226567 -3.1219754 :EIG00016: -3.1219321 -0.6611054 -0.5698124 -0.0390749 0.0787675 :EIG00021: 0.0952727 0.0952727 0.1517937 0.1593235 0.1593235 :EIG00026: 0.2849070 0.2875388 0.3299625 0.3451869 0.3451869 :EIG00031: 0.3790445 0.4274108 0.5279092 0.5279092 0.5880532 :EIG00036: 0.7362482 0.7982499 0.8922300 0.8922300 0.9150116 :EIG00041: 1.2865332 1.3449112 1.3574579 1.3696694 1.3755148 :EIG00046: 1.3793135 1.3793135 1.4298363 1.4674253 1.4674253 :EIG00051: 1.5866799 1.5866799 1.6774037 1.7093847 1.8900490 :EIG00056: 1.9657303 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082482 0.146924 2.00000000 :BAN00023: 23 0.100939 0.159089 2.00000000 :BAN00024: 24 0.121687 0.179451 2.00000000 :BAN00025: 25 0.157516 0.241235 2.00000000 :BAN00026: 26 0.202470 0.288730 2.00000000 :BAN00027: 27 0.223365 0.300749 2.00000000 :BAN00028: 28 0.225525 0.329963 1.99990297 :BAN00029: 29 0.269466 0.359054 1.92590298 :BAN00030: 30 0.269466 0.359054 1.85956677 :BAN00031: 31 0.306873 0.454313 0.11829220 :BAN00032: 32 0.307138 0.455528 0.09633544 :BAN00033: 33 0.393495 0.527909 0.00000000 :BAN00034: 34 0.393495 0.527909 0.00000000 :BAN00035: 35 0.588053 0.851705 0.00000000 :BAN00036: 36 0.695172 0.862315 0.00000000 :BAN00037: 37 0.771467 0.970794 0.00000000 Energy to separate low and high energystates: -0.08907 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82987 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42179 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048171 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3843 6.4388 6.1808 0.0345 2.1284 4.3104 0.0000 1.3797 1.2325 1.2407 2.3279 0.0000 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: 0.0623 -0.6218 6.0475 -3.5331 0.0563 -0.6164 0.0065 -0.7523 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: 0.3220 0.0517 0.3914 0.1036 6.1245 0.2527 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.538168 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.644815 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.185110.0435 0.0107 0.7445 1.4406 0.0000 2.0086 2.0080 2.0071 4.0198 0.0000 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: 1.2998 -0.5909 0.0146 -0.6860 9.9819 -3.1228 0.0002 -2.7281 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: 0.1033 0.0781 2.1704 0.0999 0.0616 0.2135 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.402828 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.152693419 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5104330217 = 26.1884102745 sum_i Sigma_oo(i)*n(i)/2= 81.9454954799 *n/2= 82.0333380667 :EORB -0.664854836972 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460077166 Ry :2S 001: 2S -59.384702835 Ry :2PP001: 2P* -51.086826344 Ry :2P 001: 2P -50.169411793 Ry :3S 001: 3S -6.056105379 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.021 0.000 0.000 -1423.021 :1S 002: 1S -918.027810079 Ry :2S 002: 2S -117.293550342 Ry :2PP002: 2P* -105.141145155 Ry :2P 002: 2P -102.071763736 Ry :3S 002: 3S -14.906133690 Ry :3PP002: 3P* -10.750831821 Ry :3P 002: 3P -10.319268077 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.809361 0.000000 14883.065165 14888.874525 :RTO002: 2 54.276601 0.000000 39112.311791 39166.588393 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139877 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472371 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6444173 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166826 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472264 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6444323 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000106 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000139 :DIS : CHARGE DISTANCE ( 0.0000139 for atom 2 spin 1) 0.0000122 :BIG check (qbig,qrms,qtot) 0.462D-05 0.872D-05 0.122D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77589 DISTAN 0.593D-04 % :CHARG: CLM CHARGE TOTAL 3.20604 DISTAN 0.973D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.240D+01 :INFO : Block 2 0.756D+00 :INFO : Block 3 0.964D+00 :INFO : Dynamic rescale 0.345D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.4181 Expected 0.3675 Next 0.2623 All 0.3435 :INFO : Bounds 0.400D+00 0.200D+00 0.381D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.453 RED 0.418 PRED 0.367 NEXT 0.262 :INFO : DMIXM and Projections 0.200D+00 0.262D+00 :DIRP : |BROYD|= 0.630D-04 |PRATT|= 0.207D-04 ANGLE= 2.0 DEGREES :DIRB : |BROYD|= 0.107D-03 |PRATT|= 0.424D-04 ANGLE= 29.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166929 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472297 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6444238 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627619 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.038 0.000 0.000 370.038 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.038 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.038000000 partial forces ------- FeSe.scf0 -------- --------- :ITE024: 24. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31390E+00 :EFG001: EFG = 0.45702 *10**21 V / m**2 V20 TOT/SRF= 0.39579 -0.05113 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22851 0.00000 0.00000 -0.22851 0.00000 0.00000 0.00000 -0.22851 0.00000 0.00000 -0.22851 0.00000 0.00000 0.00000 0.45702 0.00000 0.00000 0.45702 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 Se VCOUL-ZERO = 0.13007E+00 :EFG002: EFG = -4.37241 *10**21 V / m**2 V20 TOT/SRF= -3.78661 0.00973 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18620 0.00000 0.00000 2.18620 0.00000 0.00000 0.00000 2.18620 0.00000 0.00000 2.18620 0.00000 0.00000 0.00000 -4.37241 0.00000 0.00000 -4.37241 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1793.439 0.000 0.000 1793.439 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482445E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482445E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446409E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446409E-03 :DEN : DENSITY INTEGRALS = -6223.897726 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65776 0.65178 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42591 -0.65776 -0.76816 v5,v5c,v5x 0.17251 0.65178 -0.47927 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07538 0.75321 -0.67784 v5,v5c,v5x 0.07538 0.75321 -0.67784 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5698503 -3.5698503 -3.5613737 -3.5613737 -3.5580002 :EIG00006: -3.5561188 -3.1236911 -3.1236309 -3.1231807 -3.1231598 :EIG00011: -3.1227084 -3.1227084 -3.1226607 -3.1226607 -3.1219793 :EIG00016: -3.1219360 -0.6611080 -0.5698155 -0.0390751 0.0787672 :EIG00021: 0.0952717 0.0952717 0.1517939 0.1593218 0.1593218 :EIG00026: 0.2849080 0.2875399 0.3299632 0.3451875 0.3451875 :EIG00031: 0.3790454 0.4274114 0.5279087 0.5279087 0.5880520 :EIG00036: 0.7362477 0.7982498 0.8922297 0.8922297 0.9150108 :EIG00041: 1.2865340 1.3449116 1.3574569 1.3696686 1.3755155 :EIG00046: 1.3793125 1.3793125 1.4298343 1.4674249 1.4674249 :EIG00051: 1.5866802 1.5866802 1.6774052 1.7093842 1.8900491 :EIG00056: 1.9657306 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082481 0.146922 2.00000000 :BAN00023: 23 0.100939 0.159090 2.00000000 :BAN00024: 24 0.121686 0.179449 2.00000000 :BAN00025: 25 0.157514 0.241235 2.00000000 :BAN00026: 26 0.202471 0.288731 2.00000000 :BAN00027: 27 0.223365 0.300750 2.00000000 :BAN00028: 28 0.225526 0.329963 1.99990269 :BAN00029: 29 0.269467 0.359055 1.92590282 :BAN00030: 30 0.269467 0.359055 1.85956521 :BAN00031: 31 0.306874 0.454313 0.11829192 :BAN00032: 32 0.307139 0.455529 0.09633589 :BAN00033: 33 0.393496 0.527909 0.00000000 :BAN00034: 34 0.393496 0.527909 0.00000000 :BAN00035: 35 0.588052 0.851704 0.00000000 :BAN00036: 36 0.695173 0.862315 0.00000000 :BAN00037: 37 0.771468 0.970794 0.00000000 Energy to separate low and high energystates: -0.08908 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82987 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42180 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048160 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3843 6.4388 6.1808 0.0345 2.1284 4.3104 0.0000 1.3797 1.2325 1.2407 2.3279 0.0000 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: 0.0623 -0.6218 6.0475 -3.5331 0.0563 -0.6164 0.0065 -0.7523 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: 0.3220 0.0517 0.3914 0.1036 6.1245 0.2527 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.538350 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.644824 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.185110.0435 0.0107 0.7445 1.4406 0.0000 2.0086 2.0080 2.0071 4.0198 0.0000 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: 1.2998 -0.5909 0.0146 -0.6860 9.9819 -3.1228 0.0002 -2.7281 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: 0.1033 0.0781 2.1704 0.0999 0.0616 0.2135 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.402609 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.152772657 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5104330217 = 26.1884102745 sum_i Sigma_oo(i)*n(i)/2= 81.9454954799 *n/2= 82.0333380667 :EORB -0.664854836972 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460065707 Ry :2S 001: 2S -59.384696353 Ry :2PP001: 2P* -51.086819201 Ry :2P 001: 2P -50.169404709 Ry :3S 001: 3S -6.056103643 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.256 0.000 0.000 -1423.256 :1S 002: 1S -918.027814737 Ry :2S 002: 2S -117.293554073 Ry :2PP002: 2P* -105.141148978 Ry :2P 002: 2P -102.071767546 Ry :3S 002: 3S -14.906137898 Ry :3PP002: 3P* -10.750836027 Ry :3P 002: 3P -10.319272296 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.809359 0.000000 14883.065050 14888.874409 :RTO002: 2 54.276700 0.000000 39112.311806 39166.588506 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139889 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472269 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6444269 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166929 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472297 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6444238 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000045 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000026 :DIS : CHARGE DISTANCE ( 0.0000045 for atom 1 spin 1) 0.0000035 :BIG check (qbig,qrms,qtot) 0.149D-05 0.258D-05 0.352D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77588 DISTAN 0.128D-04 % :CHARG: CLM CHARGE TOTAL 3.20604 DISTAN 0.281D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.233D+01 :INFO : Block 2 0.750D+00 :INFO : Block 3 0.981D+00 :INFO : Dynamic rescale 0.337D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.2552 Expected 0.2623 Next 0.5595 All 0.2741 :INFO : Bounds 0.400D+00 0.200D+00 0.179D+00 0.179D+00 :DIRM : MEMORY 8/8 RESCALE 3.368 RED 0.255 PRED 0.262 NEXT 0.560 :INFO : DMIXM and Projections 0.179D+00 0.560D+00 :DIRP : |BROYD|= 0.101D-04 |PRATT|= 0.390D-05 ANGLE= 25.2 DEGREES :DIRB : |BROYD|= 0.181D-04 |PRATT|= 0.103D-04 ANGLE= 40.9 DEGREES MSEC1 MIXING SCHEME WITH 0.179 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166932 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472295 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6444238 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627616 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.183 0.000 0.000 370.183 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.183 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.183000000 partial forces ------- FeSe.scf0 -------- --------- :ITE025: 25. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31390E+00 :EFG001: EFG = 0.45700 *10**21 V / m**2 V20 TOT/SRF= 0.39577 -0.05113 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22850 0.00000 0.00000 -0.22850 0.00000 0.00000 0.00000 -0.22850 0.00000 0.00000 -0.22850 0.00000 0.00000 0.00000 0.45700 0.00000 0.00000 0.45700 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 Se VCOUL-ZERO = 0.13007E+00 :EFG002: EFG = -4.37245 *10**21 V / m**2 V20 TOT/SRF= -3.78665 0.00973 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18622 0.00000 0.00000 2.18622 0.00000 0.00000 0.00000 2.18622 0.00000 0.00000 2.18622 0.00000 0.00000 0.00000 -4.37245 0.00000 0.00000 -4.37245 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1793.465 0.000 0.000 1793.465 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482408E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482408E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446407E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446407E-03 :DEN : DENSITY INTEGRALS = -6223.897740 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65776 0.65178 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42591 -0.65776 -0.76816 v5,v5c,v5x 0.17251 0.65178 -0.47927 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07538 0.75321 -0.67784 v5,v5c,v5x 0.07538 0.75321 -0.67784 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5698503 -3.5698503 -3.5613738 -3.5613738 -3.5580004 :EIG00006: -3.5561189 -3.1236911 -3.1236308 -3.1231807 -3.1231597 :EIG00011: -3.1227082 -3.1227082 -3.1226606 -3.1226606 -3.1219791 :EIG00016: -3.1219358 -0.6611079 -0.5698154 -0.0390749 0.0787673 :EIG00021: 0.0952717 0.0952717 0.1517940 0.1593218 0.1593218 :EIG00026: 0.2849079 0.2875399 0.3299632 0.3451874 0.3451874 :EIG00031: 0.3790454 0.4274116 0.5279087 0.5279087 0.5880521 :EIG00036: 0.7362478 0.7982497 0.8922298 0.8922298 0.9150107 :EIG00041: 1.2865341 1.3449115 1.3574569 1.3696686 1.3755156 :EIG00046: 1.3793126 1.3793126 1.4298343 1.4674249 1.4674249 :EIG00051: 1.5866803 1.5866803 1.6774057 1.7093843 1.8900495 :EIG00056: 1.9657306 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082481 0.146922 2.00000000 :BAN00023: 23 0.100939 0.159090 2.00000000 :BAN00024: 24 0.121686 0.179449 2.00000000 :BAN00025: 25 0.157514 0.241235 2.00000000 :BAN00026: 26 0.202471 0.288731 2.00000000 :BAN00027: 27 0.223365 0.300750 2.00000000 :BAN00028: 28 0.225526 0.329963 1.99990271 :BAN00029: 29 0.269467 0.359054 1.92590299 :BAN00030: 30 0.269467 0.359054 1.85956562 :BAN00031: 31 0.306873 0.454313 0.11829219 :BAN00032: 32 0.307139 0.455529 0.09633600 :BAN00033: 33 0.393496 0.527909 0.00000000 :BAN00034: 34 0.393496 0.527909 0.00000000 :BAN00035: 35 0.588052 0.851704 0.00000000 :BAN00036: 36 0.695173 0.862315 0.00000000 :BAN00037: 37 0.771468 0.970794 0.00000000 Energy to separate low and high energystates: -0.08907 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82987 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.051471 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3843 6.4386 6.1844 0.0345 2.1281 4.3105 0.0000 1.3835 1.2375 1.2371 2.3263 0.0000 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: 0.0623 -0.6218 6.0475 -3.5331 0.0563 -0.6164 0.0065 -0.7523 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: 0.3220 0.0515 0.3912 0.1030 6.1281 0.2519 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.527057 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.641301 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.181410.0437 0.0108 0.7435 1.4379 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.2998 -0.5909 0.0146 -0.6860 9.9819 -3.1228 0.0002 -2.7281 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: 0.1032 0.0779 2.1667 0.0994 0.0619 0.2126 0.0105 0.2519 :VZZ002: EFG INSIDE SPHERE 2 = -4.474758 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.164817523 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6361071611 = 26.2039945717 sum_i Sigma_oo(i)*n(i)/2= 82.0420686214 *n/2= 82.1388709713 :EORB -0.661894129804 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460063987 Ry :2S 001: 2S -59.384695754 Ry :2PP001: 2P* -51.086818458 Ry :2P 001: 2P -50.169403979 Ry :3S 001: 3S -6.056103722 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.274 0.000 0.000 -1423.274 :1S 002: 1S -918.027815445 Ry :2S 002: 2S -117.293554326 Ry :2PP002: 2P* -105.141149300 Ry :2P 002: 2P -102.071767858 Ry :3S 002: 3S -14.906137779 Ry :3PP002: 3P* -10.750835913 Ry :3P 002: 3P -10.319272178 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.808575 0.000000 14883.065034 14888.873609 :RTO002: 2 54.269490 0.000000 39112.311824 39166.581314 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144138 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0505379 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6409035 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166932 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472295 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6444238 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0037268 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0031552 :DIS : CHARGE DISTANCE ( 0.0037268 for atom 1 spin 1) 0.0034410 :BIG check (qbig,qrms,qtot) 0.124D-02 0.244D-02 0.344D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77588 DISTAN 0.641D-02 % :CHARG: CLM CHARGE TOTAL 3.20604 DISTAN 0.208D-01 % :REDuction and DMIX in Broyd: 1.0931 0.2000 :INFO : Block 1 0.233D+01 :INFO : Block 2 0.750D+00 :INFO : Block 3 0.981D+00 :INFO : Dynamic rescale 0.337D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 630.5645 Expected 0.5595 Next 0.0043 All 709.2525 :INFO : Bounds 0.894D-01 0.200D+00 0.233D+02 0.894D-01 :DIRM : MEMORY 8/8 RESCALE 3.366 RED ****** PRED 0.560 NEXT 0.004 :INFO : DMIXM and Projections 0.894D-01 0.428D-02 :DIRP : |BROYD|= 0.615D-04 |PRATT|= 0.974D-03 ANGLE= 122.4 DEGREES :DIRB : |BROYD|= 0.127D-03 |PRATT|= 0.366D-02 ANGLE= 115.2 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166814 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472256 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6444337 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.636703 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.191 0.000 0.000 370.191 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.191 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.191000000 partial forces ------- FeSe.scf0 -------- --------- :ITE026: 26. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31390E+00 :EFG001: EFG = 0.45737 *10**21 V / m**2 V20 TOT/SRF= 0.39609 -0.05113 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22868 0.00000 0.00000 -0.22868 0.00000 0.00000 0.00000 -0.22868 0.00000 0.00000 -0.22868 0.00000 0.00000 0.00000 0.45737 0.00000 0.00000 0.45737 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 Se VCOUL-ZERO = 0.13007E+00 :EFG002: EFG = -4.37210 *10**21 V / m**2 V20 TOT/SRF= -3.78635 0.00974 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18605 0.00000 0.00000 2.18605 0.00000 0.00000 0.00000 2.18605 0.00000 0.00000 2.18605 0.00000 0.00000 0.00000 -4.37210 0.00000 0.00000 -4.37210 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1793.190 0.000 0.000 1793.190 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482581E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482581E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446406E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446406E-03 :DEN : DENSITY INTEGRALS = -6223.897856 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65776 0.65178 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42591 -0.65776 -0.76816 v5,v5c,v5x 0.17251 0.65178 -0.47927 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07538 0.75321 -0.67783 v5,v5c,v5x 0.07538 0.75321 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5698502 -3.5698502 -3.5613736 -3.5613736 -3.5580008 :EIG00006: -3.5561194 -3.1236877 -3.1236274 -3.1231773 -3.1231564 :EIG00011: -3.1227052 -3.1227052 -3.1226575 -3.1226575 -3.1219762 :EIG00016: -3.1219329 -0.6611055 -0.5698125 -0.0390747 0.0787676 :EIG00021: 0.0952728 0.0952728 0.1517940 0.1593234 0.1593234 :EIG00026: 0.2849078 0.2875398 0.3299634 0.3451876 0.3451876 :EIG00031: 0.3790455 0.4274118 0.5279101 0.5279101 0.5880529 :EIG00036: 0.7362484 0.7982501 0.8922299 0.8922299 0.9150116 :EIG00041: 1.2865342 1.3449117 1.3574581 1.3696698 1.3755151 :EIG00046: 1.3793127 1.3793127 1.4298358 1.4674258 1.4674258 :EIG00051: 1.5866807 1.5866807 1.6774040 1.7093846 1.8900491 :EIG00056: 1.9657309 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082482 0.146924 2.00000000 :BAN00023: 23 0.100940 0.159090 2.00000000 :BAN00024: 24 0.121687 0.179451 2.00000000 :BAN00025: 25 0.157516 0.241235 2.00000000 :BAN00026: 26 0.202471 0.288731 2.00000000 :BAN00027: 27 0.223365 0.300750 2.00000000 :BAN00028: 28 0.225526 0.329963 1.99990230 :BAN00029: 29 0.269467 0.359055 1.92590262 :BAN00030: 30 0.269467 0.359055 1.85956584 :BAN00031: 31 0.306873 0.454313 0.11829086 :BAN00032: 32 0.307139 0.455529 0.09633479 :BAN00033: 33 0.393497 0.527910 0.00000000 :BAN00034: 34 0.393497 0.527910 0.00000000 :BAN00035: 35 0.588053 0.851705 0.00000000 :BAN00036: 36 0.695173 0.862315 0.00000000 :BAN00037: 37 0.771468 0.970795 0.00000000 Energy to separate low and high energystates: -0.08907 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82987 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.051479 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3843 6.4386 6.1844 0.0345 2.1281 4.3105 0.0000 1.3835 1.2375 1.2371 2.3263 0.0000 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: 0.0623 -0.6218 6.0475 -3.5331 0.0563 -0.6164 0.0065 -0.7523 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: 0.3220 0.0515 0.3912 0.1030 6.1281 0.2519 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.526891 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.641291 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.181410.0437 0.0108 0.7435 1.4379 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.2998 -0.5909 0.0146 -0.6860 9.9819 -3.1228 0.0002 -2.7281 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: 0.1032 0.0779 2.1667 0.0994 0.0619 0.2126 0.0105 0.2519 :VZZ002: EFG INSIDE SPHERE 2 = -4.474936 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.164731329 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6361071611 = 26.2039945717 sum_i Sigma_oo(i)*n(i)/2= 82.0420686214 *n/2= 82.1388709713 :EORB -0.661894129804 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460067731 Ry :2S 001: 2S -59.384696195 Ry :2PP001: 2P* -51.086819286 Ry :2P 001: 2P -50.169404773 Ry :3S 001: 3S -6.056103691 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.099 0.000 0.000 -1423.099 :1S 002: 1S -918.027815238 Ry :2S 002: 2S -117.293554141 Ry :2PP002: 2P* -105.141149207 Ry :2P 002: 2P -102.071767752 Ry :3S 002: 3S -14.906134595 Ry :3PP002: 3P* -10.750832728 Ry :3P 002: 3P -10.319268935 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.808591 0.000000 14883.065052 14888.873644 :RTO002: 2 54.269404 0.000000 39112.311886 39166.581291 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144175 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0505455 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6408940 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166814 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472256 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6444337 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0037352 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0031734 :DIS : CHARGE DISTANCE ( 0.0037352 for atom 1 spin 1) 0.0034543 :BIG check (qbig,qrms,qtot) 0.125D-02 0.245D-02 0.345D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77589 DISTAN 0.644D-02 % :CHARG: CLM CHARGE TOTAL 3.20604 DISTAN 0.208D-01 % :REDuction and DMIX in Broyd: 1.0931 0.2000 :INFO : Block 1 0.232D+01 :INFO : Block 2 0.759D+00 :INFO : Block 3 0.964D+00 :INFO : Dynamic rescale 0.333D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 1.0037 Expected 0.0043 Next 0.0036 All 1.0025 :INFO : Bounds 0.891D-01 0.200D+00 0.280D+02 0.891D-01 :DIRM : MEMORY 8/8 RESCALE 3.332 RED 1.004 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.891D-01 0.357D-02 :DIRP : |BROYD|= 0.157D-03 |PRATT|= 0.967D-03 ANGLE= 39.2 DEGREES :DIRB : |BROYD|= 0.425D-03 |PRATT|= 0.366D-02 ANGLE= 30.0 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167086 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472407 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6444049 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.636704 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.091 0.000 0.000 370.091 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.091 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.091000000 partial forces ------- FeSe.scf0 -------- --------- :ITE027: 27. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31390E+00 :EFG001: EFG = 0.45720 *10**21 V / m**2 V20 TOT/SRF= 0.39594 -0.05112 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22860 0.00000 0.00000 -0.22860 0.00000 0.00000 0.00000 -0.22860 0.00000 0.00000 -0.22860 0.00000 0.00000 0.00000 0.45720 0.00000 0.00000 0.45720 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 Se VCOUL-ZERO = 0.13006E+00 :EFG002: EFG = -4.37400 *10**21 V / m**2 V20 TOT/SRF= -3.78799 0.00972 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18700 0.00000 0.00000 2.18700 0.00000 0.00000 0.00000 2.18700 0.00000 0.00000 2.18700 0.00000 0.00000 0.00000 -4.37400 0.00000 0.00000 -4.37400 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1793.750 0.000 0.000 1793.750 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482414E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482414E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446616E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446616E-03 :DEN : DENSITY INTEGRALS = -6223.897016 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65775 0.65177 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42590 -0.65775 -0.76816 v5,v5c,v5x 0.17250 0.65177 -0.47927 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07538 0.75321 -0.67784 v5,v5c,v5x 0.07538 0.75321 -0.67784 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5698503 -3.5698503 -3.5613738 -3.5613738 -3.5580000 :EIG00006: -3.5561186 -3.1237026 -3.1236423 -3.1231922 -3.1231713 :EIG00011: -3.1227190 -3.1227190 -3.1226714 -3.1226714 -3.1219897 :EIG00016: -3.1219464 -0.6611121 -0.5698207 -0.0390750 0.0787684 :EIG00021: 0.0952709 0.0952709 0.1517960 0.1593192 0.1593192 :EIG00026: 0.2849086 0.2875398 0.3299645 0.3451876 0.3451876 :EIG00031: 0.3790459 0.4274092 0.5279051 0.5279051 0.5880511 :EIG00036: 0.7362476 0.7982490 0.8922304 0.8922304 0.9150092 :EIG00041: 1.2865322 1.3449102 1.3574543 1.3696655 1.3755161 :EIG00046: 1.3793149 1.3793149 1.4298323 1.4674218 1.4674218 :EIG00051: 1.5866773 1.5866773 1.6774070 1.7093840 1.8900495 :EIG00056: 1.9657298 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082480 0.146919 2.00000000 :BAN00023: 23 0.100939 0.159092 2.00000000 :BAN00024: 24 0.121685 0.179447 2.00000000 :BAN00025: 25 0.157512 0.241237 2.00000000 :BAN00026: 26 0.202472 0.288732 2.00000000 :BAN00027: 27 0.223367 0.300750 2.00000000 :BAN00028: 28 0.225528 0.329964 1.99989978 :BAN00029: 29 0.269469 0.359055 1.92590119 :BAN00030: 30 0.269469 0.359055 1.85955788 :BAN00031: 31 0.306874 0.454311 0.11829183 :BAN00032: 32 0.307140 0.455527 0.09633530 :BAN00033: 33 0.393496 0.527905 0.00000000 :BAN00034: 34 0.393496 0.527905 0.00000000 :BAN00035: 35 0.588051 0.851703 0.00000000 :BAN00036: 36 0.695172 0.862314 0.00000000 :BAN00037: 37 0.771467 0.970793 0.00000000 Energy to separate low and high energystates: -0.08908 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82987 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.051445 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3843 6.4386 6.1843 0.0345 2.1281 4.3105 0.0000 1.3835 1.2375 1.2371 2.3263 0.0000 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: 0.0623 -0.6218 6.0475 -3.5331 0.0563 -0.6164 0.0065 -0.7523 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: 0.3220 0.0515 0.3912 0.1030 6.1281 0.2519 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.527169 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.641328 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.181410.0437 0.0108 0.7435 1.4379 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.2998 -0.5910 0.0146 -0.6860 9.9819 -3.1228 0.0002 -2.7281 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: 0.1032 0.0779 2.1668 0.0994 0.0619 0.2126 0.0105 0.2519 :VZZ002: EFG INSIDE SPHERE 2 = -4.474601 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.165060602 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6361071611 = 26.2039945717 sum_i Sigma_oo(i)*n(i)/2= 82.0420686214 *n/2= 82.1388709713 :EORB -0.661894129804 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460061807 Ry :2S 001: 2S -59.384699094 Ry :2PP001: 2P* -51.086821201 Ry :2P 001: 2P -50.169406773 Ry :3S 001: 3S -6.056104072 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.477 0.000 0.000 -1423.477 :1S 002: 1S -918.027830424 Ry :2S 002: 2S -117.293566277 Ry :2PP002: 2P* -105.141161632 Ry :2P 002: 2P -102.071780137 Ry :3S 002: 3S -14.906149069 Ry :3PP002: 3P* -10.750847204 Ry :3P 002: 3P -10.319283469 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.808502 0.000000 14883.065007 14888.873509 :RTO002: 2 54.269640 0.000000 39112.311874 39166.581514 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144119 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0505114 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6409309 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167086 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472407 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6444049 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0036851 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0031141 :DIS : CHARGE DISTANCE ( 0.0036851 for atom 1 spin 1) 0.0033996 :BIG check (qbig,qrms,qtot) 0.123D-02 0.241D-02 0.340D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77587 DISTAN 0.632D-02 % :CHARG: CLM CHARGE TOTAL 3.20604 DISTAN 0.205D-01 % :REDuction and DMIX in Broyd: 1.0932 0.2000 :INFO : Block 1 0.231D+01 :INFO : Block 2 0.768D+00 :INFO : Block 3 0.946D+00 :INFO : Dynamic rescale 0.330D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 0.9830 Expected 0.0036 Next 0.0024 All 0.9849 :INFO : Bounds 0.905D-01 0.200D+00 0.418D+02 0.905D-01 :DIRM : MEMORY 8/8 RESCALE 3.300 RED 0.983 PRED 0.004 NEXT 0.002 :INFO : DMIXM and Projections 0.905D-01 0.239D-02 :DIRP : |BROYD|= 0.161D-03 |PRATT|= 0.954D-03 ANGLE= 151.8 DEGREES :DIRB : |BROYD|= 0.615D-03 |PRATT|= 0.366D-02 ANGLE= 152.0 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166852 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472204 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6444370 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.636697 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.273 0.000 0.000 370.273 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.273 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.273000000 partial forces ------- FeSe.scf0 -------- --------- :ITE028: 28. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31389E+00 :EFG001: EFG = 0.45686 *10**21 V / m**2 V20 TOT/SRF= 0.39566 -0.05114 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22843 0.00000 0.00000 -0.22843 0.00000 0.00000 0.00000 -0.22843 0.00000 0.00000 -0.22843 0.00000 0.00000 0.00000 0.45686 0.00000 0.00000 0.45686 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 Se VCOUL-ZERO = 0.13007E+00 :EFG002: EFG = -4.37167 *10**21 V / m**2 V20 TOT/SRF= -3.78598 0.00974 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18583 0.00000 0.00000 2.18583 0.00000 0.00000 0.00000 2.18583 0.00000 0.00000 2.18583 0.00000 0.00000 0.00000 -4.37167 0.00000 0.00000 -4.37167 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1793.512 0.000 0.000 1793.512 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482344E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482344E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446277E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446277E-03 :DEN : DENSITY INTEGRALS = -6223.898205 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65777 0.65179 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42592 -0.65777 -0.76815 v5,v5c,v5x 0.17251 0.65179 -0.47927 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07538 0.75321 -0.67784 v5,v5c,v5x 0.07538 0.75321 -0.67784 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5698509 -3.5698509 -3.5613743 -3.5613743 -3.5580011 :EIG00006: -3.5561197 -3.1236843 -3.1236240 -3.1231739 -3.1231529 :EIG00011: -3.1227018 -3.1227018 -3.1226541 -3.1226541 -3.1219728 :EIG00016: -3.1219294 -0.6611058 -0.5698123 -0.0390749 0.0787656 :EIG00021: 0.0952711 0.0952711 0.1517911 0.1593227 0.1593227 :EIG00026: 0.2849065 0.2875397 0.3299613 0.3451865 0.3451865 :EIG00031: 0.3790441 0.4274144 0.5279112 0.5279112 0.5880521 :EIG00036: 0.7362472 0.7982498 0.8922291 0.8922291 0.9150113 :EIG00041: 1.2865365 1.3449129 1.3574587 1.3696708 1.3755157 :EIG00046: 1.3793096 1.3793096 1.4298348 1.4674275 1.4674275 :EIG00051: 1.5866832 1.5866832 1.6774055 1.7093840 1.8900496 :EIG00056: 1.9657313 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082481 0.146923 2.00000000 :BAN00023: 23 0.100939 0.159087 2.00000000 :BAN00024: 24 0.121685 0.179449 2.00000000 :BAN00025: 25 0.157515 0.241233 2.00000000 :BAN00026: 26 0.202469 0.288730 2.00000000 :BAN00027: 27 0.223363 0.300751 2.00000000 :BAN00028: 28 0.225523 0.329961 1.99990448 :BAN00029: 29 0.269465 0.359053 1.92590224 :BAN00030: 30 0.269465 0.359053 1.85956992 :BAN00031: 31 0.306872 0.454314 0.11828916 :BAN00032: 32 0.307137 0.455530 0.09633420 :BAN00033: 33 0.393496 0.527911 0.00000000 :BAN00034: 34 0.393496 0.527911 0.00000000 :BAN00035: 35 0.588052 0.851703 0.00000000 :BAN00036: 36 0.695173 0.862316 0.00000000 :BAN00037: 37 0.771469 0.970794 0.00000000 Energy to separate low and high energystates: -0.08907 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82987 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.051497 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3843 6.4386 6.1844 0.0345 2.1281 4.3105 0.0000 1.3835 1.2375 1.2371 2.3263 0.0000 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: 0.0623 -0.6218 6.0475 -3.5331 0.0563 -0.6164 0.0065 -0.7523 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: 0.3220 0.0515 0.3912 0.1030 6.1281 0.2519 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.526965 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.641278 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.181310.0437 0.0108 0.7435 1.4379 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.2998 -0.5909 0.0146 -0.6860 9.9819 -3.1228 0.0002 -2.7281 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: 0.1032 0.0779 2.1667 0.0994 0.0619 0.2126 0.0105 0.2519 :VZZ002: EFG INSIDE SPHERE 2 = -4.474688 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.164697885 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6361071611 = 26.2039945717 sum_i Sigma_oo(i)*n(i)/2= 82.0420686214 *n/2= 82.1388709713 :EORB -0.661894129804 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460056780 Ry :2S 001: 2S -59.384688805 Ry :2PP001: 2P* -51.086811351 Ry :2P 001: 2P -50.169396889 Ry :3S 001: 3S -6.056103846 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.280 0.000 0.000 -1423.280 :1S 002: 1S -918.027810568 Ry :2S 002: 2S -117.293549857 Ry :2PP002: 2P* -105.141144854 Ry :2P 002: 2P -102.071763409 Ry :3S 002: 3S -14.906131086 Ry :3PP002: 3P* -10.750829225 Ry :3P 002: 3P -10.319265449 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.808644 0.000000 14883.064929 14888.873573 :RTO002: 2 54.269412 0.000000 39112.311884 39166.581296 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144083 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0505635 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6408806 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166852 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472204 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6444370 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0037653 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0031878 :DIS : CHARGE DISTANCE ( 0.0037653 for atom 1 spin 1) 0.0034765 :BIG check (qbig,qrms,qtot) 0.126D-02 0.247D-02 0.348D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77589 DISTAN 0.648D-02 % :CHARG: CLM CHARGE TOTAL 3.20604 DISTAN 0.210D-01 % :REDuction and DMIX in Broyd: 1.0931 0.2000 :INFO : Block 1 0.229D+01 :INFO : Block 2 0.773D+00 :INFO : Block 3 0.938D+00 :INFO : Dynamic rescale 0.327D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 1.0238 Expected 0.0024 Next 0.0032 All 1.0230 :INFO : Bounds 0.885D-01 0.200D+00 0.310D+02 0.885D-01 :DIRM : MEMORY 8/8 RESCALE 3.274 RED 1.024 PRED 0.002 NEXT 0.003 :INFO : DMIXM and Projections 0.885D-01 0.323D-02 :DIRP : |BROYD|= 0.348D-03 |PRATT|= 0.947D-03 ANGLE= 24.2 DEGREES :DIRB : |BROYD|= 0.153D-02 |PRATT|= 0.365D-02 ANGLE= 27.8 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167295 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472718 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6443635 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.636708 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.232 0.000 0.000 370.232 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.232 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.232000000 partial forces ------- FeSe.scf0 -------- --------- :ITE029: 29. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31393E+00 :EFG001: EFG = 0.45787 *10**21 V / m**2 V20 TOT/SRF= 0.39652 -0.05108 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22893 0.00000 0.00000 -0.22893 0.00000 0.00000 0.00000 -0.22893 0.00000 0.00000 -0.22893 0.00000 0.00000 0.00000 0.45787 0.00000 0.00000 0.45787 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 Se VCOUL-ZERO = 0.13005E+00 :EFG002: EFG = -4.37656 *10**21 V / m**2 V20 TOT/SRF= -3.79021 0.00971 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18828 0.00000 0.00000 2.18828 0.00000 0.00000 0.00000 2.18828 0.00000 0.00000 2.18828 0.00000 0.00000 0.00000 -4.37656 0.00000 0.00000 -4.37656 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1793.350 0.000 0.000 1793.350 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482805E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482805E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4447101E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4447101E-03 :DEN : DENSITY INTEGRALS = -6223.895414 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65771 0.65174 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42587 -0.65771 -0.76817 v5,v5c,v5x 0.17248 0.65174 -0.47926 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07538 0.75322 -0.67784 v5,v5c,v5x 0.07538 0.75322 -0.67784 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5698481 -3.5698481 -3.5613718 -3.5613718 -3.5579970 :EIG00006: -3.5561157 -3.1237250 -3.1236647 -3.1232146 -3.1231937 :EIG00011: -3.1227406 -3.1227406 -3.1226929 -3.1226929 -3.1220109 :EIG00016: -3.1219676 -0.6611184 -0.5698300 -0.0390750 0.0787746 :EIG00021: 0.0952739 0.0952739 0.1518067 0.1593172 0.1593172 :EIG00026: 0.2849139 0.2875406 0.3299716 0.3451914 0.3451914 :EIG00031: 0.3790505 0.4273988 0.5278970 0.5278970 0.5880517 :EIG00036: 0.7362500 0.7982492 0.8922329 0.8922329 0.9150081 :EIG00041: 1.2865234 1.3449053 1.3574485 1.3696582 1.3755154 :EIG00046: 1.3793260 1.3793260 1.4298316 1.4674129 1.4674129 :EIG00051: 1.5866668 1.5866668 1.6774063 1.7093851 1.8900482 :EIG00056: 1.9657275 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082482 0.146917 2.00000000 :BAN00023: 23 0.100941 0.159102 2.00000000 :BAN00024: 24 0.121688 0.179447 2.00000000 :BAN00025: 25 0.157510 0.241245 2.00000000 :BAN00026: 26 0.202479 0.288738 2.00000000 :BAN00027: 27 0.223376 0.300747 2.00000000 :BAN00028: 28 0.225538 0.329972 1.99989460 :BAN00029: 29 0.269476 0.359059 1.92590675 :BAN00030: 30 0.269476 0.359059 1.85954762 :BAN00031: 31 0.306880 0.454307 0.11830650 :BAN00032: 32 0.307145 0.455523 0.09634453 :BAN00033: 33 0.393499 0.527897 0.00000000 :BAN00034: 34 0.393499 0.527897 0.00000000 :BAN00035: 35 0.588052 0.851705 0.00000000 :BAN00036: 36 0.695169 0.862310 0.00000000 :BAN00037: 37 0.771463 0.970792 0.00000000 Energy to separate low and high energystates: -0.08908 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82988 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.051355 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3843 6.4386 6.1843 0.0345 2.1281 4.3105 0.0000 1.3835 1.2374 1.2371 2.3262 0.0000 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: 0.0623 -0.6218 6.0474 -3.5331 0.0563 -0.6164 0.0065 -0.7523 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: 0.3220 0.0515 0.3911 0.1030 6.1280 0.2519 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.527557 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.641406 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.181510.0437 0.0108 0.7435 1.4379 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.2999 -0.5910 0.0146 -0.6861 9.9819 -3.1229 0.0002 -2.7281 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: 0.1032 0.0779 2.1668 0.0994 0.0619 0.2126 0.0105 0.2519 :VZZ002: EFG INSIDE SPHERE 2 = -4.475075 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.165430588 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6361071611 = 26.2039945717 sum_i Sigma_oo(i)*n(i)/2= 82.0420686214 *n/2= 82.1388709713 :EORB -0.661894129804 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460091640 Ry :2S 001: 2S -59.384725054 Ry :2PP001: 2P* -51.086848088 Ry :2P 001: 2P -50.169433569 Ry :3S 001: 3S -6.056103389 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.308 0.000 0.000 -1423.308 :1S 002: 1S -918.027847039 Ry :2S 002: 2S -117.293581820 Ry :2PP002: 2P* -105.141177088 Ry :2P 002: 2P -102.071795604 Ry :3S 002: 3S -14.906171253 Ry :3PP002: 3P* -10.750869368 Ry :3P 002: 3P -10.319305750 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.808256 0.000000 14883.065436 14888.873692 :RTO002: 2 54.269863 0.000000 39112.311679 39166.581542 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144356 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0504213 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6410091 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167295 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472718 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6443635 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0035487 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0030063 :DIS : CHARGE DISTANCE ( 0.0035487 for atom 1 spin 1) 0.0032775 :BIG check (qbig,qrms,qtot) 0.118D-02 0.233D-02 0.328D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77585 DISTAN 0.610D-02 % :CHARG: CLM CHARGE TOTAL 3.20604 DISTAN 0.198D-01 % :REDuction and DMIX in Broyd: 1.0935 0.2000 :INFO : Block 1 0.229D+01 :INFO : Block 2 0.784D+00 :INFO : Block 3 0.919D+00 :INFO : Dynamic rescale 0.325D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.9425 Expected 0.0032 Next 0.0039 All 0.9422 :INFO : Bounds 0.939D-01 0.200D+00 0.254D+02 0.939D-01 :DIRM : MEMORY 8/8 RESCALE 3.246 RED 0.942 PRED 0.003 NEXT 0.004 :INFO : DMIXM and Projections 0.939D-01 0.394D-02 :DIRP : |BROYD|= 0.156D-03 |PRATT|= 0.940D-03 ANGLE= 26.9 DEGREES :DIRB : |BROYD|= 0.686D-03 |PRATT|= 0.365D-02 ANGLE= 29.2 DEGREES MSEC1 MIXING SCHEME WITH 0.094 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167488 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472939 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6443317 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.636677 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.042 0.000 0.000 370.042 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.042 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.042000000 partial forces ------- FeSe.scf0 -------- --------- :ITE030: 30. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31395E+00 :EFG001: EFG = 0.45825 *10**21 V / m**2 V20 TOT/SRF= 0.39685 -0.05106 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22912 0.00000 0.00000 -0.22912 0.00000 0.00000 0.00000 -0.22912 0.00000 0.00000 -0.22912 0.00000 0.00000 0.00000 0.45825 0.00000 0.00000 0.45825 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 Se VCOUL-ZERO = 0.13004E+00 :EFG002: EFG = -4.37876 *10**21 V / m**2 V20 TOT/SRF= -3.79212 0.00970 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18938 0.00000 0.00000 2.18938 0.00000 0.00000 0.00000 2.18938 0.00000 0.00000 2.18938 0.00000 0.00000 0.00000 -4.37876 0.00000 0.00000 -4.37876 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1793.306 0.000 0.000 1793.306 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483044E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483044E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4447482E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4447482E-03 :DEN : DENSITY INTEGRALS = -6223.894189 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65768 0.65172 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42585 -0.65768 -0.76817 v5,v5c,v5x 0.17246 0.65172 -0.47926 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07538 0.75322 -0.67784 v5,v5c,v5x 0.07538 0.75322 -0.67784 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5698472 -3.5698472 -3.5613709 -3.5613709 -3.5579949 :EIG00006: -3.5561136 -3.1237430 -3.1236828 -3.1232327 -3.1232118 :EIG00011: -3.1227578 -3.1227578 -3.1227101 -3.1227101 -3.1220279 :EIG00016: -3.1219846 -0.6611239 -0.5698378 -0.0390752 0.0787783 :EIG00021: 0.0952750 0.0952750 0.1518131 0.1593147 0.1593147 :EIG00026: 0.2849172 0.2875411 0.3299757 0.3451935 0.3451935 :EIG00031: 0.3790529 0.4273921 0.5278910 0.5278910 0.5880513 :EIG00036: 0.7362509 0.7982490 0.8922344 0.8922344 0.9150068 :EIG00041: 1.2865179 1.3449022 1.3574441 1.3696529 1.3755152 :EIG00046: 1.3793329 1.3793329 1.4298302 1.4674066 1.4674066 :EIG00051: 1.5866598 1.5866598 1.6774062 1.7093854 1.8900472 :EIG00056: 1.9657258 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082482 0.146914 2.00000000 :BAN00023: 23 0.100941 0.159108 2.00000000 :BAN00024: 24 0.121689 0.179446 2.00000000 :BAN00025: 25 0.157507 0.241250 2.00000000 :BAN00026: 26 0.202483 0.288741 2.00000000 :BAN00027: 27 0.223382 0.300746 2.00000000 :BAN00028: 28 0.225545 0.329976 1.99989192 :BAN00029: 29 0.269481 0.359061 1.92591089 :BAN00030: 30 0.269481 0.359061 1.85954262 :BAN00031: 31 0.306884 0.454304 0.11831725 :BAN00032: 32 0.307149 0.455520 0.09635156 :BAN00033: 33 0.393500 0.527891 0.00000000 :BAN00034: 34 0.393500 0.527891 0.00000000 :BAN00035: 35 0.588051 0.851705 0.00000000 :BAN00036: 36 0.695167 0.862307 0.00000000 :BAN00037: 37 0.771460 0.970791 0.00000000 Energy to separate low and high energystates: -0.08908 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82988 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42150 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.051294 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3842 6.4386 6.1842 0.0345 2.1281 4.3105 0.0000 1.3835 1.2374 1.2371 2.3262 0.0000 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: 0.0623 -0.6218 6.0474 -3.5331 0.0562 -0.6164 0.0065 -0.7523 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: 0.3220 0.0515 0.3911 0.1030 6.1280 0.2519 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.527985 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.641462 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.181510.0437 0.0108 0.7435 1.4380 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.2999 -0.5910 0.0146 -0.6861 9.9819 -3.1229 0.0002 -2.7281 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: 0.1032 0.0779 2.1669 0.0994 0.0619 0.2126 0.0105 0.2519 :VZZ002: EFG INSIDE SPHERE 2 = -4.475295 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.165759841 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6361071611 = 26.2039945717 sum_i Sigma_oo(i)*n(i)/2= 82.0420686214 *n/2= 82.1388709713 :EORB -0.661894129804 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460104765 Ry :2S 001: 2S -59.384739563 Ry :2PP001: 2P* -51.086862692 Ry :2P 001: 2P -50.169448160 Ry :3S 001: 3S -6.056103221 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.337 0.000 0.000 -1423.337 :1S 002: 1S -918.027864355 Ry :2S 002: 2S -117.293596846 Ry :2PP002: 2P* -105.141192295 Ry :2P 002: 2P -102.071810785 Ry :3S 002: 3S -14.906189088 Ry :3PP002: 3P* -10.750887193 Ry :3P 002: 3P -10.319323631 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.808091 0.000000 14883.065649 14888.873740 :RTO002: 2 54.270063 0.000000 39112.311621 39166.581684 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144466 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0503604 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6410646 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167488 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472939 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6443317 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0034558 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0029282 :DIS : CHARGE DISTANCE ( 0.0034558 for atom 1 spin 1) 0.0031920 :BIG check (qbig,qrms,qtot) 0.115D-02 0.226D-02 0.319D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77584 DISTAN 0.594D-02 % :CHARG: CLM CHARGE TOTAL 3.20604 DISTAN 0.192D-01 % :REDuction and DMIX in Broyd: 1.0936 0.2000 :INFO : Block 1 0.226D+01 :INFO : Block 2 0.782D+00 :INFO : Block 3 0.925D+00 :INFO : Dynamic rescale 0.320D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 0.9734 Expected 0.0039 Next 0.0038 All 0.9732 :INFO : Bounds 0.965D-01 0.200D+00 0.266D+02 0.965D-01 :DIRM : MEMORY 8/8 RESCALE 3.201 RED 0.973 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.965D-01 0.376D-02 :DIRP : |BROYD|= 0.160D-04 |PRATT|= 0.927D-03 ANGLE= 27.0 DEGREES :DIRB : |BROYD|= 0.656D-04 |PRATT|= 0.365D-02 ANGLE= 28.1 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167515 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472960 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6443282 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.636664 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.969 0.000 0.000 369.969 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.969 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.969000000 partial forces ------- FeSe.scf0 -------- --------- :ITE031: 31. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31396E+00 :EFG001: EFG = 0.45820 *10**21 V / m**2 V20 TOT/SRF= 0.39681 -0.05105 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22910 0.00000 0.00000 -0.22910 0.00000 0.00000 0.00000 -0.22910 0.00000 0.00000 -0.22910 0.00000 0.00000 0.00000 0.45820 0.00000 0.00000 0.45820 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 Se VCOUL-ZERO = 0.13004E+00 :EFG002: EFG = -4.37895 *10**21 V / m**2 V20 TOT/SRF= -3.79228 0.00970 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18947 0.00000 0.00000 2.18947 0.00000 0.00000 0.00000 2.18947 0.00000 0.00000 2.18947 0.00000 0.00000 0.00000 -4.37895 0.00000 0.00000 -4.37895 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1793.309 0.000 0.000 1793.309 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483058E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483058E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4447515E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4447515E-03 :DEN : DENSITY INTEGRALS = -6223.894064 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65768 0.65172 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42585 -0.65768 -0.76817 v5,v5c,v5x 0.17246 0.65172 -0.47926 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07538 0.75322 -0.67784 v5,v5c,v5x 0.07538 0.75322 -0.67784 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5698473 -3.5698473 -3.5613711 -3.5613711 -3.5579947 :EIG00006: -3.5561133 -3.1237449 -3.1236846 -3.1232346 -3.1232137 :EIG00011: -3.1227596 -3.1227596 -3.1227119 -3.1227119 -3.1220297 :EIG00016: -3.1219864 -0.6611246 -0.5698387 -0.0390752 0.0787785 :EIG00021: 0.0952751 0.0952751 0.1518135 0.1593144 0.1593144 :EIG00026: 0.2849175 0.2875411 0.3299759 0.3451937 0.3451937 :EIG00031: 0.3790529 0.4273914 0.5278903 0.5278903 0.5880512 :EIG00036: 0.7362509 0.7982490 0.8922345 0.8922345 0.9150066 :EIG00041: 1.2865173 1.3449019 1.3574436 1.3696523 1.3755152 :EIG00046: 1.3793336 1.3793336 1.4298301 1.4674060 1.4674060 :EIG00051: 1.5866591 1.5866591 1.6774061 1.7093854 1.8900470 :EIG00056: 1.9657256 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082482 0.146914 2.00000000 :BAN00023: 23 0.100941 0.159108 2.00000000 :BAN00024: 24 0.121689 0.179446 2.00000000 :BAN00025: 25 0.157507 0.241250 2.00000000 :BAN00026: 26 0.202483 0.288742 2.00000000 :BAN00027: 27 0.223382 0.300746 2.00000000 :BAN00028: 28 0.225545 0.329976 1.99989138 :BAN00029: 29 0.269482 0.359061 1.92590985 :BAN00030: 30 0.269482 0.359061 1.85953981 :BAN00031: 31 0.306884 0.454304 0.11831661 :BAN00032: 32 0.307149 0.455519 0.09635109 :BAN00033: 33 0.393500 0.527890 0.00000000 :BAN00034: 34 0.393500 0.527890 0.00000000 :BAN00035: 35 0.588051 0.851705 0.00000000 :BAN00036: 36 0.695167 0.862307 0.00000000 :BAN00037: 37 0.771460 0.970791 0.00000000 Energy to separate low and high energystates: -0.08908 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82988 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42150 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.051288 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3842 6.4386 6.1842 0.0345 2.1281 4.3105 0.0000 1.3835 1.2374 1.2371 2.3262 0.0000 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: 0.0623 -0.6218 6.0474 -3.5331 0.0562 -0.6164 0.0065 -0.7523 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: 0.3220 0.0515 0.3911 0.1030 6.1280 0.2519 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.528088 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.641468 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.181510.0437 0.0108 0.7435 1.4380 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.2999 -0.5910 0.0146 -0.6861 9.9819 -3.1229 0.0002 -2.7281 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: 0.1032 0.0779 2.1669 0.0994 0.0619 0.2126 0.0105 0.2519 :VZZ002: EFG INSIDE SPHERE 2 = -4.475318 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.165797493 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6361071611 = 26.2039945717 sum_i Sigma_oo(i)*n(i)/2= 82.0420686214 *n/2= 82.1388709713 :EORB -0.661894129804 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460105929 Ry :2S 001: 2S -59.384741055 Ry :2PP001: 2P* -51.086864171 Ry :2P 001: 2P -50.169449639 Ry :3S 001: 3S -6.056103335 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.344 0.000 0.000 -1423.344 :1S 002: 1S -918.027865871 Ry :2S 002: 2S -117.293598206 Ry :2PP002: 2P* -105.141193658 Ry :2P 002: 2P -102.071812147 Ry :3S 002: 3S -14.906190928 Ry :3PP002: 3P* -10.750889031 Ry :3P 002: 3P -10.319325479 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.808074 0.000000 14883.065688 14888.873762 :RTO002: 2 54.270087 0.000000 39112.311616 39166.581703 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144471 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0503545 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6410703 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167515 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472960 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6443282 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0034462 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0029199 :DIS : CHARGE DISTANCE ( 0.0034462 for atom 1 spin 1) 0.0031830 :BIG check (qbig,qrms,qtot) 0.115D-02 0.226D-02 0.318D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77584 DISTAN 0.593D-02 % :CHARG: CLM CHARGE TOTAL 3.20604 DISTAN 0.192D-01 % :REDuction and DMIX in Broyd: 1.0937 0.2000 :INFO : Block 1 0.228D+01 :INFO : Block 2 0.776D+00 :INFO : Block 3 0.934D+00 :INFO : Dynamic rescale 0.324D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.9972 Expected 0.0038 Next 0.0068 All 0.9973 :INFO : Bounds 0.967D-01 0.200D+00 0.147D+02 0.967D-01 :DIRM : MEMORY 8/8 RESCALE 3.241 RED 0.997 PRED 0.004 NEXT 0.007 :INFO : DMIXM and Projections 0.967D-01 0.678D-02 :DIRP : |BROYD|= 0.165D-02 |PRATT|= 0.939D-03 ANGLE= 25.9 DEGREES :DIRB : |BROYD|= 0.709D-02 |PRATT|= 0.365D-02 ANGLE= 28.1 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169827 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0475319 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6439767 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.636662 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.965 0.000 0.000 369.965 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.965 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.965000000 partial forces ------- FeSe.scf0 -------- --------- :ITE032: 32. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31417E+00 :EFG001: EFG = 0.45938 *10**21 V / m**2 V20 TOT/SRF= 0.39783 -0.05079 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22969 0.00000 0.00000 -0.22969 0.00000 0.00000 0.00000 -0.22969 0.00000 0.00000 -0.22969 0.00000 0.00000 0.00000 0.45938 0.00000 0.00000 0.45938 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 Se VCOUL-ZERO = 0.12994E+00 :EFG002: EFG = -4.40072 *10**21 V / m**2 V20 TOT/SRF= -3.81113 0.00959 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20036 0.00000 0.00000 2.20036 0.00000 0.00000 0.00000 2.20036 0.00000 0.00000 2.20036 0.00000 0.00000 0.00000 -4.40072 0.00000 0.00000 -4.40072 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1792.818 0.000 0.000 1792.818 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485201E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485201E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4451330E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4451330E-03 :DEN : DENSITY INTEGRALS = -6223.881050 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65743 0.65151 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42565 -0.65743 -0.76823 v5,v5c,v5x 0.17229 0.65151 -0.47923 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75323 -0.67784 v5,v5c,v5x 0.07540 0.75323 -0.67784 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5698418 -3.5698418 -3.5613668 -3.5613668 -3.5579697 :EIG00006: -3.5560886 -3.1239378 -3.1238775 -3.1234277 -3.1234068 :EIG00011: -3.1229442 -3.1229442 -3.1228965 -3.1228965 -3.1222118 :EIG00016: -3.1221685 -0.6611860 -0.5699240 -0.0390774 0.0788142 :EIG00021: 0.0952870 0.0952870 0.1518785 0.1592872 0.1592872 :EIG00026: 0.2849541 0.2875473 0.3300145 0.3452163 0.3452163 :EIG00031: 0.3790745 0.4273177 0.5278245 0.5278245 0.5880464 :EIG00036: 0.7362583 0.7982483 0.8922498 0.8922498 0.9149936 :EIG00041: 1.2864571 1.3448685 1.3573953 1.3695947 1.3755140 :EIG00046: 1.3794079 1.3794079 1.4298157 1.4673384 1.4673384 :EIG00051: 1.5865831 1.5865831 1.6774049 1.7093890 1.8900347 :EIG00056: 1.9657068 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082484 0.146883 2.00000000 :BAN00023: 23 0.100946 0.159171 2.00000000 :BAN00024: 24 0.121697 0.179434 2.00000000 :BAN00025: 25 0.157480 0.241302 2.00000000 :BAN00026: 26 0.202527 0.288780 2.00000000 :BAN00027: 27 0.223441 0.300733 2.00000000 :BAN00028: 28 0.225616 0.330015 1.99985549 :BAN00029: 29 0.269534 0.359087 1.92592022 :BAN00030: 30 0.269534 0.359087 1.85942989 :BAN00031: 31 0.306922 0.454271 0.11839344 :BAN00032: 32 0.307188 0.455485 0.09640096 :BAN00033: 33 0.393513 0.527824 0.00000000 :BAN00034: 34 0.393513 0.527824 0.00000000 :BAN00035: 35 0.588046 0.851709 0.00000000 :BAN00036: 36 0.695145 0.862277 0.00000000 :BAN00037: 37 0.771433 0.970780 0.00000000 Energy to separate low and high energystates: -0.08908 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82990 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050635 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3841 6.4385 6.1838 0.0345 2.1281 4.3104 0.0000 1.3834 1.2373 1.2372 2.3259 0.0000 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: 0.0622 -0.6219 6.0474 -3.5331 0.0562 -0.6165 0.0065 -0.7524 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: 0.3219 0.0515 0.3911 0.1030 6.1276 0.2520 0.0280 0.1459 :VZZ001: EFG INSIDE SPHERE 1 = 0.534873 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.642067 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.182110.0437 0.0108 0.7437 1.4384 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3000 -0.5910 0.0146 -0.6863 9.9819 -3.1231 0.0002 -2.7284 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: 0.1031 0.0779 2.1675 0.0994 0.0619 0.2127 0.0105 0.2519 :VZZ002: EFG INSIDE SPHERE 2 = -4.477443 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169385490 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6361071611 = 26.2039945717 sum_i Sigma_oo(i)*n(i)/2= 82.0420686214 *n/2= 82.1388709713 :EORB -0.661894129804 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460248417 Ry :2S 001: 2S -59.384899970 Ry :2PP001: 2P* -51.087023963 Ry :2P 001: 2P -50.169609294 Ry :3S 001: 3S -6.056104016 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.631 0.000 0.000 -1423.631 :1S 002: 1S -918.028035964 Ry :2S 002: 2S -117.293748806 Ry :2PP002: 2P* -105.141345275 Ry :2P 002: 2P -102.071963616 Ry :3S 002: 3S -14.906381752 Ry :3PP002: 3P* -10.751079726 Ry :3P 002: 3P -10.319516934 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.806279 0.000000 14883.068739 14888.875018 :RTO002: 2 54.272312 0.000000 39112.310948 39166.583259 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145540 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0497019 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6416695 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169827 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0475319 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6439767 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024392 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0020664 :DIS : CHARGE DISTANCE ( 0.0024392 for atom 1 spin 1) 0.0022528 :BIG check (qbig,qrms,qtot) 0.813D-03 0.160D-02 0.225D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77574 DISTAN 0.419D-02 % :CHARG: CLM CHARGE TOTAL 3.20605 DISTAN 0.136D-01 % :REDuction and DMIX in Broyd: 1.0955 0.2000 :INFO : Block 1 0.239D+01 :INFO : Block 2 0.772D+00 :INFO : Block 3 0.933D+00 :INFO : Dynamic rescale 0.340D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 0.7072 Expected 0.0068 Next 0.0098 All 0.7077 :INFO : Bounds 0.137D+00 0.200D+00 0.102D+02 0.137D+00 :DIRM : MEMORY 8/8 RESCALE 3.403 RED 0.707 PRED 0.007 NEXT 0.010 :INFO : DMIXM and Projections 0.137D+00 0.979D-02 :DIRP : |BROYD|= 0.105D-02 |PRATT|= 0.984D-03 ANGLE= 26.1 DEGREES :DIRB : |BROYD|= 0.431D-02 |PRATT|= 0.366D-02 ANGLE= 28.1 DEGREES MSEC1 MIXING SCHEME WITH 0.137 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6171207 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476765 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6437632 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.636520 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.187 0.000 0.000 369.187 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.187 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.187000000 partial forces ------- FeSe.scf0 -------- --------- :ITE033: 33. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31430E+00 :EFG001: EFG = 0.46065 *10**21 V / m**2 V20 TOT/SRF= 0.39894 -0.05062 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23033 0.00000 0.00000 -0.23033 0.00000 0.00000 0.00000 -0.23033 0.00000 0.00000 -0.23033 0.00000 0.00000 0.00000 0.46065 0.00000 0.00000 0.46065 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 Se VCOUL-ZERO = 0.12988E+00 :EFG002: EFG = -4.41381 *10**21 V / m**2 V20 TOT/SRF= -3.82247 0.00952 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20690 0.00000 0.00000 2.20690 0.00000 0.00000 0.00000 2.20690 0.00000 0.00000 2.20690 0.00000 0.00000 0.00000 -4.41381 0.00000 0.00000 -4.41381 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1792.408 0.000 0.000 1792.408 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486559E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486559E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4453641E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4453641E-03 :DEN : DENSITY INTEGRALS = -6223.873116 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65727 0.65138 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42553 -0.65727 -0.76826 v5,v5c,v5x 0.17218 0.65138 -0.47920 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75325 -0.67784 v5,v5c,v5x 0.07540 0.75325 -0.67784 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5698357 -3.5698357 -3.5613615 -3.5613615 -3.5579536 :EIG00006: -3.5560727 -3.1240563 -3.1239960 -3.1235465 -3.1235256 :EIG00011: -3.1230578 -3.1230578 -3.1230101 -3.1230101 -3.1223238 :EIG00016: -3.1222806 -0.6612233 -0.5699760 -0.0390786 0.0788374 :EIG00021: 0.0952952 0.0952952 0.1519207 0.1592711 0.1592711 :EIG00026: 0.2849773 0.2875518 0.3300409 0.3452313 0.3452313 :EIG00031: 0.3790905 0.4272726 0.5277849 0.5277849 0.5880436 :EIG00036: 0.7362637 0.7982481 0.8922595 0.8922595 0.9149856 :EIG00041: 1.2864202 1.3448483 1.3573659 1.3695598 1.3755131 :EIG00046: 1.3794539 1.3794539 1.4298073 1.4672972 1.4672972 :EIG00051: 1.5865366 1.5865366 1.6774032 1.7093912 1.8900267 :EIG00056: 1.9656962 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082485 0.146866 2.00000000 :BAN00023: 23 0.100950 0.159212 2.00000000 :BAN00024: 24 0.121704 0.179428 2.00000000 :BAN00025: 25 0.157464 0.241335 2.00000000 :BAN00026: 26 0.202556 0.288805 2.00000000 :BAN00027: 27 0.223479 0.300726 2.00000000 :BAN00028: 28 0.225660 0.330041 1.99982864 :BAN00029: 29 0.269567 0.359103 1.92593016 :BAN00030: 30 0.269567 0.359103 1.85936448 :BAN00031: 31 0.306947 0.454252 0.11844345 :BAN00032: 32 0.307212 0.455465 0.09643327 :BAN00033: 33 0.393522 0.527785 0.00000000 :BAN00034: 34 0.393522 0.527785 0.00000000 :BAN00035: 35 0.588044 0.851711 0.00000000 :BAN00036: 36 0.695132 0.862259 0.00000000 :BAN00037: 37 0.771417 0.970773 0.00000000 Energy to separate low and high energystates: -0.08908 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82992 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050229 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3841 6.4384 6.1835 0.0345 2.1281 4.3103 0.0000 1.3833 1.2372 1.2372 2.3257 0.0000 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: 0.0622 -0.6219 6.0474 -3.5331 0.0562 -0.6165 0.0065 -0.7524 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: 0.3219 0.0515 0.3910 0.1030 6.1273 0.2520 0.0280 0.1459 :VZZ001: EFG INSIDE SPHERE 1 = 0.538313 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.642437 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.182510.0437 0.0108 0.7439 1.4386 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3001 -0.5911 0.0146 -0.6865 9.9819 -3.1232 0.0002 -2.7286 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: 0.1030 0.0779 2.1679 0.0994 0.0618 0.2128 0.0105 0.2520 :VZZ002: EFG INSIDE SPHERE 2 = -4.478912 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171540445 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6361071611 = 26.2039945717 sum_i Sigma_oo(i)*n(i)/2= 82.0420686214 *n/2= 82.1388709713 :EORB -0.661894129804 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460336312 Ry :2S 001: 2S -59.384995616 Ry :2PP001: 2P* -51.087120429 Ry :2P 001: 2P -50.169705652 Ry :3S 001: 3S -6.056102289 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.737 0.000 0.000 -1423.737 :1S 002: 1S -918.028141118 Ry :2S 002: 2S -117.293842454 Ry :2PP002: 2P* -105.141439517 Ry :2P 002: 2P -102.072057771 Ry :3S 002: 3S -14.906499125 Ry :3PP002: 3P* -10.751197008 Ry :3P 002: 3P -10.319634656 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.805181 0.000000 14883.070645 14888.875825 :RTO002: 2 54.273653 0.000000 39112.310570 39166.584223 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146260 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0492955 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6420400 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6171207 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476765 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6437632 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018266 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015428 :DIS : CHARGE DISTANCE ( 0.0018266 for atom 1 spin 1) 0.0016847 :BIG check (qbig,qrms,qtot) 0.609D-03 0.120D-02 0.168D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.313D-02 % :CHARG: CLM CHARGE TOTAL 3.20606 DISTAN 0.102D-01 % :REDuction and DMIX in Broyd: 1.0966 0.2000 :INFO : Block 1 0.245D+01 :INFO : Block 2 0.777D+00 :INFO : Block 3 0.921D+00 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.7479 Expected 0.0098 Next 0.0175 All 0.7484 :INFO : Bounds 0.183D+00 0.200D+00 0.571D+01 0.183D+00 :DIRM : MEMORY 8/8 RESCALE 3.492 RED 0.748 PRED 0.010 NEXT 0.018 :INFO : DMIXM and Projections 0.183D+00 0.175D-01 :DIRP : |BROYD|= 0.320D-02 |PRATT|= 0.101D-02 ANGLE= 26.0 DEGREES :DIRB : |BROYD|= 0.129D-01 |PRATT|= 0.367D-02 ANGLE= 28.1 DEGREES MSEC1 MIXING SCHEME WITH 0.183 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6175320 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481040 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431300 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.636431 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 368.671 0.000 0.000 368.671 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 368.671 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 368.671000000 partial forces ------- FeSe.scf0 -------- --------- :ITE034: 34. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.46492 *10**21 V / m**2 V20 TOT/SRF= 0.40263 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23246 0.00000 0.00000 -0.23246 0.00000 0.00000 0.00000 -0.23246 0.00000 0.00000 -0.23246 0.00000 0.00000 0.00000 0.46492 0.00000 0.00000 0.46492 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.45308 *10**21 V / m**2 V20 TOT/SRF= -3.85648 0.00932 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22654 0.00000 0.00000 2.22654 0.00000 0.00000 0.00000 2.22654 0.00000 0.00000 2.22654 0.00000 0.00000 0.00000 -4.45308 0.00000 0.00000 -4.45308 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.269 0.000 0.000 1791.269 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490631E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490631E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460588E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460588E-03 :DEN : DENSITY INTEGRALS = -6223.849284 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65680 0.65101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42516 -0.65680 -0.76836 v5,v5c,v5x 0.17187 0.65101 -0.47914 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07543 0.75328 -0.67785 v5,v5c,v5x 0.07543 0.75328 -0.67785 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5698216 -3.5698216 -3.5613497 -3.5613497 -3.5579112 :EIG00006: -3.5560307 -3.1244083 -3.1243479 -3.1238989 -3.1238780 :EIG00011: -3.1233947 -3.1233947 -3.1233471 -3.1233471 -3.1226563 :EIG00016: -3.1226130 -0.6613341 -0.5701301 -0.0390822 0.0789051 :EIG00021: 0.0953173 0.0953173 0.1520431 0.1592224 0.1592224 :EIG00026: 0.2850425 0.2875620 0.3301159 0.3452726 0.3452726 :EIG00031: 0.3791346 0.4271387 0.5276656 0.5276656 0.5880351 :EIG00036: 0.7362785 0.7982462 0.8922882 0.8922882 0.9149612 :EIG00041: 1.2863103 1.3447882 1.3572787 1.3694559 1.3755107 :EIG00046: 1.3795897 1.3795897 1.4297819 1.4671746 1.4671746 :EIG00051: 1.5863983 1.5863983 1.6773982 1.7093972 1.8900030 :EIG00056: 1.9656637 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082489 0.146811 2.00000000 :BAN00023: 23 0.100961 0.159331 2.00000000 :BAN00024: 24 0.121721 0.179407 2.00000000 :BAN00025: 25 0.157415 0.241432 2.00000000 :BAN00026: 26 0.202636 0.288873 2.00000000 :BAN00027: 27 0.223588 0.300702 2.00000000 :BAN00028: 28 0.225788 0.330116 1.99973723 :BAN00029: 29 0.269662 0.359150 1.92596034 :BAN00030: 30 0.269662 0.359150 1.85917645 :BAN00031: 31 0.307017 0.454193 0.11859296 :BAN00032: 32 0.307282 0.455403 0.09652873 :BAN00033: 33 0.393546 0.527666 0.00000000 :BAN00034: 34 0.393546 0.527666 0.00000000 :BAN00035: 35 0.588035 0.851719 0.00000000 :BAN00036: 36 0.695093 0.862205 0.00000000 :BAN00037: 37 0.771369 0.970754 0.00000000 Energy to separate low and high energystates: -0.08908 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82997 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42158 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049039 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1827 0.0345 2.1280 4.3102 0.0000 1.3832 1.2370 1.2374 2.3252 0.0000 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: 0.0621 -0.6220 6.0474 -3.5331 0.0562 -0.6167 0.0065 -0.7526 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: 0.3218 0.0515 0.3909 0.1030 6.1266 0.2521 0.0280 0.1459 :VZZ001: EFG INSIDE SPHERE 1 = 0.548832 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643527 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0780 2.1690 0.0994 0.0618 0.2130 0.0105 0.2520 :VZZ002: EFG INSIDE SPHERE 2 = -4.482913 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.178036505 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6361071611 = 26.2039945717 sum_i Sigma_oo(i)*n(i)/2= 82.0420686214 *n/2= 82.1388709713 :EORB -0.661894129804 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460604626 Ry :2S 001: 2S -59.385286981 Ry :2PP001: 2P* -51.087414272 Ry :2P 001: 2P -50.169999168 Ry :3S 001: 3S -6.056101731 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.103 0.000 0.000 -1424.103 :1S 002: 1S -918.028455059 Ry :2S 002: 2S -117.294121377 Ry :2PP002: 2P* -105.141720340 Ry :2P 002: 2P -102.072338318 Ry :3S 002: 3S -14.906847442 Ry :3PP002: 3P* -10.751545062 Ry :3P 002: 3P -10.319984006 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801918 0.000000 14883.076299 14888.878216 :RTO002: 2 54.277664 0.000000 39112.309468 39166.587131 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6148275 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481057 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431293 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6175320 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481040 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431300 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000125 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000064 :DIS : CHARGE DISTANCE ( 0.0000125 for atom 1 spin 1) 0.0000094 :BIG check (qbig,qrms,qtot) 0.416D-05 0.701D-05 0.943D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77551 DISTAN 0.808D-04 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.115D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.230D+01 :INFO : Block 2 0.772D+00 :INFO : Block 3 0.940D+00 :INFO : Dynamic rescale 0.327D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.0199 Expected 0.0175 Next 0.9673 All 0.0128 :INFO : Bounds 0.365D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.271 RED 0.020 PRED 0.018 NEXT 0.967 :INFO : DMIXM and Projections 0.103D+00 0.967D+00 :DIRP : |BROYD|= 0.177D-04 |PRATT|= 0.138D-04 ANGLE= 4.9 DEGREES :DIRB : |BROYD|= 0.327D-04 |PRATT|= 0.266D-04 ANGLE= 7.1 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6175315 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481041 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431302 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.636174 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.166 0.000 0.000 367.166 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.166 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.166000000 partial forces ------- FeSe.scf0 -------- --------- :ITE035: 35. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.46535 *10**21 V / m**2 V20 TOT/SRF= 0.40300 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23268 0.00000 0.00000 -0.23268 0.00000 0.00000 0.00000 -0.23268 0.00000 0.00000 -0.23268 0.00000 0.00000 0.00000 0.46535 0.00000 0.00000 0.46535 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.45305 *10**21 V / m**2 V20 TOT/SRF= -3.85646 0.00932 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22653 0.00000 0.00000 2.22653 0.00000 0.00000 0.00000 2.22653 0.00000 0.00000 2.22653 0.00000 0.00000 0.00000 -4.45305 0.00000 0.00000 -4.45305 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.241 0.000 0.000 1791.241 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490660E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490660E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460561E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460561E-03 :DEN : DENSITY INTEGRALS = -6223.849228 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65680 0.65101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42515 -0.65680 -0.76836 v5,v5c,v5x 0.17187 0.65101 -0.47914 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07543 0.75328 -0.67785 v5,v5c,v5x 0.07543 0.75328 -0.67785 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5698208 -3.5698208 -3.5613489 -3.5613489 -3.5579118 :EIG00006: -3.5560313 -3.1244091 -3.1243487 -3.1238996 -3.1238787 :EIG00011: -3.1233955 -3.1233955 -3.1233479 -3.1233479 -3.1226571 :EIG00016: -3.1226138 -0.6613342 -0.5701302 -0.0390822 0.0789056 :EIG00021: 0.0953174 0.0953174 0.1520440 0.1592224 0.1592224 :EIG00026: 0.2850422 0.2875618 0.3301169 0.3452727 0.3452727 :EIG00031: 0.3791357 0.4271386 0.5276655 0.5276655 0.5880350 :EIG00036: 0.7362786 0.7982461 0.8922884 0.8922884 0.9149610 :EIG00041: 1.2863103 1.3447883 1.3572787 1.3694560 1.3755107 :EIG00046: 1.3795899 1.3795899 1.4297820 1.4671745 1.4671745 :EIG00051: 1.5863982 1.5863982 1.6773973 1.7093970 1.8900024 :EIG00056: 1.9656640 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082489 0.146812 2.00000000 :BAN00023: 23 0.100961 0.159332 2.00000000 :BAN00024: 24 0.121721 0.179407 2.00000000 :BAN00025: 25 0.157415 0.241432 2.00000000 :BAN00026: 26 0.202637 0.288873 2.00000000 :BAN00027: 27 0.223588 0.300702 2.00000000 :BAN00028: 28 0.225788 0.330117 1.99973488 :BAN00029: 29 0.269662 0.359150 1.92596125 :BAN00030: 30 0.269662 0.359150 1.85917616 :BAN00031: 31 0.307017 0.454193 0.11859315 :BAN00032: 32 0.307282 0.455403 0.09652846 :BAN00033: 33 0.393546 0.527665 0.00000000 :BAN00034: 34 0.393546 0.527665 0.00000000 :BAN00035: 35 0.588035 0.851719 0.00000000 :BAN00036: 36 0.695092 0.862205 0.00000000 :BAN00037: 37 0.771369 0.970754 0.00000000 Energy to separate low and high energystates: -0.08908 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82997 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049319 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1831 0.0345 2.1280 4.3101 0.0000 1.3830 1.2362 1.2384 2.3255 0.0000 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: 0.0621 -0.6220 6.0474 -3.5331 0.0562 -0.6167 0.0065 -0.7526 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: 0.3218 0.0516 0.3908 0.1032 6.1269 0.2521 0.0280 0.1459 :VZZ001: EFG INSIDE SPHERE 1 = 0.559020 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643509 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0779 2.1690 0.0994 0.0618 0.2131 0.0105 0.2521 :VZZ002: EFG INSIDE SPHERE 2 = -4.473031 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.177468711 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5880967408 = 26.1982741466 sum_i Sigma_oo(i)*n(i)/2= 82.0035353162 *n/2= 82.0393169403 :EORB -0.654317358116 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460605724 Ry :2S 001: 2S -59.385287186 Ry :2PP001: 2P* -51.087414595 Ry :2P 001: 2P -50.169999480 Ry :3S 001: 3S -6.056101379 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.085 0.000 0.000 -1424.085 :1S 002: 1S -918.028456468 Ry :2S 002: 2S -117.294122832 Ry :2PP002: 2P* -105.141721807 Ry :2P 002: 2P -102.072339783 Ry :3S 002: 3S -14.906848249 Ry :3PP002: 3P* -10.751545862 Ry :3P 002: 3P -10.319984791 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801865 0.000000 14883.076348 14888.878213 :RTO002: 2 54.279020 0.000000 39112.309506 39166.588526 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143024 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483860 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431115 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6175315 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481041 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431302 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005188 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000411 :DIS : CHARGE DISTANCE ( 0.0005188 for atom 1 spin 1) 0.0002800 :BIG check (qbig,qrms,qtot) 0.173D-03 0.260D-03 0.280D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77551 DISTAN 0.431D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.339D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.233D+01 :INFO : Block 2 0.751D+00 :INFO : Block 3 0.979D+00 :INFO : Dynamic rescale 0.337D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 21.1160 Expected 0.9673 Next 0.0395 All 25.0558 :INFO : Bounds 0.517D-01 0.200D+00 0.253D+01 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 3.371 RED 21.116 PRED 0.967 NEXT 0.039 :INFO : DMIXM and Projections 0.517D-01 0.395D-01 :DIRP : |BROYD|= 0.105D-04 |PRATT|= 0.379D-04 ANGLE= 103.0 DEGREES :DIRB : |BROYD|= 0.195D-04 |PRATT|= 0.335D-03 ANGLE= 111.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6175320 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481041 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431299 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628023 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.156 0.000 0.000 367.156 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.156 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.156000000 partial forces ------- FeSe.scf0 -------- --------- :ITE036: 36. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.46512 *10**21 V / m**2 V20 TOT/SRF= 0.40281 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23256 0.00000 0.00000 -0.23256 0.00000 0.00000 0.00000 -0.23256 0.00000 0.00000 -0.23256 0.00000 0.00000 0.00000 0.46512 0.00000 0.00000 0.46512 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.45309 *10**21 V / m**2 V20 TOT/SRF= -3.85649 0.00932 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22654 0.00000 0.00000 2.22654 0.00000 0.00000 0.00000 2.22654 0.00000 0.00000 2.22654 0.00000 0.00000 0.00000 -4.45309 0.00000 0.00000 -4.45309 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.259 0.000 0.000 1791.259 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490645E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490645E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460578E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460578E-03 :DEN : DENSITY INTEGRALS = -6223.849245 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65680 0.65101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42515 -0.65680 -0.76836 v5,v5c,v5x 0.17187 0.65101 -0.47914 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07543 0.75328 -0.67785 v5,v5c,v5x 0.07543 0.75328 -0.67785 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5698213 -3.5698213 -3.5613494 -3.5613494 -3.5579116 :EIG00006: -3.5560311 -3.1244088 -3.1243484 -3.1238993 -3.1238784 :EIG00011: -3.1233952 -3.1233952 -3.1233475 -3.1233475 -3.1226568 :EIG00016: -3.1226135 -0.6613342 -0.5701302 -0.0390822 0.0789053 :EIG00021: 0.0953173 0.0953173 0.1520435 0.1592223 0.1592223 :EIG00026: 0.2850423 0.2875618 0.3301163 0.3452726 0.3452726 :EIG00031: 0.3791351 0.4271386 0.5276655 0.5276655 0.5880350 :EIG00036: 0.7362785 0.7982461 0.8922883 0.8922883 0.9149611 :EIG00041: 1.2863103 1.3447882 1.3572787 1.3694559 1.3755107 :EIG00046: 1.3795898 1.3795898 1.4297819 1.4671745 1.4671745 :EIG00051: 1.5863982 1.5863982 1.6773978 1.7093971 1.8900028 :EIG00056: 1.9656638 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082489 0.146812 2.00000000 :BAN00023: 23 0.100961 0.159331 2.00000000 :BAN00024: 24 0.121721 0.179407 2.00000000 :BAN00025: 25 0.157415 0.241432 2.00000000 :BAN00026: 26 0.202636 0.288873 2.00000000 :BAN00027: 27 0.223588 0.300702 2.00000000 :BAN00028: 28 0.225788 0.330116 1.99973620 :BAN00029: 29 0.269662 0.359150 1.92596085 :BAN00030: 30 0.269662 0.359150 1.85917649 :BAN00031: 31 0.307017 0.454193 0.11859320 :BAN00032: 32 0.307282 0.455403 0.09652869 :BAN00033: 33 0.393546 0.527665 0.00000000 :BAN00034: 34 0.393546 0.527665 0.00000000 :BAN00035: 35 0.588035 0.851719 0.00000000 :BAN00036: 36 0.695093 0.862205 0.00000000 :BAN00037: 37 0.771369 0.970754 0.00000000 Energy to separate low and high energystates: -0.08908 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82997 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049320 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1831 0.0345 2.1280 4.3101 0.0000 1.3830 1.2362 1.2384 2.3255 0.0000 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: 0.0621 -0.6220 6.0474 -3.5331 0.0562 -0.6167 0.0065 -0.7526 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: 0.3218 0.0516 0.3908 0.1032 6.1269 0.2521 0.0280 0.1459 :VZZ001: EFG INSIDE SPHERE 1 = 0.559218 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643508 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0779 2.1690 0.0994 0.0618 0.2131 0.0105 0.2521 :VZZ002: EFG INSIDE SPHERE 2 = -4.473009 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.177469453 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5880967408 = 26.1982741466 sum_i Sigma_oo(i)*n(i)/2= 82.0035353162 *n/2= 82.0393169403 :EORB -0.654317358116 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460605344 Ry :2S 001: 2S -59.385287314 Ry :2PP001: 2P* -51.087414658 Ry :2P 001: 2P -50.169999549 Ry :3S 001: 3S -6.056101665 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.097 0.000 0.000 -1424.097 :1S 002: 1S -918.028455810 Ry :2S 002: 2S -117.294122130 Ry :2PP002: 2P* -105.141721100 Ry :2P 002: 2P -102.072339077 Ry :3S 002: 3S -14.906847933 Ry :3PP002: 3P* -10.751545549 Ry :3P 002: 3P -10.319984486 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801865 0.000000 14883.076322 14888.878187 :RTO002: 2 54.279021 0.000000 39112.309484 39166.588505 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143013 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483871 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431109 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6175320 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481041 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431299 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005201 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000415 :DIS : CHARGE DISTANCE ( 0.0005201 for atom 1 spin 1) 0.0002808 :BIG check (qbig,qrms,qtot) 0.173D-03 0.261D-03 0.281D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77551 DISTAN 0.432D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.340D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.237D+01 :INFO : Block 2 0.731D+00 :INFO : Block 3 0.103D+01 :INFO : Dynamic rescale 0.348D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 1.0026 Expected 0.0395 Next 0.0157 All 1.0025 :INFO : Bounds 0.516D-01 0.200D+00 0.635D+01 0.516D-01 :DIRM : MEMORY 8/8 RESCALE 3.478 RED 1.003 PRED 0.039 NEXT 0.016 :INFO : DMIXM and Projections 0.516D-01 0.157D-01 :DIRP : |BROYD|= 0.888D-04 |PRATT|= 0.391D-04 ANGLE= 74.4 DEGREES :DIRB : |BROYD|= 0.164D-03 |PRATT|= 0.336D-03 ANGLE= 64.2 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6175271 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481030 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431334 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628023 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.162 0.000 0.000 367.162 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.162 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.162000000 partial forces ------- FeSe.scf0 -------- --------- :ITE037: 37. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.46689 *10**21 V / m**2 V20 TOT/SRF= 0.40434 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23345 0.00000 0.00000 -0.23345 0.00000 0.00000 0.00000 -0.23345 0.00000 0.00000 -0.23345 0.00000 0.00000 0.00000 0.46689 0.00000 0.00000 0.46689 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.45277 *10**21 V / m**2 V20 TOT/SRF= -3.85621 0.00932 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22638 0.00000 0.00000 2.22638 0.00000 0.00000 0.00000 2.22638 0.00000 0.00000 2.22638 0.00000 0.00000 0.00000 -4.45277 0.00000 0.00000 -4.45277 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.125 0.000 0.000 1791.125 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490763E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490763E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460435E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460435E-03 :DEN : DENSITY INTEGRALS = -6223.849149 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65680 0.65101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42515 -0.65680 -0.76835 v5,v5c,v5x 0.17187 0.65101 -0.47914 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07543 0.75328 -0.67785 v5,v5c,v5x 0.07543 0.75328 -0.67785 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5698174 -3.5698174 -3.5613454 -3.5613454 -3.5579133 :EIG00006: -3.5560328 -3.1244105 -3.1243501 -3.1239011 -3.1238802 :EIG00011: -3.1233970 -3.1233970 -3.1233494 -3.1233494 -3.1226586 :EIG00016: -3.1226154 -0.6613339 -0.5701299 -0.0390819 0.0789075 :EIG00021: 0.0953178 0.0953178 0.1520472 0.1592228 0.1592228 :EIG00026: 0.2850417 0.2875614 0.3301206 0.3452733 0.3452733 :EIG00031: 0.3791397 0.4271387 0.5276659 0.5276659 0.5880345 :EIG00036: 0.7362791 0.7982461 0.8922890 0.8922890 0.9149605 :EIG00041: 1.2863104 1.3447891 1.3572791 1.3694570 1.3755107 :EIG00046: 1.3795901 1.3795901 1.4297825 1.4671747 1.4671747 :EIG00051: 1.5863983 1.5863983 1.6773939 1.7093963 1.8900001 :EIG00056: 1.9656655 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082490 0.146813 2.00000000 :BAN00023: 23 0.100963 0.159335 2.00000000 :BAN00024: 24 0.121722 0.179407 2.00000000 :BAN00025: 25 0.157416 0.241435 2.00000000 :BAN00026: 26 0.202637 0.288873 2.00000000 :BAN00027: 27 0.223590 0.300701 2.00000000 :BAN00028: 28 0.225788 0.330121 1.99972632 :BAN00029: 29 0.269662 0.359150 1.92596422 :BAN00030: 30 0.269662 0.359150 1.85917471 :BAN00031: 31 0.307018 0.454194 0.11859303 :BAN00032: 32 0.307283 0.455404 0.09652711 :BAN00033: 33 0.393548 0.527666 0.00000000 :BAN00034: 34 0.393548 0.527666 0.00000000 :BAN00035: 35 0.588034 0.851719 0.00000000 :BAN00036: 36 0.695092 0.862205 0.00000000 :BAN00037: 37 0.771370 0.970754 0.00000000 Energy to separate low and high energystates: -0.08908 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82997 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049313 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1831 0.0345 2.1280 4.3101 0.0000 1.3830 1.2361 1.2384 2.3256 0.0000 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: 0.0621 -0.6220 6.0474 -3.5331 0.0562 -0.6167 0.0065 -0.7526 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: 0.3218 0.0516 0.3908 0.1032 6.1269 0.2521 0.0280 0.1459 :VZZ001: EFG INSIDE SPHERE 1 = 0.557602 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643511 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0779 2.1690 0.0994 0.0618 0.2131 0.0105 0.2521 :VZZ002: EFG INSIDE SPHERE 2 = -4.473162 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.177453497 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5880967408 = 26.1982741466 sum_i Sigma_oo(i)*n(i)/2= 82.0035353162 *n/2= 82.0393169403 :EORB -0.654317358116 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460608178 Ry :2S 001: 2S -59.385286038 Ry :2PP001: 2P* -51.087413894 Ry :2P 001: 2P -50.169998740 Ry :3S 001: 3S -6.056099460 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.007 0.000 0.000 -1424.007 :1S 002: 1S -918.028460111 Ry :2S 002: 2S -117.294126910 Ry :2PP002: 2P* -105.141725900 Ry :2P 002: 2P -102.072343875 Ry :3S 002: 3S -14.906849817 Ry :3PP002: 3P* -10.751547408 Ry :3P 002: 3P -10.319986275 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801867 0.000000 14883.076529 14888.878396 :RTO002: 2 54.279017 0.000000 39112.309655 39166.588672 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143105 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483795 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431140 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6175271 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481030 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431334 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005083 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000402 :DIS : CHARGE DISTANCE ( 0.0005083 for atom 1 spin 1) 0.0002742 :BIG check (qbig,qrms,qtot) 0.169D-03 0.255D-03 0.274D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77553 DISTAN 0.423D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.333D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.241D+01 :INFO : Block 2 0.711D+00 :INFO : Block 3 0.108D+01 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 0.9785 Expected 0.0157 Next 0.0155 All 0.9777 :INFO : Bounds 0.527D-01 0.200D+00 0.645D+01 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 3.597 RED 0.978 PRED 0.016 NEXT 0.015 :INFO : DMIXM and Projections 0.527D-01 0.155D-01 :DIRP : |BROYD|= 0.516D-05 |PRATT|= 0.405D-04 ANGLE= 71.2 DEGREES :DIRB : |BROYD|= 0.108D-04 |PRATT|= 0.336D-03 ANGLE= 52.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6175268 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481029 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431337 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628022 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.118 0.000 0.000 367.118 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.118 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.118000000 partial forces ------- FeSe.scf0 -------- --------- :ITE038: 38. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.46688 *10**21 V / m**2 V20 TOT/SRF= 0.40433 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23344 0.00000 0.00000 -0.23344 0.00000 0.00000 0.00000 -0.23344 0.00000 0.00000 -0.23344 0.00000 0.00000 0.00000 0.46688 0.00000 0.00000 0.46688 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.45276 *10**21 V / m**2 V20 TOT/SRF= -3.85620 0.00932 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22638 0.00000 0.00000 2.22638 0.00000 0.00000 0.00000 2.22638 0.00000 0.00000 2.22638 0.00000 0.00000 0.00000 -4.45276 0.00000 0.00000 -4.45276 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.129 0.000 0.000 1791.129 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490763E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490763E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460426E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460426E-03 :DEN : DENSITY INTEGRALS = -6223.849165 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65680 0.65101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42515 -0.65680 -0.76835 v5,v5c,v5x 0.17187 0.65101 -0.47914 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07543 0.75328 -0.67785 v5,v5c,v5x 0.07543 0.75328 -0.67785 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5698175 -3.5698175 -3.5613455 -3.5613455 -3.5579133 :EIG00006: -3.5560329 -3.1244102 -3.1243499 -3.1239008 -3.1238799 :EIG00011: -3.1233967 -3.1233967 -3.1233491 -3.1233491 -3.1226584 :EIG00016: -3.1226151 -0.6613339 -0.5701298 -0.0390819 0.0789073 :EIG00021: 0.0953178 0.0953178 0.1520470 0.1592228 0.1592228 :EIG00026: 0.2850417 0.2875614 0.3301204 0.3452733 0.3452733 :EIG00031: 0.3791396 0.4271388 0.5276659 0.5276659 0.5880344 :EIG00036: 0.7362790 0.7982461 0.8922890 0.8922890 0.9149605 :EIG00041: 1.2863104 1.3447892 1.3572792 1.3694571 1.3755107 :EIG00046: 1.3795900 1.3795900 1.4297825 1.4671748 1.4671748 :EIG00051: 1.5863983 1.5863983 1.6773937 1.7093962 1.8899999 :EIG00056: 1.9656655 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082490 0.146812 2.00000000 :BAN00023: 23 0.100963 0.159335 2.00000000 :BAN00024: 24 0.121722 0.179407 2.00000000 :BAN00025: 25 0.157416 0.241435 2.00000000 :BAN00026: 26 0.202637 0.288873 2.00000000 :BAN00027: 27 0.223590 0.300701 2.00000000 :BAN00028: 28 0.225788 0.330120 1.99972676 :BAN00029: 29 0.269662 0.359150 1.92596427 :BAN00030: 30 0.269662 0.359150 1.85917505 :BAN00031: 31 0.307018 0.454194 0.11859314 :BAN00032: 32 0.307283 0.455404 0.09652724 :BAN00033: 33 0.393548 0.527666 0.00000000 :BAN00034: 34 0.393548 0.527666 0.00000000 :BAN00035: 35 0.588034 0.851719 0.00000000 :BAN00036: 36 0.695092 0.862205 0.00000000 :BAN00037: 37 0.771370 0.970754 0.00000000 Energy to separate low and high energystates: -0.08908 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82997 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049313 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1831 0.0345 2.1280 4.3101 0.0000 1.3830 1.2361 1.2384 2.3256 0.0000 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: 0.0621 -0.6220 6.0474 -3.5331 0.0562 -0.6167 0.0065 -0.7526 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: 0.3218 0.0516 0.3908 0.1032 6.1269 0.2521 0.0280 0.1459 :VZZ001: EFG INSIDE SPHERE 1 = 0.557624 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643511 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0779 2.1690 0.0994 0.0618 0.2131 0.0105 0.2521 :VZZ002: EFG INSIDE SPHERE 2 = -4.473151 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.177450469 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5880967408 = 26.1982741466 sum_i Sigma_oo(i)*n(i)/2= 82.0035353162 *n/2= 82.0393169403 :EORB -0.654317358116 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460608385 Ry :2S 001: 2S -59.385286109 Ry :2PP001: 2P* -51.087413983 Ry :2P 001: 2P -50.169998827 Ry :3S 001: 3S -6.056099538 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.009 0.000 0.000 -1424.009 :1S 002: 1S -918.028459487 Ry :2S 002: 2S -117.294126405 Ry :2PP002: 2P* -105.141725374 Ry :2P 002: 2P -102.072343352 Ry :3S 002: 3S -14.906849539 Ry :3PP002: 3P* -10.751547130 Ry :3P 002: 3P -10.319986001 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801868 0.000000 14883.076542 14888.878410 :RTO002: 2 54.279017 0.000000 39112.309652 39166.588669 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143104 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483802 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431133 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6175268 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481029 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431337 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005081 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000405 :DIS : CHARGE DISTANCE ( 0.0005081 for atom 1 spin 1) 0.0002743 :BIG check (qbig,qrms,qtot) 0.169D-03 0.255D-03 0.274D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77554 DISTAN 0.422D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.332D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.246D+01 :INFO : Block 2 0.692D+00 :INFO : Block 3 0.116D+01 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 0.9979 Expected 0.0155 Next 0.0046 All 0.9989 :INFO : Bounds 0.528D-01 0.200D+00 0.219D+02 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 3.729 RED 0.998 PRED 0.015 NEXT 0.005 :INFO : DMIXM and Projections 0.528D-01 0.457D-02 :DIRP : |BROYD|= 0.517D-04 |PRATT|= 0.419D-04 ANGLE= 83.4 DEGREES :DIRB : |BROYD|= 0.799D-04 |PRATT|= 0.336D-03 ANGLE= 75.6 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6175260 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481038 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431332 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628022 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.120 0.000 0.000 367.120 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.120 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.120000000 partial forces ------- FeSe.scf0 -------- --------- :ITE039: 39. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.46700 *10**21 V / m**2 V20 TOT/SRF= 0.40444 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23350 0.00000 0.00000 -0.23350 0.00000 0.00000 0.00000 -0.23350 0.00000 0.00000 -0.23350 0.00000 0.00000 0.00000 0.46700 0.00000 0.00000 0.46700 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.45279 *10**21 V / m**2 V20 TOT/SRF= -3.85623 0.00932 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22639 0.00000 0.00000 2.22639 0.00000 0.00000 0.00000 2.22639 0.00000 0.00000 2.22639 0.00000 0.00000 0.00000 -4.45279 0.00000 0.00000 -4.45279 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.141 0.000 0.000 1791.141 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490791E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490791E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460368E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460368E-03 :DEN : DENSITY INTEGRALS = -6223.849185 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65680 0.65101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42515 -0.65680 -0.76835 v5,v5c,v5x 0.17187 0.65101 -0.47914 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07543 0.75328 -0.67784 v5,v5c,v5x 0.07543 0.75328 -0.67784 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5698178 -3.5698178 -3.5613459 -3.5613459 -3.5579133 :EIG00006: -3.5560329 -3.1244097 -3.1243494 -3.1239003 -3.1238795 :EIG00011: -3.1233963 -3.1233963 -3.1233487 -3.1233487 -3.1226579 :EIG00016: -3.1226147 -0.6613342 -0.5701303 -0.0390821 0.0789069 :EIG00021: 0.0953177 0.0953177 0.1520467 0.1592226 0.1592226 :EIG00026: 0.2850417 0.2875614 0.3301200 0.3452732 0.3452732 :EIG00031: 0.3791394 0.4271385 0.5276658 0.5276658 0.5880338 :EIG00036: 0.7362781 0.7982463 0.8922888 0.8922888 0.9149606 :EIG00041: 1.2863105 1.3447898 1.3572791 1.3694574 1.3755106 :EIG00046: 1.3795898 1.3795898 1.4297827 1.4671749 1.4671749 :EIG00051: 1.5863982 1.5863982 1.6773913 1.7093956 1.8899980 :EIG00056: 1.9656657 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082489 0.146812 2.00000000 :BAN00023: 23 0.100962 0.159334 2.00000000 :BAN00024: 24 0.121722 0.179407 2.00000000 :BAN00025: 25 0.157416 0.241434 2.00000000 :BAN00026: 26 0.202637 0.288873 2.00000000 :BAN00027: 27 0.223590 0.300701 2.00000000 :BAN00028: 28 0.225788 0.330120 1.99972784 :BAN00029: 29 0.269662 0.359150 1.92596412 :BAN00030: 30 0.269662 0.359150 1.85917478 :BAN00031: 31 0.307018 0.454194 0.11859313 :BAN00032: 32 0.307283 0.455404 0.09652746 :BAN00033: 33 0.393548 0.527666 0.00000000 :BAN00034: 34 0.393548 0.527666 0.00000000 :BAN00035: 35 0.588034 0.851719 0.00000000 :BAN00036: 36 0.695091 0.862205 0.00000000 :BAN00037: 37 0.771370 0.970754 0.00000000 Energy to separate low and high energystates: -0.08908 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82997 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049313 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1831 0.0345 2.1280 4.3101 0.0000 1.3830 1.2361 1.2384 2.3256 0.0000 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: 0.0621 -0.6220 6.0474 -3.5331 0.0562 -0.6167 0.0065 -0.7526 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: 0.3218 0.0516 0.3908 0.1032 6.1269 0.2521 0.0280 0.1459 :VZZ001: EFG INSIDE SPHERE 1 = 0.557722 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643511 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0779 2.1690 0.0994 0.0618 0.2131 0.0105 0.2521 :VZZ002: EFG INSIDE SPHERE 2 = -4.473197 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.177450223 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5880967408 = 26.1982741466 sum_i Sigma_oo(i)*n(i)/2= 82.0035353162 *n/2= 82.0393169403 :EORB -0.654317358116 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460611116 Ry :2S 001: 2S -59.385287495 Ry :2PP001: 2P* -51.087415555 Ry :2P 001: 2P -50.170000382 Ry :3S 001: 3S -6.056099777 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.014 0.000 0.000 -1424.014 :1S 002: 1S -918.028456496 Ry :2S 002: 2S -117.294124224 Ry :2PP002: 2P* -105.141723045 Ry :2P 002: 2P -102.072341044 Ry :3S 002: 3S -14.906849044 Ry :3PP002: 3P* -10.751546636 Ry :3P 002: 3P -10.319985535 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801867 0.000000 14883.076689 14888.878556 :RTO002: 2 54.279028 0.000000 39112.309645 39166.588674 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143093 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483800 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431140 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6175260 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481038 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431332 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005084 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000398 :DIS : CHARGE DISTANCE ( 0.0005084 for atom 1 spin 1) 0.0002741 :BIG check (qbig,qrms,qtot) 0.169D-03 0.255D-03 0.274D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77555 DISTAN 0.420D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.331D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.251D+01 :INFO : Block 2 0.672D+00 :INFO : Block 3 0.126D+01 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.9958 Expected 0.0046 Next 0.0049 All 0.9968 :INFO : Bounds 0.530D-01 0.200D+00 0.202D+02 0.530D-01 :DIRM : MEMORY 8/8 RESCALE 3.878 RED 0.996 PRED 0.005 NEXT 0.005 :INFO : DMIXM and Projections 0.530D-01 0.495D-02 :DIRP : |BROYD|= 0.246D-05 |PRATT|= 0.435D-04 ANGLE= 68.1 DEGREES :DIRB : |BROYD|= 0.582D-05 |PRATT|= 0.336D-03 ANGLE= 43.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6175258 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481038 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431333 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628022 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.127 0.000 0.000 367.127 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.127 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.127000000 partial forces ------- FeSe.scf0 -------- --------- :ITE040: 40. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.46699 *10**21 V / m**2 V20 TOT/SRF= 0.40442 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23349 0.00000 0.00000 -0.23349 0.00000 0.00000 0.00000 -0.23349 0.00000 0.00000 -0.23349 0.00000 0.00000 0.00000 0.46699 0.00000 0.00000 0.46699 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.45278 *10**21 V / m**2 V20 TOT/SRF= -3.85622 0.00932 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22639 0.00000 0.00000 2.22639 0.00000 0.00000 0.00000 2.22639 0.00000 0.00000 2.22639 0.00000 0.00000 0.00000 -4.45278 0.00000 0.00000 -4.45278 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.142 0.000 0.000 1791.142 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490789E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490789E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460363E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460363E-03 :DEN : DENSITY INTEGRALS = -6223.849197 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65680 0.65101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42515 -0.65680 -0.76835 v5,v5c,v5x 0.17187 0.65101 -0.47914 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07543 0.75328 -0.67784 v5,v5c,v5x 0.07543 0.75328 -0.67784 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5698177 -3.5698177 -3.5613458 -3.5613458 -3.5579132 :EIG00006: -3.5560327 -3.1244096 -3.1243493 -3.1239002 -3.1238794 :EIG00011: -3.1233962 -3.1233962 -3.1233486 -3.1233486 -3.1226579 :EIG00016: -3.1226146 -0.6613342 -0.5701303 -0.0390821 0.0789069 :EIG00021: 0.0953177 0.0953177 0.1520468 0.1592226 0.1592226 :EIG00026: 0.2850418 0.2875615 0.3301200 0.3452733 0.3452733 :EIG00031: 0.3791395 0.4271385 0.5276659 0.5276659 0.5880338 :EIG00036: 0.7362781 0.7982463 0.8922888 0.8922888 0.9149607 :EIG00041: 1.2863106 1.3447898 1.3572792 1.3694574 1.3755106 :EIG00046: 1.3795897 1.3795897 1.4297827 1.4671749 1.4671749 :EIG00051: 1.5863982 1.5863982 1.6773912 1.7093956 1.8899979 :EIG00056: 1.9656658 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082490 0.146812 2.00000000 :BAN00023: 23 0.100962 0.159334 2.00000000 :BAN00024: 24 0.121722 0.179407 2.00000000 :BAN00025: 25 0.157416 0.241434 2.00000000 :BAN00026: 26 0.202637 0.288873 2.00000000 :BAN00027: 27 0.223590 0.300701 2.00000000 :BAN00028: 28 0.225788 0.330120 1.99972783 :BAN00029: 29 0.269662 0.359150 1.92596396 :BAN00030: 30 0.269662 0.359150 1.85917446 :BAN00031: 31 0.307018 0.454194 0.11859293 :BAN00032: 32 0.307283 0.455404 0.09652736 :BAN00033: 33 0.393548 0.527666 0.00000000 :BAN00034: 34 0.393548 0.527666 0.00000000 :BAN00035: 35 0.588034 0.851719 0.00000000 :BAN00036: 36 0.695091 0.862205 0.00000000 :BAN00037: 37 0.771370 0.970754 0.00000000 Energy to separate low and high energystates: -0.08908 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82997 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049313 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1831 0.0345 2.1280 4.3101 0.0000 1.3830 1.2361 1.2384 2.3256 0.0000 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: 0.0621 -0.6220 6.0474 -3.5331 0.0562 -0.6167 0.0065 -0.7526 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: 0.3218 0.0516 0.3908 0.1032 6.1269 0.2521 0.0280 0.1459 :VZZ001: EFG INSIDE SPHERE 1 = 0.557738 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643511 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0779 2.1690 0.0994 0.0618 0.2131 0.0105 0.2521 :VZZ002: EFG INSIDE SPHERE 2 = -4.473185 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.177446386 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5880967408 = 26.1982741466 sum_i Sigma_oo(i)*n(i)/2= 82.0035353162 *n/2= 82.0393169403 :EORB -0.654317358116 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460610948 Ry :2S 001: 2S -59.385287309 Ry :2PP001: 2P* -51.087415370 Ry :2P 001: 2P -50.170000197 Ry :3S 001: 3S -6.056099676 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.014 0.000 0.000 -1424.014 :1S 002: 1S -918.028456320 Ry :2S 002: 2S -117.294124077 Ry :2PP002: 2P* -105.141722892 Ry :2P 002: 2P -102.072340892 Ry :3S 002: 3S -14.906848949 Ry :3PP002: 3P* -10.751546541 Ry :3P 002: 3P -10.319985442 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801868 0.000000 14883.076692 14888.878559 :RTO002: 2 54.279028 0.000000 39112.309647 39166.588674 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143097 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483798 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431141 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6175258 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481038 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431333 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005078 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000398 :DIS : CHARGE DISTANCE ( 0.0005078 for atom 1 spin 1) 0.0002738 :BIG check (qbig,qrms,qtot) 0.169D-03 0.255D-03 0.274D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77555 DISTAN 0.419D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.331D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.258D+01 :INFO : Block 2 0.654D+00 :INFO : Block 3 0.140D+01 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 0.9988 Expected 0.0049 Next 0.0038 All 0.9988 :INFO : Bounds 0.530D-01 0.200D+00 0.265D+02 0.530D-01 :DIRM : MEMORY 8/8 RESCALE 4.045 RED 0.999 PRED 0.005 NEXT 0.004 :INFO : DMIXM and Projections 0.530D-01 0.377D-02 :DIRP : |BROYD|= 0.463D-05 |PRATT|= 0.454D-04 ANGLE= 135.9 DEGREES :DIRB : |BROYD|= 0.175D-04 |PRATT|= 0.336D-03 ANGLE= 145.2 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6175267 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481037 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431329 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628021 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.128 0.000 0.000 367.128 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.128 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.128000000 partial forces ------- FeSe.scf0 -------- --------- :ITE041: 41. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.46706 *10**21 V / m**2 V20 TOT/SRF= 0.40448 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23353 0.00000 0.00000 -0.23353 0.00000 0.00000 0.00000 -0.23353 0.00000 0.00000 -0.23353 0.00000 0.00000 0.00000 0.46706 0.00000 0.00000 0.46706 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.45280 *10**21 V / m**2 V20 TOT/SRF= -3.85624 0.00932 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22640 0.00000 0.00000 2.22640 0.00000 0.00000 0.00000 2.22640 0.00000 0.00000 2.22640 0.00000 0.00000 0.00000 -4.45280 0.00000 0.00000 -4.45280 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.142 0.000 0.000 1791.142 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490800E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490800E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460375E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460375E-03 :DEN : DENSITY INTEGRALS = -6223.849153 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65680 0.65101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42515 -0.65680 -0.76835 v5,v5c,v5x 0.17187 0.65101 -0.47914 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07543 0.75328 -0.67784 v5,v5c,v5x 0.07543 0.75328 -0.67784 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5698181 -3.5698181 -3.5613462 -3.5613462 -3.5579138 :EIG00006: -3.5560333 -3.1244099 -3.1243495 -3.1239005 -3.1238796 :EIG00011: -3.1233964 -3.1233964 -3.1233488 -3.1233488 -3.1226581 :EIG00016: -3.1226148 -0.6613343 -0.5701303 -0.0390822 0.0789068 :EIG00021: 0.0953175 0.0953175 0.1520466 0.1592224 0.1592224 :EIG00026: 0.2850414 0.2875611 0.3301198 0.3452730 0.3452730 :EIG00031: 0.3791392 0.4271384 0.5276656 0.5276656 0.5880338 :EIG00036: 0.7362780 0.7982462 0.8922888 0.8922888 0.9149605 :EIG00041: 1.2863104 1.3447897 1.3572791 1.3694573 1.3755106 :EIG00046: 1.3795898 1.3795898 1.4297827 1.4671748 1.4671748 :EIG00051: 1.5863981 1.5863981 1.6773913 1.7093956 1.8899980 :EIG00056: 1.9656656 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082489 0.146812 2.00000000 :BAN00023: 23 0.100962 0.159334 2.00000000 :BAN00024: 24 0.121722 0.179407 2.00000000 :BAN00025: 25 0.157415 0.241434 2.00000000 :BAN00026: 26 0.202637 0.288872 2.00000000 :BAN00027: 27 0.223590 0.300701 2.00000000 :BAN00028: 28 0.225788 0.330120 1.99972813 :BAN00029: 29 0.269662 0.359150 1.92596467 :BAN00030: 30 0.269662 0.359150 1.85917597 :BAN00031: 31 0.307017 0.454193 0.11859384 :BAN00032: 32 0.307282 0.455404 0.09652785 :BAN00033: 33 0.393547 0.527666 0.00000000 :BAN00034: 34 0.393547 0.527666 0.00000000 :BAN00035: 35 0.588034 0.851719 0.00000000 :BAN00036: 36 0.695091 0.862205 0.00000000 :BAN00037: 37 0.771370 0.970754 0.00000000 Energy to separate low and high energystates: -0.08908 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82997 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049314 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1831 0.0345 2.1280 4.3101 0.0000 1.3830 1.2361 1.2384 2.3256 0.0000 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: 0.0621 -0.6220 6.0474 -3.5331 0.0562 -0.6167 0.0065 -0.7526 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: 0.3218 0.0516 0.3908 0.1032 6.1269 0.2521 0.0280 0.1459 :VZZ001: EFG INSIDE SPHERE 1 = 0.557680 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643511 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0779 2.1690 0.0994 0.0618 0.2131 0.0105 0.2521 :VZZ002: EFG INSIDE SPHERE 2 = -4.473165 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.177461399 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5880967408 = 26.1982741466 sum_i Sigma_oo(i)*n(i)/2= 82.0035353162 *n/2= 82.0393169403 :EORB -0.654317358116 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460612006 Ry :2S 001: 2S -59.385288260 Ry :2PP001: 2P* -51.087416341 Ry :2P 001: 2P -50.170001166 Ry :3S 001: 3S -6.056100166 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.015 0.000 0.000 -1424.015 :1S 002: 1S -918.028456526 Ry :2S 002: 2S -117.294124290 Ry :2PP002: 2P* -105.141723104 Ry :2P 002: 2P -102.072341104 Ry :3S 002: 3S -14.906849183 Ry :3PP002: 3P* -10.751546774 Ry :3P 002: 3P -10.319985674 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801865 0.000000 14883.076697 14888.878562 :RTO002: 2 54.279030 0.000000 39112.309638 39166.588667 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143074 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483812 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431138 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6175267 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481037 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431329 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005107 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000399 :DIS : CHARGE DISTANCE ( 0.0005107 for atom 1 spin 1) 0.0002753 :BIG check (qbig,qrms,qtot) 0.170D-03 0.256D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77555 DISTAN 0.421D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.332D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.265D+01 :INFO : Block 2 0.635D+00 :INFO : Block 3 0.163D+01 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 1.0049 Expected 0.0038 Next 0.0036 All 1.0050 :INFO : Bounds 0.528D-01 0.200D+00 0.277D+02 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 4.235 RED 1.005 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.528D-01 0.361D-02 :DIRP : |BROYD|= 0.463D-06 |PRATT|= 0.475D-04 ANGLE= 146.0 DEGREES :DIRB : |BROYD|= 0.233D-05 |PRATT|= 0.337D-03 ANGLE= 139.0 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6175268 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481037 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431329 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628022 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.127 0.000 0.000 367.127 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.127 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.127000000 partial forces ------- FeSe.scf0 -------- --------- :ITE042: 42. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.46705 *10**21 V / m**2 V20 TOT/SRF= 0.40448 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23352 0.00000 0.00000 -0.23352 0.00000 0.00000 0.00000 -0.23352 0.00000 0.00000 -0.23352 0.00000 0.00000 0.00000 0.46705 0.00000 0.00000 0.46705 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.45280 *10**21 V / m**2 V20 TOT/SRF= -3.85624 0.00932 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22640 0.00000 0.00000 2.22640 0.00000 0.00000 0.00000 2.22640 0.00000 0.00000 2.22640 0.00000 0.00000 0.00000 -4.45280 0.00000 0.00000 -4.45280 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.142 0.000 0.000 1791.142 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490802E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490802E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460375E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460375E-03 :DEN : DENSITY INTEGRALS = -6223.849152 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65680 0.65101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42515 -0.65680 -0.76835 v5,v5c,v5x 0.17187 0.65101 -0.47914 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07543 0.75328 -0.67784 v5,v5c,v5x 0.07543 0.75328 -0.67784 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5698182 -3.5698182 -3.5613462 -3.5613462 -3.5579139 :EIG00006: -3.5560334 -3.1244099 -3.1243495 -3.1239005 -3.1238796 :EIG00011: -3.1233964 -3.1233964 -3.1233488 -3.1233488 -3.1226581 :EIG00016: -3.1226148 -0.6613343 -0.5701303 -0.0390822 0.0789068 :EIG00021: 0.0953175 0.0953175 0.1520466 0.1592224 0.1592224 :EIG00026: 0.2850414 0.2875611 0.3301197 0.3452729 0.3452729 :EIG00031: 0.3791391 0.4271384 0.5276656 0.5276656 0.5880338 :EIG00036: 0.7362780 0.7982461 0.8922888 0.8922888 0.9149605 :EIG00041: 1.2863104 1.3447897 1.3572791 1.3694573 1.3755106 :EIG00046: 1.3795898 1.3795898 1.4297827 1.4671748 1.4671748 :EIG00051: 1.5863981 1.5863981 1.6773913 1.7093956 1.8899980 :EIG00056: 1.9656656 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082489 0.146812 2.00000000 :BAN00023: 23 0.100962 0.159334 2.00000000 :BAN00024: 24 0.121722 0.179407 2.00000000 :BAN00025: 25 0.157415 0.241434 2.00000000 :BAN00026: 26 0.202637 0.288872 2.00000000 :BAN00027: 27 0.223590 0.300701 2.00000000 :BAN00028: 28 0.225788 0.330120 1.99972821 :BAN00029: 29 0.269662 0.359150 1.92596469 :BAN00030: 30 0.269662 0.359150 1.85917607 :BAN00031: 31 0.307017 0.454193 0.11859389 :BAN00032: 32 0.307282 0.455404 0.09652788 :BAN00033: 33 0.393547 0.527666 0.00000000 :BAN00034: 34 0.393547 0.527666 0.00000000 :BAN00035: 35 0.588034 0.851719 0.00000000 :BAN00036: 36 0.695091 0.862205 0.00000000 :BAN00037: 37 0.771370 0.970754 0.00000000 Energy to separate low and high energystates: -0.08908 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82997 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049313 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1831 0.0345 2.1280 4.3101 0.0000 1.3830 1.2361 1.2384 2.3256 0.0000 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: 0.0621 -0.6220 6.0474 -3.5331 0.0562 -0.6167 0.0065 -0.7526 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: 0.3218 0.0516 0.3908 0.1032 6.1269 0.2521 0.0280 0.1459 :VZZ001: EFG INSIDE SPHERE 1 = 0.557669 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643511 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0779 2.1690 0.0994 0.0618 0.2131 0.0105 0.2521 :VZZ002: EFG INSIDE SPHERE 2 = -4.473158 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999996 :SUM : SUM OF EIGENVALUES = -103.177463346 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5880967408 = 26.1982741466 sum_i Sigma_oo(i)*n(i)/2= 82.0035353162 *n/2= 82.0393169403 :EORB -0.654317358116 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460612093 Ry :2S 001: 2S -59.385288342 Ry :2PP001: 2P* -51.087416424 Ry :2P 001: 2P -50.170001249 Ry :3S 001: 3S -6.056100214 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.015 0.000 0.000 -1424.015 :1S 002: 1S -918.028456457 Ry :2S 002: 2S -117.294124234 Ry :2PP002: 2P* -105.141723044 Ry :2P 002: 2P -102.072341045 Ry :3S 002: 3S -14.906849167 Ry :3PP002: 3P* -10.751546758 Ry :3P 002: 3P -10.319985659 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801865 0.000000 14883.076698 14888.878563 :RTO002: 2 54.279030 0.000000 39112.309636 39166.588666 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143066 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483800 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431136 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99729 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6175268 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481037 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431329 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005102 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000400 :DIS : CHARGE DISTANCE ( 0.0005102 for atom 1 spin 1) 0.0002751 :BIG check (qbig,qrms,qtot) 0.170D-03 0.256D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77555 DISTAN 0.422D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.332D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.273D+01 :INFO : Block 2 0.617D+00 :INFO : Block 3 0.205D+01 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 1.0005 Expected 0.0036 Next 0.0037 All 0.9996 :INFO : Bounds 0.528D-01 0.200D+00 0.271D+02 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 4.454 RED 1.001 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.528D-01 0.369D-02 :DIRP : |BROYD|= 0.244D-06 |PRATT|= 0.501D-04 ANGLE= 33.6 DEGREES :DIRB : |BROYD|= 0.111D-05 |PRATT|= 0.337D-03 ANGLE= 33.3 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6175267 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481037 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431329 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628023 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.127 0.000 0.000 367.127 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.127 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.127000000 partial forces ------- FeSe.scf0 -------- --------- :ITE043: 43. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.46705 *10**21 V / m**2 V20 TOT/SRF= 0.40448 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23352 0.00000 0.00000 -0.23352 0.00000 0.00000 0.00000 -0.23352 0.00000 0.00000 -0.23352 0.00000 0.00000 0.00000 0.46705 0.00000 0.00000 0.46705 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.45280 *10**21 V / m**2 V20 TOT/SRF= -3.85624 0.00932 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22640 0.00000 0.00000 2.22640 0.00000 0.00000 0.00000 2.22640 0.00000 0.00000 2.22640 0.00000 0.00000 0.00000 -4.45280 0.00000 0.00000 -4.45280 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.142 0.000 0.000 1791.142 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490801E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490801E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460375E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460375E-03 :DEN : DENSITY INTEGRALS = -6223.849155 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65680 0.65101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42515 -0.65680 -0.76835 v5,v5c,v5x 0.17187 0.65101 -0.47914 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07543 0.75328 -0.67784 v5,v5c,v5x 0.07543 0.75328 -0.67784 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5698181 -3.5698181 -3.5613462 -3.5613462 -3.5579138 :EIG00006: -3.5560333 -3.1244099 -3.1243495 -3.1239005 -3.1238796 :EIG00011: -3.1233964 -3.1233964 -3.1233488 -3.1233488 -3.1226581 :EIG00016: -3.1226148 -0.6613343 -0.5701303 -0.0390822 0.0789068 :EIG00021: 0.0953175 0.0953175 0.1520466 0.1592225 0.1592225 :EIG00026: 0.2850414 0.2875611 0.3301198 0.3452730 0.3452730 :EIG00031: 0.3791392 0.4271384 0.5276656 0.5276656 0.5880338 :EIG00036: 0.7362780 0.7982462 0.8922888 0.8922888 0.9149606 :EIG00041: 1.2863104 1.3447897 1.3572791 1.3694573 1.3755106 :EIG00046: 1.3795898 1.3795898 1.4297827 1.4671748 1.4671748 :EIG00051: 1.5863981 1.5863981 1.6773913 1.7093956 1.8899980 :EIG00056: 1.9656656 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082489 0.146812 2.00000000 :BAN00023: 23 0.100962 0.159334 2.00000000 :BAN00024: 24 0.121722 0.179407 2.00000000 :BAN00025: 25 0.157415 0.241434 2.00000000 :BAN00026: 26 0.202637 0.288872 2.00000000 :BAN00027: 27 0.223590 0.300701 2.00000000 :BAN00028: 28 0.225788 0.330120 1.99972814 :BAN00029: 29 0.269662 0.359150 1.92596463 :BAN00030: 30 0.269662 0.359150 1.85917591 :BAN00031: 31 0.307017 0.454193 0.11859380 :BAN00032: 32 0.307282 0.455404 0.09652783 :BAN00033: 33 0.393547 0.527666 0.00000000 :BAN00034: 34 0.393547 0.527666 0.00000000 :BAN00035: 35 0.588034 0.851719 0.00000000 :BAN00036: 36 0.695091 0.862205 0.00000000 :BAN00037: 37 0.771370 0.970754 0.00000000 Energy to separate low and high energystates: -0.08908 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82997 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049314 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1831 0.0345 2.1280 4.3101 0.0000 1.3830 1.2361 1.2384 2.3256 0.0000 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: 0.0621 -0.6220 6.0474 -3.5331 0.0562 -0.6167 0.0065 -0.7526 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: 0.3218 0.0516 0.3908 0.1032 6.1269 0.2521 0.0280 0.1459 :VZZ001: EFG INSIDE SPHERE 1 = 0.557678 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643511 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0779 2.1690 0.0994 0.0618 0.2131 0.0105 0.2521 :VZZ002: EFG INSIDE SPHERE 2 = -4.473173 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.177461051 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5880967408 = 26.1982741466 sum_i Sigma_oo(i)*n(i)/2= 82.0035353162 *n/2= 82.0393169403 :EORB -0.654317358116 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460611993 Ry :2S 001: 2S -59.385288255 Ry :2PP001: 2P* -51.087416335 Ry :2P 001: 2P -50.170001160 Ry :3S 001: 3S -6.056100161 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.015 0.000 0.000 -1424.015 :1S 002: 1S -918.028456485 Ry :2S 002: 2S -117.294124254 Ry :2PP002: 2P* -105.141723066 Ry :2P 002: 2P -102.072341066 Ry :3S 002: 3S -14.906849171 Ry :3PP002: 3P* -10.751546762 Ry :3P 002: 3P -10.319985663 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801865 0.000000 14883.076698 14888.878563 :RTO002: 2 54.279030 0.000000 39112.309634 39166.588664 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143075 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483811 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431139 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6175267 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481037 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431329 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005107 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000399 :DIS : CHARGE DISTANCE ( 0.0005107 for atom 1 spin 1) 0.0002753 :BIG check (qbig,qrms,qtot) 0.170D-03 0.256D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77555 DISTAN 0.421D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.332D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.328D+01 :INFO : Block 2 0.602D+00 :INFO : Block 3 0.257D+01 :INFO : Dynamic rescale 0.545D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 0.9998 Expected 0.0037 Next 0.2641 All 1.0006 :INFO : Bounds 0.528D-01 0.200D+00 0.379D+00 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 5.446 RED 1.000 PRED 0.004 NEXT 0.264 :INFO : DMIXM and Projections 0.528D-01 0.264D+00 :DIRP : |BROYD|= 0.104D-02 |PRATT|= 0.611D-04 ANGLE= 44.8 DEGREES :DIRB : |BROYD|= 0.318D-02 |PRATT|= 0.339D-03 ANGLE= 38.1 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6174263 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481118 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431750 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628022 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.127 0.000 0.000 367.127 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.127 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.127000000 partial forces ------- FeSe.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31466E+00 :EFG001: EFG = 0.46854 *10**21 V / m**2 V20 TOT/SRF= 0.40577 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23427 0.00000 0.00000 -0.23427 0.00000 0.00000 0.00000 -0.23427 0.00000 0.00000 -0.23427 0.00000 0.00000 0.00000 0.46854 0.00000 0.00000 0.46854 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.44792 *10**21 V / m**2 V20 TOT/SRF= -3.85201 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22396 0.00000 0.00000 2.22396 0.00000 0.00000 0.00000 2.22396 0.00000 0.00000 2.22396 0.00000 0.00000 0.00000 -4.44792 0.00000 0.00000 -4.44792 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.860 0.000 0.000 1790.860 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488907E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488907E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458605E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458605E-03 :DEN : DENSITY INTEGRALS = -6223.852951 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65683 0.65102 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42517 -0.65683 -0.76834 v5,v5c,v5x 0.17190 0.65102 -0.47913 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07544 0.75327 -0.67782 v5,v5c,v5x 0.07544 0.75327 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5697552 -3.5697552 -3.5612826 -3.5612826 -3.5578528 :EIG00006: -3.5559722 -3.1244024 -3.1243420 -3.1238934 -3.1238725 :EIG00011: -3.1233910 -3.1233910 -3.1233433 -3.1233433 -3.1226532 :EIG00016: -3.1226099 -0.6613282 -0.5701218 -0.0390783 0.0789222 :EIG00021: 0.0953437 0.0953437 0.1520842 0.1592388 0.1592388 :EIG00026: 0.2850867 0.2876030 0.3301664 0.3453137 0.3453137 :EIG00031: 0.3791973 0.4271508 0.5276993 0.5276993 0.5880319 :EIG00036: 0.7362906 0.7982638 0.8922909 0.8922909 0.9149719 :EIG00041: 1.2863240 1.3448070 1.3572876 1.3694776 1.3755117 :EIG00046: 1.3795863 1.3795863 1.4297900 1.4671883 1.4671883 :EIG00051: 1.5864119 1.5864119 1.6773732 1.7093955 1.8899813 :EIG00056: 1.9656891 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082514 0.146829 2.00000000 :BAN00023: 23 0.100980 0.159372 2.00000000 :BAN00024: 24 0.121746 0.179425 2.00000000 :BAN00025: 25 0.157432 0.241477 2.00000000 :BAN00026: 26 0.202675 0.288918 2.00000000 :BAN00027: 27 0.223617 0.300738 2.00000000 :BAN00028: 28 0.225815 0.330166 1.99970928 :BAN00029: 29 0.269704 0.359187 1.92598734 :BAN00030: 30 0.269704 0.359187 1.85914609 :BAN00031: 31 0.307067 0.454225 0.11860709 :BAN00032: 32 0.307332 0.455435 0.09655020 :BAN00033: 33 0.393598 0.527699 0.00000000 :BAN00034: 34 0.393598 0.527699 0.00000000 :BAN00035: 35 0.588032 0.851725 0.00000000 :BAN00036: 36 0.695106 0.862216 0.00000000 :BAN00037: 37 0.771389 0.970768 0.00000000 Energy to separate low and high energystates: -0.08908 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83001 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049115 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1828 0.0345 2.1280 4.3101 0.0000 1.3830 1.2361 1.2383 2.3254 0.0000 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: 0.0621 -0.6220 6.0474 -3.5330 0.0562 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3908 0.1032 6.1267 0.2522 0.0280 0.1459 :VZZ001: EFG INSIDE SPHERE 1 = 0.557560 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643573 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0437 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0779 2.1691 0.0994 0.0618 0.2131 0.0105 0.2521 :VZZ002: EFG INSIDE SPHERE 2 = -4.475371 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.175900796 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5880967408 = 26.1982741466 sum_i Sigma_oo(i)*n(i)/2= 82.0035353162 *n/2= 82.0393169403 :EORB -0.654317358116 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460493812 Ry :2S 001: 2S -59.385171763 Ry :2PP001: 2P* -51.087298864 Ry :2P 001: 2P -50.169883791 Ry :3S 001: 3S -6.056033218 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.729 0.000 0.000 -1423.729 :1S 002: 1S -918.028482443 Ry :2S 002: 2S -117.294144087 Ry :2PP002: 2P* -105.141744413 Ry :2P 002: 2P -102.072362205 Ry :3S 002: 3S -14.906843232 Ry :3PP002: 3P* -10.751540807 Ry :3P 002: 3P -10.319979223 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.802035 0.000000 14883.075637 14888.877672 :RTO002: 2 54.278963 0.000000 39112.313680 39166.592643 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145808 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481823 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431759 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6174263 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481118 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431750 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001420 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000446 :DIS : CHARGE DISTANCE ( 0.0001420 for atom 1 spin 1) 0.0000933 :BIG check (qbig,qrms,qtot) 0.473D-04 0.744D-04 0.933D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77573 DISTAN 0.253D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.883D-03 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.312D+01 :INFO : Block 2 0.613D+00 :INFO : Block 3 0.204D+01 :INFO : Dynamic rescale 0.510D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.4642 Expected 0.2641 Next 0.7555 All 0.2809 :INFO : Bounds 0.106D+00 0.200D+00 0.132D+00 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 5.102 RED 0.464 PRED 0.264 NEXT 0.755 :INFO : DMIXM and Projections 0.106D+00 0.755D+00 :DIRP : |BROYD|= 0.260D-03 |PRATT|= 0.688D-04 ANGLE= 30.4 DEGREES :DIRB : |BROYD|= 0.750D-03 |PRATT|= 0.190D-03 ANGLE= 40.9 DEGREES MSEC1 MIXING SCHEME WITH 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6174022 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481179 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431810 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627981 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.131 0.000 0.000 367.131 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.131 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.131000000 partial forces ------- FeSe.scf0 -------- --------- :ITE045: 45. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31465E+00 :EFG001: EFG = 0.46730 *10**21 V / m**2 V20 TOT/SRF= 0.40470 -0.05025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23365 0.00000 0.00000 -0.23365 0.00000 0.00000 0.00000 -0.23365 0.00000 0.00000 -0.23365 0.00000 0.00000 0.00000 0.46730 0.00000 0.00000 0.46730 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 Se VCOUL-ZERO = 0.12972E+00 :EFG002: EFG = -4.44700 *10**21 V / m**2 V20 TOT/SRF= -3.85121 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22350 0.00000 0.00000 2.22350 0.00000 0.00000 0.00000 2.22350 0.00000 0.00000 2.22350 0.00000 0.00000 0.00000 -4.44700 0.00000 0.00000 -4.44700 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.096 0.000 0.000 1791.096 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488109E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488109E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458554E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458554E-03 :DEN : DENSITY INTEGRALS = -6223.854366 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65684 0.65103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42518 -0.65684 -0.76834 v5,v5c,v5x 0.17190 0.65103 -0.47913 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07544 0.75326 -0.67782 v5,v5c,v5x 0.07544 0.75326 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5697435 -3.5697435 -3.5612707 -3.5612707 -3.5578379 :EIG00006: -3.5559573 -3.1243933 -3.1243330 -3.1238844 -3.1238635 :EIG00011: -3.1233824 -3.1233824 -3.1233348 -3.1233348 -3.1226446 :EIG00016: -3.1226013 -0.6613268 -0.5701196 -0.0390780 0.0789237 :EIG00021: 0.0953490 0.0953490 0.1520895 0.1592421 0.1592421 :EIG00026: 0.2850973 0.2876130 0.3301739 0.3453221 0.3453221 :EIG00031: 0.3792069 0.4271551 0.5277072 0.5277072 0.5880330 :EIG00036: 0.7362945 0.7982672 0.8922905 0.8922905 0.9149751 :EIG00041: 1.2863274 1.3448092 1.3572885 1.3694807 1.3755120 :EIG00046: 1.3795844 1.3795844 1.4297901 1.4671916 1.4671916 :EIG00051: 1.5864159 1.5864159 1.6773796 1.7093973 1.8899848 :EIG00056: 1.9656921 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082519 0.146832 2.00000000 :BAN00023: 23 0.100983 0.159377 2.00000000 :BAN00024: 24 0.121750 0.179429 2.00000000 :BAN00025: 25 0.157435 0.241484 2.00000000 :BAN00026: 26 0.202683 0.288929 2.00000000 :BAN00027: 27 0.223621 0.300748 2.00000000 :BAN00028: 28 0.225820 0.330174 1.99971259 :BAN00029: 29 0.269712 0.359194 1.92599126 :BAN00030: 30 0.269712 0.359194 1.85914459 :BAN00031: 31 0.307077 0.454232 0.11861112 :BAN00032: 32 0.307342 0.455442 0.09655706 :BAN00033: 33 0.393608 0.527707 0.00000000 :BAN00034: 34 0.393608 0.527707 0.00000000 :BAN00035: 35 0.588033 0.851726 0.00000000 :BAN00036: 36 0.695111 0.862220 0.00000000 :BAN00037: 37 0.771392 0.970771 0.00000000 Energy to separate low and high energystates: -0.08908 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83002 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049848 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1837 0.0345 2.1280 4.3101 0.0000 1.3846 1.2367 1.2380 2.3244 0.0000 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: 0.0621 -0.6220 6.0474 -3.5330 0.0562 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3907 0.1032 6.1275 0.2522 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.536050 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643313 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183410.0436 0.0108 0.7441 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0779 2.1688 0.0995 0.0618 0.2131 0.0105 0.2521 :VZZ002: EFG INSIDE SPHERE 2 = -4.468356 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.175066072 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5883483664 = 26.1975296425 sum_i Sigma_oo(i)*n(i)/2= 82.000731623 *n/2= 81.9972927165 :EORB -0.648102922324 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460463859 Ry :2S 001: 2S -59.385145797 Ry :2PP001: 2P* -51.087272197 Ry :2P 001: 2P -50.169857192 Ry :3S 001: 3S -6.056019371 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.857 0.000 0.000 -1423.857 :1S 002: 1S -918.028472229 Ry :2S 002: 2S -117.294132948 Ry :2PP002: 2P* -105.141733347 Ry :2P 002: 2P -102.072351129 Ry :3S 002: 3S -14.906834218 Ry :3PP002: 3P* -10.751531849 Ry :3P 002: 3P -10.319970337 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801854 0.000000 14883.074953 14888.876807 :RTO002: 2 54.278905 0.000000 39112.313850 39166.592755 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136368 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0489150 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429153 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6174022 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481179 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431810 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008530 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002550 :DIS : CHARGE DISTANCE ( 0.0008530 for atom 1 spin 1) 0.0005540 :BIG check (qbig,qrms,qtot) 0.284D-03 0.445D-03 0.554D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77570 DISTAN 0.692D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.520D-02 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Block 1 0.313D+01 :INFO : Block 2 0.617D+00 :INFO : Block 3 0.191D+01 :INFO : Dynamic rescale 0.509D+01 :INFO : Number of Memory Steps 8 Skipping 22 :INFO : Reduction 4.5912 Expected 0.7555 Next 0.1443 All 5.5784 :INFO : Bounds 0.528D-01 0.200D+00 0.693D+00 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 5.090 RED 4.591 PRED 0.755 NEXT 0.144 :INFO : DMIXM and Projections 0.528D-01 0.144D+00 :DIRP : |BROYD|= 0.246D-03 |PRATT|= 0.939D-04 ANGLE= 109.4 DEGREES :DIRB : |BROYD|= 0.327D-03 |PRATT|= 0.530D-03 ANGLE= 88.9 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6174028 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481146 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431840 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.621388 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.239 0.000 0.000 367.239 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.239 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.239000000 partial forces ------- FeSe.scf0 -------- --------- :ITE046: 46. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31466E+00 :EFG001: EFG = 0.46923 *10**21 V / m**2 V20 TOT/SRF= 0.40636 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23461 0.00000 0.00000 -0.23461 0.00000 0.00000 0.00000 -0.23461 0.00000 0.00000 -0.23461 0.00000 0.00000 0.00000 0.46923 0.00000 0.00000 0.46923 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 Se VCOUL-ZERO = 0.12972E+00 :EFG002: EFG = -4.44685 *10**21 V / m**2 V20 TOT/SRF= -3.85109 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22343 0.00000 0.00000 2.22343 0.00000 0.00000 0.00000 2.22343 0.00000 0.00000 2.22343 0.00000 0.00000 0.00000 -4.44685 0.00000 0.00000 -4.44685 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.864 0.000 0.000 1790.864 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488455E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488455E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458330E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458330E-03 :DEN : DENSITY INTEGRALS = -6223.853904 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65684 0.65103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42517 -0.65684 -0.76834 v5,v5c,v5x 0.17190 0.65103 -0.47913 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07545 0.75326 -0.67782 v5,v5c,v5x 0.07545 0.75326 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5697418 -3.5697418 -3.5612691 -3.5612691 -3.5578418 :EIG00006: -3.5559611 -3.1243982 -3.1243378 -3.1238892 -3.1238684 :EIG00011: -3.1233872 -3.1233872 -3.1233396 -3.1233396 -3.1226495 :EIG00016: -3.1226062 -0.6613268 -0.5701198 -0.0390777 0.0789254 :EIG00021: 0.0953487 0.0953487 0.1520921 0.1592420 0.1592420 :EIG00026: 0.2850951 0.2876109 0.3301765 0.3453215 0.3453215 :EIG00031: 0.3792097 0.4271540 0.5277062 0.5277062 0.5880318 :EIG00036: 0.7362938 0.7982669 0.8922913 0.8922913 0.9149740 :EIG00041: 1.2863269 1.3448101 1.3572891 1.3694816 1.3755120 :EIG00046: 1.3795852 1.3795852 1.4297910 1.4671912 1.4671912 :EIG00051: 1.5864150 1.5864150 1.6773718 1.7093957 1.8899795 :EIG00056: 1.9656936 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082519 0.146832 2.00000000 :BAN00023: 23 0.100984 0.159380 2.00000000 :BAN00024: 24 0.121751 0.179429 2.00000000 :BAN00025: 25 0.157435 0.241485 2.00000000 :BAN00026: 26 0.202683 0.288927 2.00000000 :BAN00027: 27 0.223622 0.300745 2.00000000 :BAN00028: 28 0.225820 0.330176 1.99970496 :BAN00029: 29 0.269712 0.359194 1.92599595 :BAN00030: 30 0.269712 0.359194 1.85914669 :BAN00031: 31 0.307076 0.454232 0.11861363 :BAN00032: 32 0.307341 0.455442 0.09655700 :BAN00033: 33 0.393608 0.527706 0.00000000 :BAN00034: 34 0.393608 0.527706 0.00000000 :BAN00035: 35 0.588032 0.851726 0.00000000 :BAN00036: 36 0.695109 0.862219 0.00000000 :BAN00037: 37 0.771393 0.970771 0.00000000 Energy to separate low and high energystates: -0.08908 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83002 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049845 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1837 0.0345 2.1280 4.3100 0.0000 1.3846 1.2367 1.2380 2.3244 0.0000 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: 0.0621 -0.6220 6.0474 -3.5330 0.0562 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3907 0.1032 6.1275 0.2522 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.534525 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643316 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183410.0436 0.0108 0.7441 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0779 2.1688 0.0995 0.0618 0.2131 0.0105 0.2521 :VZZ002: EFG INSIDE SPHERE 2 = -4.468500 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.175162053 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5883483664 = 26.1975296425 sum_i Sigma_oo(i)*n(i)/2= 82.000731623 *n/2= 81.9972927165 :EORB -0.648102922324 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460471986 Ry :2S 001: 2S -59.385148986 Ry :2PP001: 2P* -51.087276044 Ry :2P 001: 2P -50.169860979 Ry :3S 001: 3S -6.056019658 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.708 0.000 0.000 -1423.708 :1S 002: 1S -918.028481477 Ry :2S 002: 2S -117.294142713 Ry :2PP002: 2P* -105.141743173 Ry :2P 002: 2P -102.072360948 Ry :3S 002: 3S -14.906839267 Ry :3PP002: 3P* -10.751536851 Ry :3P 002: 3P -10.319975223 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801843 0.000000 14883.075382 14888.877224 :RTO002: 2 54.278920 0.000000 39112.314187 39166.593107 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136362 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0489119 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429186 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6174028 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481146 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431840 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008583 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002599 :DIS : CHARGE DISTANCE ( 0.0008583 for atom 1 spin 1) 0.0005591 :BIG check (qbig,qrms,qtot) 0.286D-03 0.448D-03 0.559D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77575 DISTAN 0.729D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.520D-02 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Block 1 0.313D+01 :INFO : Block 2 0.621D+00 :INFO : Block 3 0.180D+01 :INFO : Dynamic rescale 0.506D+01 :INFO : Number of Memory Steps 8 Skipping 23 :INFO : Reduction 1.0262 Expected 0.1443 Next 0.1100 All 1.0006 :INFO : Bounds 0.527D-01 0.200D+00 0.909D+00 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 5.065 RED 1.026 PRED 0.144 NEXT 0.110 :INFO : DMIXM and Projections 0.527D-01 0.110D+00 :DIRP : |BROYD|= 0.533D-03 |PRATT|= 0.983D-04 ANGLE= 63.4 DEGREES :DIRB : |BROYD|= 0.717D-03 |PRATT|= 0.530D-03 ANGLE= 89.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6174024 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481228 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431761 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.621387 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.156 0.000 0.000 367.156 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.156 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.156000000 partial forces ------- FeSe.scf0 -------- --------- :ITE047: 47. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31465E+00 :EFG001: EFG = 0.46501 *10**21 V / m**2 V20 TOT/SRF= 0.40271 -0.05027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23250 0.00000 0.00000 -0.23250 0.00000 0.00000 0.00000 -0.23250 0.00000 0.00000 -0.23250 0.00000 0.00000 0.00000 0.46501 0.00000 0.00000 0.46501 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 Se VCOUL-ZERO = 0.12972E+00 :EFG002: EFG = -4.44724 *10**21 V / m**2 V20 TOT/SRF= -3.85143 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22362 0.00000 0.00000 2.22362 0.00000 0.00000 0.00000 2.22362 0.00000 0.00000 2.22362 0.00000 0.00000 0.00000 -4.44724 0.00000 0.00000 -4.44724 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.399 0.000 0.000 1791.399 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487683E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487683E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458831E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458831E-03 :DEN : DENSITY INTEGRALS = -6223.854848 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65684 0.65103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42518 -0.65684 -0.76834 v5,v5c,v5x 0.17190 0.65103 -0.47913 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07544 0.75326 -0.67782 v5,v5c,v5x 0.07544 0.75326 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5697462 -3.5697462 -3.5612734 -3.5612734 -3.5578340 :EIG00006: -3.5559534 -3.1243878 -3.1243275 -3.1238789 -3.1238580 :EIG00011: -3.1233769 -3.1233769 -3.1233293 -3.1233293 -3.1226390 :EIG00016: -3.1225957 -0.6613273 -0.5701199 -0.0390786 0.0789212 :EIG00021: 0.0953489 0.0953489 0.1520859 0.1592419 0.1592419 :EIG00026: 0.2850995 0.2876150 0.3301701 0.3453223 0.3453223 :EIG00031: 0.3792029 0.4271561 0.5277079 0.5277079 0.5880342 :EIG00036: 0.7362949 0.7982674 0.8922894 0.8922894 0.9149763 :EIG00041: 1.2863278 1.3448079 1.3572876 1.3694794 1.3755120 :EIG00046: 1.3795834 1.3795834 1.4297888 1.4671919 1.4671919 :EIG00051: 1.5864167 1.5864167 1.6773886 1.7093989 1.8899908 :EIG00056: 1.9656901 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082519 0.146831 2.00000000 :BAN00023: 23 0.100981 0.159374 2.00000000 :BAN00024: 24 0.121749 0.179429 2.00000000 :BAN00025: 25 0.157435 0.241482 2.00000000 :BAN00026: 26 0.202683 0.288931 2.00000000 :BAN00027: 27 0.223619 0.300750 2.00000000 :BAN00028: 28 0.225820 0.330170 1.99972036 :BAN00029: 29 0.269712 0.359194 1.92598279 :BAN00030: 30 0.269712 0.359194 1.85913763 :BAN00031: 31 0.307078 0.454232 0.11860464 :BAN00032: 32 0.307343 0.455442 0.09655458 :BAN00033: 33 0.393607 0.527708 0.00000000 :BAN00034: 34 0.393607 0.527708 0.00000000 :BAN00035: 35 0.588034 0.851726 0.00000000 :BAN00036: 36 0.695114 0.862220 0.00000000 :BAN00037: 37 0.771391 0.970770 0.00000000 Energy to separate low and high energystates: -0.08908 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83002 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049853 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1837 0.0345 2.1280 4.3101 0.0000 1.3846 1.2367 1.2380 2.3244 0.0000 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: 0.0621 -0.6220 6.0474 -3.5330 0.0562 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3907 0.1032 6.1275 0.2522 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.537907 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643309 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183410.0436 0.0108 0.7441 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0779 2.1688 0.0995 0.0618 0.2131 0.0105 0.2521 :VZZ002: EFG INSIDE SPHERE 2 = -4.468130 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.174977761 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5883483664 = 26.1975296425 sum_i Sigma_oo(i)*n(i)/2= 82.000731623 *n/2= 81.9972927165 :EORB -0.648102922324 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460456633 Ry :2S 001: 2S -59.385144082 Ry :2PP001: 2P* -51.087269763 Ry :2P 001: 2P -50.169854822 Ry :3S 001: 3S -6.056019860 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.051 0.000 0.000 -1424.051 :1S 002: 1S -918.028460579 Ry :2S 002: 2S -117.294120829 Ry :2PP002: 2P* -105.141721115 Ry :2P 002: 2P -102.072338910 Ry :3S 002: 3S -14.906828487 Ry :3PP002: 3P* -10.751526174 Ry :3P 002: 3P -10.319964816 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801864 0.000000 14883.074497 14888.876360 :RTO002: 2 54.278899 0.000000 39112.313403 39166.592302 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136343 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0489198 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429117 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6174024 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481228 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431761 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008506 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002484 :DIS : CHARGE DISTANCE ( 0.0008506 for atom 1 spin 1) 0.0005495 :BIG check (qbig,qrms,qtot) 0.284D-03 0.443D-03 0.550D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77564 DISTAN 0.661D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.523D-02 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Block 1 0.314D+01 :INFO : Block 2 0.625D+00 :INFO : Block 3 0.172D+01 :INFO : Dynamic rescale 0.507D+01 :INFO : Number of Memory Steps 8 Skipping 24 :INFO : Reduction 0.9584 Expected 0.1100 Next 0.1064 All 1.0034 :INFO : Bounds 0.525D-01 0.200D+00 0.940D+00 0.525D-01 :DIRM : MEMORY 8/8 RESCALE 5.066 RED 0.958 PRED 0.110 NEXT 0.106 :INFO : DMIXM and Projections 0.525D-01 0.106D+00 :DIRP : |BROYD|= 0.684D-04 |PRATT|= 0.889D-04 ANGLE= 88.1 DEGREES :DIRB : |BROYD|= 0.142D-03 |PRATT|= 0.530D-03 ANGLE= 97.8 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6174039 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481265 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431715 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.621387 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.348 0.000 0.000 367.348 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.348 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.348000000 partial forces ------- FeSe.scf0 -------- --------- :ITE048: 48. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31465E+00 :EFG001: EFG = 0.46525 *10**21 V / m**2 V20 TOT/SRF= 0.40292 -0.05027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23263 0.00000 0.00000 -0.23263 0.00000 0.00000 0.00000 -0.23263 0.00000 0.00000 -0.23263 0.00000 0.00000 0.00000 0.46525 0.00000 0.00000 0.46525 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 Se VCOUL-ZERO = 0.12972E+00 :EFG002: EFG = -4.44739 *10**21 V / m**2 V20 TOT/SRF= -3.85155 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22369 0.00000 0.00000 2.22369 0.00000 0.00000 0.00000 2.22369 0.00000 0.00000 2.22369 0.00000 0.00000 0.00000 -4.44739 0.00000 0.00000 -4.44739 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.473 0.000 0.000 1791.473 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487603E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487603E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458815E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458815E-03 :DEN : DENSITY INTEGRALS = -6223.854609 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65684 0.65103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42518 -0.65684 -0.76834 v5,v5c,v5x 0.17190 0.65103 -0.47913 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07544 0.75326 -0.67782 v5,v5c,v5x 0.07544 0.75326 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5697479 -3.5697479 -3.5612752 -3.5612752 -3.5578358 :EIG00006: -3.5559551 -3.1243894 -3.1243290 -3.1238805 -3.1238596 :EIG00011: -3.1233785 -3.1233785 -3.1233309 -3.1233309 -3.1226406 :EIG00016: -3.1225973 -0.6613286 -0.5701215 -0.0390794 0.0789200 :EIG00021: 0.0953480 0.0953480 0.1520850 0.1592410 0.1592410 :EIG00026: 0.2850986 0.2876141 0.3301686 0.3453213 0.3453213 :EIG00031: 0.3792017 0.4271551 0.5277065 0.5277065 0.5880333 :EIG00036: 0.7362933 0.7982670 0.8922891 0.8922891 0.9149762 :EIG00041: 1.2863272 1.3448083 1.3572868 1.3694792 1.3755118 :EIG00046: 1.3795832 1.3795832 1.4297887 1.4671914 1.4671914 :EIG00051: 1.5864159 1.5864159 1.6773870 1.7093980 1.8899890 :EIG00056: 1.9656898 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082518 0.146830 2.00000000 :BAN00023: 23 0.100980 0.159373 2.00000000 :BAN00024: 24 0.121748 0.179428 2.00000000 :BAN00025: 25 0.157434 0.241481 2.00000000 :BAN00026: 26 0.202682 0.288930 2.00000000 :BAN00027: 27 0.223618 0.300749 2.00000000 :BAN00028: 28 0.225820 0.330169 1.99972186 :BAN00029: 29 0.269711 0.359193 1.92598222 :BAN00030: 30 0.269711 0.359193 1.85913688 :BAN00031: 31 0.307077 0.454231 0.11860452 :BAN00032: 32 0.307342 0.455441 0.09655452 :BAN00033: 33 0.393606 0.527707 0.00000000 :BAN00034: 34 0.393606 0.527707 0.00000000 :BAN00035: 35 0.588033 0.851725 0.00000000 :BAN00036: 36 0.695113 0.862220 0.00000000 :BAN00037: 37 0.771391 0.970770 0.00000000 Energy to separate low and high energystates: -0.08908 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83002 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049854 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1837 0.0345 2.1280 4.3101 0.0000 1.3846 1.2367 1.2380 2.3244 0.0000 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: 0.0621 -0.6220 6.0474 -3.5330 0.0562 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3907 0.1032 6.1275 0.2522 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.537897 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643312 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183410.0436 0.0108 0.7441 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0779 2.1688 0.0995 0.0618 0.2131 0.0105 0.2521 :VZZ002: EFG INSIDE SPHERE 2 = -4.468151 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.175059758 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5883483664 = 26.1975296425 sum_i Sigma_oo(i)*n(i)/2= 82.000731623 *n/2= 81.9972927165 :EORB -0.648102922324 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460464481 Ry :2S 001: 2S -59.385150113 Ry :2PP001: 2P* -51.087276085 Ry :2P 001: 2P -50.169861117 Ry :3S 001: 3S -6.056021766 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.097 0.000 0.000 -1424.097 :1S 002: 1S -918.028460000 Ry :2S 002: 2S -117.294120634 Ry :2PP002: 2P* -105.141720821 Ry :2P 002: 2P -102.072338630 Ry :3S 002: 3S -14.906830080 Ry :3PP002: 3P* -10.751527768 Ry :3P 002: 3P -10.319966443 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801850 0.000000 14883.074727 14888.876577 :RTO002: 2 54.278943 0.000000 39112.313356 39166.592299 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136254 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0489214 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429146 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6174039 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481265 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431715 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008581 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002415 :DIS : CHARGE DISTANCE ( 0.0008581 for atom 1 spin 1) 0.0005498 :BIG check (qbig,qrms,qtot) 0.286D-03 0.446D-03 0.550D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77565 DISTAN 0.659D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.527D-02 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Block 1 0.316D+01 :INFO : Block 2 0.629D+00 :INFO : Block 3 0.165D+01 :INFO : Dynamic rescale 0.507D+01 :INFO : Number of Memory Steps 8 Skipping 25 :INFO : Reduction 1.0022 Expected 0.1064 Next 0.1054 All 1.0072 :INFO : Bounds 0.522D-01 0.200D+00 0.949D+00 0.522D-01 :DIRM : MEMORY 8/8 RESCALE 5.069 RED 1.002 PRED 0.106 NEXT 0.105 :INFO : DMIXM and Projections 0.522D-01 0.105D+00 :DIRP : |BROYD|= 0.297D-04 |PRATT|= 0.881D-04 ANGLE= 93.6 DEGREES :DIRB : |BROYD|= 0.585D-04 |PRATT|= 0.530D-03 ANGLE= 101.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6174046 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481278 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431699 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.621388 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.376 0.000 0.000 367.376 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.376 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.376000000 partial forces ------- FeSe.scf0 -------- --------- :ITE049: 49. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31465E+00 :EFG001: EFG = 0.46540 *10**21 V / m**2 V20 TOT/SRF= 0.40305 -0.05027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23270 0.00000 0.00000 -0.23270 0.00000 0.00000 0.00000 -0.23270 0.00000 0.00000 -0.23270 0.00000 0.00000 0.00000 0.46540 0.00000 0.00000 0.46540 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.44745 *10**21 V / m**2 V20 TOT/SRF= -3.85161 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22373 0.00000 0.00000 2.22373 0.00000 0.00000 0.00000 2.22373 0.00000 0.00000 2.22373 0.00000 0.00000 0.00000 -4.44745 0.00000 0.00000 -4.44745 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.497 0.000 0.000 1791.497 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487573E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487573E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458804E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458804E-03 :DEN : DENSITY INTEGRALS = -6223.854498 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65684 0.65103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42518 -0.65684 -0.76834 v5,v5c,v5x 0.17190 0.65103 -0.47913 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07544 0.75326 -0.67782 v5,v5c,v5x 0.07544 0.75326 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5697487 -3.5697487 -3.5612759 -3.5612759 -3.5578367 :EIG00006: -3.5559560 -3.1243902 -3.1243298 -3.1238813 -3.1238604 :EIG00011: -3.1233792 -3.1233792 -3.1233316 -3.1233316 -3.1226413 :EIG00016: -3.1225980 -0.6613291 -0.5701220 -0.0390797 0.0789196 :EIG00021: 0.0953476 0.0953476 0.1520846 0.1592406 0.1592406 :EIG00026: 0.2850980 0.2876135 0.3301679 0.3453208 0.3453208 :EIG00031: 0.3792012 0.4271547 0.5277059 0.5277059 0.5880330 :EIG00036: 0.7362927 0.7982669 0.8922890 0.8922890 0.9149761 :EIG00041: 1.2863269 1.3448084 1.3572865 1.3694791 1.3755117 :EIG00046: 1.3795832 1.3795832 1.4297887 1.4671912 1.4671912 :EIG00051: 1.5864156 1.5864156 1.6773862 1.7093976 1.8899882 :EIG00056: 1.9656896 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082518 0.146830 2.00000000 :BAN00023: 23 0.100979 0.159373 2.00000000 :BAN00024: 24 0.121748 0.179427 2.00000000 :BAN00025: 25 0.157433 0.241480 2.00000000 :BAN00026: 26 0.202681 0.288930 2.00000000 :BAN00027: 27 0.223617 0.300749 2.00000000 :BAN00028: 28 0.225819 0.330168 1.99972230 :BAN00029: 29 0.269711 0.359193 1.92598207 :BAN00030: 30 0.269711 0.359193 1.85913671 :BAN00031: 31 0.307076 0.454230 0.11860450 :BAN00032: 32 0.307341 0.455440 0.09655442 :BAN00033: 33 0.393605 0.527706 0.00000000 :BAN00034: 34 0.393605 0.527706 0.00000000 :BAN00035: 35 0.588033 0.851725 0.00000000 :BAN00036: 36 0.695112 0.862220 0.00000000 :BAN00037: 37 0.771391 0.970770 0.00000000 Energy to separate low and high energystates: -0.08908 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83002 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049856 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1837 0.0345 2.1280 4.3101 0.0000 1.3846 1.2367 1.2380 2.3244 0.0000 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: 0.0621 -0.6220 6.0474 -3.5330 0.0562 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3907 0.1032 6.1275 0.2522 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.537834 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643313 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183410.0436 0.0108 0.7441 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0779 2.1688 0.0995 0.0618 0.2131 0.0105 0.2521 :VZZ002: EFG INSIDE SPHERE 2 = -4.468165 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.175096653 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5883483664 = 26.1975296425 sum_i Sigma_oo(i)*n(i)/2= 82.000731623 *n/2= 81.9972927165 :EORB -0.648102922324 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460467624 Ry :2S 001: 2S -59.385152616 Ry :2PP001: 2P* -51.087278693 Ry :2P 001: 2P -50.169863715 Ry :3S 001: 3S -6.056022665 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.113 0.000 0.000 -1424.113 :1S 002: 1S -918.028460209 Ry :2S 002: 2S -117.294120918 Ry :2PP002: 2P* -105.141721082 Ry :2P 002: 2P -102.072338895 Ry :3S 002: 3S -14.906830810 Ry :3PP002: 3P* -10.751528498 Ry :3P 002: 3P -10.319967181 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801845 0.000000 14883.074824 14888.876669 :RTO002: 2 54.278960 0.000000 39112.313351 39166.592311 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136214 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0489225 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429154 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6174046 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481278 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431699 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008619 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002393 :DIS : CHARGE DISTANCE ( 0.0008619 for atom 1 spin 1) 0.0005506 :BIG check (qbig,qrms,qtot) 0.287D-03 0.447D-03 0.551D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77566 DISTAN 0.660D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.529D-02 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Block 1 0.318D+01 :INFO : Block 2 0.632D+00 :INFO : Block 3 0.159D+01 :INFO : Dynamic rescale 0.507D+01 :INFO : Number of Memory Steps 8 Skipping 26 :INFO : Reduction 1.0021 Expected 0.1054 Next 0.1051 All 1.0037 :INFO : Bounds 0.520D-01 0.200D+00 0.952D+00 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 5.073 RED 1.002 PRED 0.105 NEXT 0.105 :INFO : DMIXM and Projections 0.520D-01 0.105D+00 :DIRP : |BROYD|= 0.231D-05 |PRATT|= 0.879D-04 ANGLE= 76.2 DEGREES :DIRB : |BROYD|= 0.684D-05 |PRATT|= 0.530D-03 ANGLE= 56.2 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6174044 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481279 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431699 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.621388 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.384 0.000 0.000 367.384 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.384 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.384000000 partial forces ------- FeSe.scf0 -------- --------- :ITE050: 50. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31465E+00 :EFG001: EFG = 0.46539 *10**21 V / m**2 V20 TOT/SRF= 0.40304 -0.05027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23269 0.00000 0.00000 -0.23269 0.00000 0.00000 0.00000 -0.23269 0.00000 0.00000 -0.23269 0.00000 0.00000 0.00000 0.46539 0.00000 0.00000 0.46539 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.44744 *10**21 V / m**2 V20 TOT/SRF= -3.85160 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22372 0.00000 0.00000 2.22372 0.00000 0.00000 0.00000 2.22372 0.00000 0.00000 2.22372 0.00000 0.00000 0.00000 -4.44744 0.00000 0.00000 -4.44744 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.496 0.000 0.000 1791.496 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487580E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487580E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458803E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458803E-03 :DEN : DENSITY INTEGRALS = -6223.854507 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65684 0.65103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42518 -0.65684 -0.76834 v5,v5c,v5x 0.17190 0.65103 -0.47913 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07544 0.75326 -0.67782 v5,v5c,v5x 0.07544 0.75326 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5697486 -3.5697486 -3.5612758 -3.5612758 -3.5578365 :EIG00006: -3.5559558 -3.1243901 -3.1243298 -3.1238812 -3.1238604 :EIG00011: -3.1233792 -3.1233792 -3.1233316 -3.1233316 -3.1226413 :EIG00016: -3.1225980 -0.6613291 -0.5701221 -0.0390797 0.0789196 :EIG00021: 0.0953476 0.0953476 0.1520847 0.1592406 0.1592406 :EIG00026: 0.2850982 0.2876137 0.3301680 0.3453209 0.3453209 :EIG00031: 0.3792013 0.4271547 0.5277060 0.5277060 0.5880329 :EIG00036: 0.7362927 0.7982669 0.8922890 0.8922890 0.9149762 :EIG00041: 1.2863270 1.3448084 1.3572865 1.3694791 1.3755117 :EIG00046: 1.3795832 1.3795832 1.4297887 1.4671912 1.4671912 :EIG00051: 1.5864156 1.5864156 1.6773862 1.7093976 1.8899882 :EIG00056: 1.9656897 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082518 0.146830 2.00000000 :BAN00023: 23 0.100979 0.159373 2.00000000 :BAN00024: 24 0.121748 0.179427 2.00000000 :BAN00025: 25 0.157433 0.241480 2.00000000 :BAN00026: 26 0.202681 0.288930 2.00000000 :BAN00027: 27 0.223617 0.300749 2.00000000 :BAN00028: 28 0.225819 0.330168 1.99972229 :BAN00029: 29 0.269711 0.359193 1.92598208 :BAN00030: 30 0.269711 0.359193 1.85913661 :BAN00031: 31 0.307076 0.454230 0.11860452 :BAN00032: 32 0.307341 0.455440 0.09655449 :BAN00033: 33 0.393605 0.527706 0.00000000 :BAN00034: 34 0.393605 0.527706 0.00000000 :BAN00035: 35 0.588033 0.851725 0.00000000 :BAN00036: 36 0.695112 0.862220 0.00000000 :BAN00037: 37 0.771391 0.970770 0.00000000 Energy to separate low and high energystates: -0.08908 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83002 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049855 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1837 0.0345 2.1280 4.3101 0.0000 1.3846 1.2367 1.2380 2.3244 0.0000 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: 0.0621 -0.6220 6.0474 -3.5330 0.0562 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3907 0.1032 6.1275 0.2522 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.537856 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643313 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183410.0436 0.0108 0.7441 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0779 2.1688 0.0995 0.0618 0.2131 0.0105 0.2521 :VZZ002: EFG INSIDE SPHERE 2 = -4.468159 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.175093252 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5883483664 = 26.1975296425 sum_i Sigma_oo(i)*n(i)/2= 82.000731623 *n/2= 81.9972927165 :EORB -0.648102922324 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460467664 Ry :2S 001: 2S -59.385152496 Ry :2PP001: 2P* -51.087278593 Ry :2P 001: 2P -50.169863614 Ry :3S 001: 3S -6.056022503 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.112 0.000 0.000 -1424.112 :1S 002: 1S -918.028459989 Ry :2S 002: 2S -117.294120780 Ry :2PP002: 2P* -105.141720930 Ry :2P 002: 2P -102.072338745 Ry :3S 002: 3S -14.906830804 Ry :3PP002: 3P* -10.751528491 Ry :3P 002: 3P -10.319967176 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801844 0.000000 14883.074828 14888.876672 :RTO002: 2 54.278961 0.000000 39112.313343 39166.592304 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136226 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0489215 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429158 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6174044 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481279 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431699 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008608 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002388 :DIS : CHARGE DISTANCE ( 0.0008608 for atom 1 spin 1) 0.0005498 :BIG check (qbig,qrms,qtot) 0.287D-03 0.447D-03 0.550D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77566 DISTAN 0.659D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.528D-02 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Block 1 0.320D+01 :INFO : Block 2 0.635D+00 :INFO : Block 3 0.154D+01 :INFO : Dynamic rescale 0.508D+01 :INFO : Number of Memory Steps 8 Skipping 27 :INFO : Reduction 0.9990 Expected 0.1051 Next 0.1052 All 0.9987 :INFO : Bounds 0.520D-01 0.200D+00 0.951D+00 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 5.076 RED 0.999 PRED 0.105 NEXT 0.105 :INFO : DMIXM and Projections 0.520D-01 0.105D+00 :DIRP : |BROYD|= 0.401D-05 |PRATT|= 0.880D-04 ANGLE= 99.2 DEGREES :DIRB : |BROYD|= 0.704D-05 |PRATT|= 0.530D-03 ANGLE= 111.1 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6174046 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481277 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431700 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.621388 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.384 0.000 0.000 367.384 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.384 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.384000000 partial forces ------- FeSe.scf0 -------- --------- :ITE051: 51. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31465E+00 :EFG001: EFG = 0.46542 *10**21 V / m**2 V20 TOT/SRF= 0.40306 -0.05027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23271 0.00000 0.00000 -0.23271 0.00000 0.00000 0.00000 -0.23271 0.00000 0.00000 -0.23271 0.00000 0.00000 0.00000 0.46542 0.00000 0.00000 0.46542 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.44744 *10**21 V / m**2 V20 TOT/SRF= -3.85159 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22372 0.00000 0.00000 2.22372 0.00000 0.00000 0.00000 2.22372 0.00000 0.00000 2.22372 0.00000 0.00000 0.00000 -4.44744 0.00000 0.00000 -4.44744 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.494 0.000 0.000 1791.494 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487578E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487578E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458805E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458805E-03 :DEN : DENSITY INTEGRALS = -6223.854508 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65684 0.65103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42518 -0.65684 -0.76834 v5,v5c,v5x 0.17190 0.65103 -0.47913 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07544 0.75326 -0.67782 v5,v5c,v5x 0.07544 0.75326 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5697485 -3.5697485 -3.5612758 -3.5612758 -3.5578366 :EIG00006: -3.5559560 -3.1243901 -3.1243297 -3.1238812 -3.1238603 :EIG00011: -3.1233792 -3.1233792 -3.1233316 -3.1233316 -3.1226413 :EIG00016: -3.1225980 -0.6613290 -0.5701220 -0.0390797 0.0789197 :EIG00021: 0.0953476 0.0953476 0.1520848 0.1592406 0.1592406 :EIG00026: 0.2850981 0.2876136 0.3301681 0.3453208 0.3453208 :EIG00031: 0.3792013 0.4271548 0.5277060 0.5277060 0.5880330 :EIG00036: 0.7362928 0.7982669 0.8922890 0.8922890 0.9149761 :EIG00041: 1.2863270 1.3448084 1.3572866 1.3694791 1.3755117 :EIG00046: 1.3795832 1.3795832 1.4297887 1.4671913 1.4671913 :EIG00051: 1.5864157 1.5864157 1.6773863 1.7093977 1.8899883 :EIG00056: 1.9656897 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082518 0.146830 2.00000000 :BAN00023: 23 0.100980 0.159373 2.00000000 :BAN00024: 24 0.121748 0.179427 2.00000000 :BAN00025: 25 0.157434 0.241480 2.00000000 :BAN00026: 26 0.202681 0.288930 2.00000000 :BAN00027: 27 0.223617 0.300749 2.00000000 :BAN00028: 28 0.225819 0.330168 1.99972208 :BAN00029: 29 0.269711 0.359193 1.92598219 :BAN00030: 30 0.269711 0.359193 1.85913673 :BAN00031: 31 0.307076 0.454230 0.11860456 :BAN00032: 32 0.307341 0.455440 0.09655445 :BAN00033: 33 0.393605 0.527706 0.00000000 :BAN00034: 34 0.393605 0.527706 0.00000000 :BAN00035: 35 0.588033 0.851725 0.00000000 :BAN00036: 36 0.695112 0.862220 0.00000000 :BAN00037: 37 0.771391 0.970770 0.00000000 Energy to separate low and high energystates: -0.08908 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83002 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049855 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1837 0.0345 2.1280 4.3101 0.0000 1.3846 1.2367 1.2380 2.3244 0.0000 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: 0.0621 -0.6220 6.0474 -3.5330 0.0562 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3907 0.1032 6.1275 0.2522 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.537818 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643313 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183410.0436 0.0108 0.7441 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0779 2.1688 0.0995 0.0618 0.2131 0.0105 0.2521 :VZZ002: EFG INSIDE SPHERE 2 = -4.468153 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.175092642 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5883483664 = 26.1975296425 sum_i Sigma_oo(i)*n(i)/2= 82.000731623 *n/2= 81.9972927165 :EORB -0.648102922324 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460467421 Ry :2S 001: 2S -59.385152375 Ry :2PP001: 2P* -51.087278455 Ry :2P 001: 2P -50.169863477 Ry :3S 001: 3S -6.056022519 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.111 0.000 0.000 -1424.111 :1S 002: 1S -918.028460174 Ry :2S 002: 2S -117.294120910 Ry :2PP002: 2P* -105.141721071 Ry :2P 002: 2P -102.072338884 Ry :3S 002: 3S -14.906830785 Ry :3PP002: 3P* -10.751528472 Ry :3P 002: 3P -10.319967154 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801844 0.000000 14883.074810 14888.876654 :RTO002: 2 54.278958 0.000000 39112.313360 39166.592318 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136220 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0489221 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429155 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6174046 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481277 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431700 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008613 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002392 :DIS : CHARGE DISTANCE ( 0.0008613 for atom 1 spin 1) 0.0005503 :BIG check (qbig,qrms,qtot) 0.287D-03 0.447D-03 0.550D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77566 DISTAN 0.660D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.529D-02 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Block 1 0.321D+01 :INFO : Block 2 0.639D+00 :INFO : Block 3 0.149D+01 :INFO : Dynamic rescale 0.508D+01 :INFO : Number of Memory Steps 8 Skipping 28 :INFO : Reduction 1.0007 Expected 0.1052 Next 0.0788 All 1.0007 :INFO : Bounds 0.520D-01 0.200D+00 0.127D+01 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 5.080 RED 1.001 PRED 0.105 NEXT 0.079 :INFO : DMIXM and Projections 0.520D-01 0.788D-01 :DIRP : |BROYD|= 0.295D-03 |PRATT|= 0.881D-04 ANGLE= 100.3 DEGREES :DIRB : |BROYD|= 0.525D-03 |PRATT|= 0.530D-03 ANGLE= 108.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6174312 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481229 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431615 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.621388 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.383 0.000 0.000 367.383 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.383 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.383000000 partial forces ------- FeSe.scf0 -------- --------- :ITE052: 52. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31466E+00 :EFG001: EFG = 0.47101 *10**21 V / m**2 V20 TOT/SRF= 0.40791 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23551 0.00000 0.00000 -0.23551 0.00000 0.00000 0.00000 -0.23551 0.00000 0.00000 -0.23551 0.00000 0.00000 0.00000 0.47101 0.00000 0.00000 0.47101 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 Se VCOUL-ZERO = 0.12972E+00 :EFG002: EFG = -4.44649 *10**21 V / m**2 V20 TOT/SRF= -3.85078 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22325 0.00000 0.00000 2.22325 0.00000 0.00000 0.00000 2.22325 0.00000 0.00000 2.22325 0.00000 0.00000 0.00000 -4.44649 0.00000 0.00000 -4.44649 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.285 0.000 0.000 1791.285 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487778E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487778E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459138E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459138E-03 :DEN : DENSITY INTEGRALS = -6223.854225 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65683 0.65103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42517 -0.65683 -0.76834 v5,v5c,v5x 0.17189 0.65103 -0.47914 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07544 0.75326 -0.67782 v5,v5c,v5x 0.07544 0.75326 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5697401 -3.5697401 -3.5612674 -3.5612674 -3.5578512 :EIG00006: -3.5559705 -3.1243936 -3.1243332 -3.1238846 -3.1238637 :EIG00011: -3.1233828 -3.1233828 -3.1233352 -3.1233352 -3.1226450 :EIG00016: -3.1226018 -0.6613277 -0.5701211 -0.0390781 0.0789275 :EIG00021: 0.0953466 0.0953466 0.1520961 0.1592409 0.1592409 :EIG00026: 0.2850900 0.2876062 0.3301795 0.3453184 0.3453184 :EIG00031: 0.3792127 0.4271561 0.5277036 0.5277036 0.5880372 :EIG00036: 0.7363005 0.7982634 0.8922929 0.8922929 0.9149725 :EIG00041: 1.2863253 1.3448055 1.3572858 1.3694783 1.3755140 :EIG00046: 1.3795876 1.3795876 1.4297883 1.4671909 1.4671909 :EIG00051: 1.5864158 1.5864158 1.6774000 1.7093998 1.8899992 :EIG00056: 1.9656918 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082517 0.146832 2.00000000 :BAN00023: 23 0.100985 0.159384 2.00000000 :BAN00024: 24 0.121750 0.179428 2.00000000 :BAN00025: 25 0.157434 0.241487 2.00000000 :BAN00026: 26 0.202681 0.288922 2.00000000 :BAN00027: 27 0.223624 0.300742 2.00000000 :BAN00028: 28 0.225819 0.330180 1.99968800 :BAN00029: 29 0.269709 0.359191 1.92599937 :BAN00030: 30 0.269709 0.359191 1.85914685 :BAN00031: 31 0.307073 0.454230 0.11861309 :BAN00032: 32 0.307338 0.455440 0.09655269 :BAN00033: 33 0.393606 0.527704 0.00000000 :BAN00034: 34 0.393606 0.527704 0.00000000 :BAN00035: 35 0.588037 0.851726 0.00000000 :BAN00036: 36 0.695115 0.862222 0.00000000 :BAN00037: 37 0.771391 0.970772 0.00000000 Energy to separate low and high energystates: -0.08908 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83002 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049852 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1837 0.0345 2.1280 4.3100 0.0000 1.3846 1.2366 1.2380 2.3244 0.0000 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: 0.0621 -0.6220 6.0474 -3.5330 0.0562 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3907 0.1032 6.1275 0.2522 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.531165 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643318 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183410.0436 0.0108 0.7441 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0779 2.1688 0.0995 0.0618 0.2131 0.0105 0.2521 :VZZ002: EFG INSIDE SPHERE 2 = -4.468250 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.175116373 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5883483664 = 26.1975296425 sum_i Sigma_oo(i)*n(i)/2= 82.000731623 *n/2= 81.9972927165 :EORB -0.648102922324 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460480859 Ry :2S 001: 2S -59.385158290 Ry :2PP001: 2P* -51.087285338 Ry :2P 001: 2P -50.169870275 Ry :3S 001: 3S -6.056022014 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.988 0.000 0.000 -1423.988 :1S 002: 1S -918.028460490 Ry :2S 002: 2S -117.294123804 Ry :2PP002: 2P* -105.141723593 Ry :2P 002: 2P -102.072341458 Ry :3S 002: 3S -14.906834519 Ry :3PP002: 3P* -10.751532150 Ry :3P 002: 3P -10.319970814 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801815 0.000000 14883.072970 14888.874785 :RTO002: 2 54.278949 0.000000 39112.315194 39166.594143 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136184 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0489187 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429207 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6174312 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481229 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431615 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008694 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002292 :DIS : CHARGE DISTANCE ( 0.0008694 for atom 1 spin 1) 0.0005493 :BIG check (qbig,qrms,qtot) 0.290D-03 0.450D-03 0.549D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77560 DISTAN 0.694D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.540D-02 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Block 1 0.322D+01 :INFO : Block 2 0.642D+00 :INFO : Block 3 0.145D+01 :INFO : Dynamic rescale 0.508D+01 :INFO : Number of Memory Steps 8 Skipping 29 :INFO : Reduction 1.0368 Expected 0.0788 Next 0.1020 All 1.0230 :INFO : Bounds 0.508D-01 0.200D+00 0.980D+00 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 5.077 RED 1.037 PRED 0.079 NEXT 0.102 :INFO : DMIXM and Projections 0.508D-01 0.102D+00 :DIRP : |BROYD|= 0.170D-03 |PRATT|= 0.904D-04 ANGLE= 87.7 DEGREES :DIRB : |BROYD|= 0.483D-03 |PRATT|= 0.530D-03 ANGLE= 98.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6174545 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481218 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431509 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.621389 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.297 0.000 0.000 367.297 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.297 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.297000000 partial forces ------- FeSe.scf0 -------- --------- :ITE053: 53. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31466E+00 :EFG001: EFG = 0.47127 *10**21 V / m**2 V20 TOT/SRF= 0.40814 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23564 0.00000 0.00000 -0.23564 0.00000 0.00000 0.00000 -0.23564 0.00000 0.00000 -0.23564 0.00000 0.00000 0.00000 0.47127 0.00000 0.00000 0.47127 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.44736 *10**21 V / m**2 V20 TOT/SRF= -3.85152 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22368 0.00000 0.00000 2.22368 0.00000 0.00000 0.00000 2.22368 0.00000 0.00000 2.22368 0.00000 0.00000 0.00000 -4.44736 0.00000 0.00000 -4.44736 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.401 0.000 0.000 1791.401 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488061E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488061E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459475E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459475E-03 :DEN : DENSITY INTEGRALS = -6223.853355 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65682 0.65103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42517 -0.65682 -0.76834 v5,v5c,v5x 0.17189 0.65103 -0.47914 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07544 0.75327 -0.67783 v5,v5c,v5x 0.07544 0.75327 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5697530 -3.5697530 -3.5612804 -3.5612804 -3.5578653 :EIG00006: -3.5559847 -3.1243957 -3.1243354 -3.1238867 -3.1238658 :EIG00011: -3.1233847 -3.1233847 -3.1233371 -3.1233371 -3.1226468 :EIG00016: -3.1226035 -0.6613294 -0.5701233 -0.0390794 0.0789240 :EIG00021: 0.0953407 0.0953407 0.1520885 0.1592373 0.1592373 :EIG00026: 0.2850798 0.2875968 0.3301699 0.3453095 0.3453095 :EIG00031: 0.3792012 0.4271537 0.5276964 0.5276964 0.5880374 :EIG00036: 0.7362976 0.7982595 0.8922925 0.8922925 0.9149702 :EIG00041: 1.2863225 1.3448024 1.3572838 1.3694746 1.3755139 :EIG00046: 1.3795880 1.3795880 1.4297869 1.4671884 1.4671884 :EIG00051: 1.5864132 1.5864132 1.6774041 1.7093994 1.8900025 :EIG00056: 1.9656874 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082511 0.146829 2.00000000 :BAN00023: 23 0.100981 0.159376 2.00000000 :BAN00024: 24 0.121745 0.179424 2.00000000 :BAN00025: 25 0.157430 0.241478 2.00000000 :BAN00026: 26 0.202673 0.288911 2.00000000 :BAN00027: 27 0.223618 0.300734 2.00000000 :BAN00028: 28 0.225813 0.330170 1.99969149 :BAN00029: 29 0.269699 0.359183 1.92599582 :BAN00030: 30 0.269699 0.359183 1.85915367 :BAN00031: 31 0.307062 0.454224 0.11861085 :BAN00032: 32 0.307327 0.455434 0.09654817 :BAN00033: 33 0.393595 0.527696 0.00000000 :BAN00034: 34 0.393595 0.527696 0.00000000 :BAN00035: 35 0.588037 0.851725 0.00000000 :BAN00036: 36 0.695112 0.862220 0.00000000 :BAN00037: 37 0.771388 0.970769 0.00000000 Energy to separate low and high energystates: -0.08908 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83001 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049896 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1837 0.0345 2.1280 4.3100 0.0000 1.3846 1.2366 1.2380 2.3245 0.0000 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: 0.0621 -0.6220 6.0474 -3.5330 0.0562 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3907 0.1032 6.1276 0.2522 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.530688 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643305 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183410.0436 0.0108 0.7441 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0779 2.1688 0.0995 0.0618 0.2131 0.0105 0.2521 :VZZ002: EFG INSIDE SPHERE 2 = -4.467867 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.175468064 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5883483664 = 26.1975296425 sum_i Sigma_oo(i)*n(i)/2= 82.000731623 *n/2= 81.9972927165 :EORB -0.648102922324 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460507458 Ry :2S 001: 2S -59.385183611 Ry :2PP001: 2P* -51.087310985 Ry :2P 001: 2P -50.169895890 Ry :3S 001: 3S -6.056036288 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.079 0.000 0.000 -1424.079 :1S 002: 1S -918.028455757 Ry :2S 002: 2S -117.294120405 Ry :2PP002: 2P* -105.141719870 Ry :2P 002: 2P -102.072337779 Ry :3S 002: 3S -14.906836472 Ry :3PP002: 3P* -10.751534104 Ry :3P 002: 3P -10.319972866 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801784 0.000000 14883.073030 14888.874814 :RTO002: 2 54.278987 0.000000 39112.314729 39166.593716 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6135571 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0489627 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429074 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6174545 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481218 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431509 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009461 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002316 :DIS : CHARGE DISTANCE ( 0.0009461 for atom 1 spin 1) 0.0005888 :BIG check (qbig,qrms,qtot) 0.315D-03 0.487D-03 0.589D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77557 DISTAN 0.705D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.575D-02 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Block 1 0.341D+01 :INFO : Block 2 0.634D+00 :INFO : Block 3 0.154D+01 :INFO : Dynamic rescale 0.543D+01 :INFO : Number of Memory Steps 8 Skipping 30 :INFO : Reduction 1.0400 Expected 0.1020 Next 0.6473 All 1.0620 :INFO : Bounds 0.479D-01 0.200D+00 0.154D+00 0.479D-01 :DIRM : MEMORY 8/8 RESCALE 5.425 RED 1.040 PRED 0.102 NEXT 0.647 :INFO : DMIXM and Projections 0.479D-01 0.647D+00 :DIRP : |BROYD|= 0.146D-02 |PRATT|= 0.924D-04 ANGLE= 72.5 DEGREES :DIRB : |BROYD|= 0.309D-02 |PRATT|= 0.531D-03 ANGLE= 54.1 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6171846 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481343 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432734 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.621398 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.322 0.000 0.000 367.322 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.322 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.322000000 partial forces ------- FeSe.scf0 -------- --------- :ITE054: 54. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31461E+00 :EFG001: EFG = 0.44951 *10**21 V / m**2 V20 TOT/SRF= 0.38929 -0.05037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22475 0.00000 0.00000 -0.22475 0.00000 0.00000 0.00000 -0.22475 0.00000 0.00000 -0.22475 0.00000 0.00000 0.00000 0.44951 0.00000 0.00000 0.44951 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.44314 *10**21 V / m**2 V20 TOT/SRF= -3.84788 0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22157 0.00000 0.00000 2.22157 0.00000 0.00000 0.00000 2.22157 0.00000 0.00000 2.22157 0.00000 0.00000 0.00000 -4.44314 0.00000 0.00000 -4.44314 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.355 0.000 0.000 1790.355 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486890E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486890E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4456683E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4456683E-03 :DEN : DENSITY INTEGRALS = -6223.863217 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65688 0.65104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42520 -0.65688 -0.76832 v5,v5c,v5x 0.17192 0.65104 -0.47911 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07543 0.75323 -0.67779 v5,v5c,v5x 0.07543 0.75323 -0.67779 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5696501 -3.5696501 -3.5611763 -3.5611763 -3.5576803 :EIG00006: -3.5557994 -3.1243641 -3.1243037 -3.1238554 -3.1238345 :EIG00011: -3.1233543 -3.1233543 -3.1233067 -3.1233067 -3.1226169 :EIG00016: -3.1225736 -0.6613133 -0.5701011 -0.0390658 0.0789465 :EIG00021: 0.0954030 0.0954030 0.1521334 0.1592730 0.1592730 :EIG00026: 0.2852041 0.2877088 0.3302392 0.3454049 0.3454049 :EIG00031: 0.3792786 0.4271730 0.5277711 0.5277711 0.5880315 :EIG00036: 0.7363171 0.7983052 0.8922886 0.8922886 0.9149986 :EIG00041: 1.2863514 1.3448283 1.3573050 1.3695021 1.3755107 :EIG00046: 1.3795786 1.3795786 1.4297955 1.4672070 1.4672070 :EIG00051: 1.5864345 1.5864345 1.6773511 1.7094074 1.8899639 :EIG00056: 1.9657178 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082570 0.146858 2.00000000 :BAN00023: 23 0.101011 0.159423 2.00000000 :BAN00024: 24 0.121793 0.179466 2.00000000 :BAN00025: 25 0.157465 0.241548 2.00000000 :BAN00026: 26 0.202757 0.289038 2.00000000 :BAN00027: 27 0.223662 0.300830 2.00000000 :BAN00028: 28 0.225881 0.330239 1.99973712 :BAN00029: 29 0.269804 0.359270 1.92598344 :BAN00030: 30 0.269804 0.359270 1.85906876 :BAN00031: 31 0.307181 0.454291 0.11861354 :BAN00032: 32 0.307446 0.455500 0.09659714 :BAN00033: 33 0.393698 0.527771 0.00000000 :BAN00034: 34 0.393698 0.527771 0.00000000 :BAN00035: 35 0.588032 0.851740 0.00000000 :BAN00036: 36 0.695139 0.862232 0.00000000 :BAN00037: 37 0.771413 0.970789 0.00000000 Energy to separate low and high energystates: -0.08907 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83009 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049446 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1832 0.0345 2.1280 4.3101 0.0000 1.3844 1.2368 1.2381 2.3239 0.0000 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: 0.0621 -0.6220 6.0474 -3.5329 0.0561 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3907 0.1033 6.1271 0.2522 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.555611 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643435 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3003 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0779 2.1689 0.0995 0.0618 0.2132 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.471070 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171823725 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5883483664 = 26.1975296425 sum_i Sigma_oo(i)*n(i)/2= 82.000731623 *n/2= 81.9972927165 :EORB -0.648102922324 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460197813 Ry :2S 001: 2S -59.384912548 Ry :2PP001: 2P* -51.087033271 Ry :2P 001: 2P -50.169618797 Ry :3S 001: 3S -6.055896481 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.290 0.000 0.000 -1423.290 :1S 002: 1S -918.028486185 Ry :2S 002: 2S -117.294135089 Ry :2PP002: 2P* -105.141737929 Ry :2P 002: 2P -102.072355369 Ry :3S 002: 3S -14.906805353 Ry :3PP002: 3P* -10.751503106 Ry :3P 002: 3P -10.319941104 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.802108 0.000000 14883.076243 14888.878351 :RTO002: 2 54.278464 0.000000 39112.311544 39166.590008 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141947 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485131 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430381 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6171846 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481343 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432734 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003717 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002349 :DIS : CHARGE DISTANCE ( 0.0003717 for atom 1 spin 1) 0.0003033 :BIG check (qbig,qrms,qtot) 0.124D-03 0.220D-03 0.303D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77580 DISTAN 0.685D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.317D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.331D+01 :INFO : Block 2 0.638D+00 :INFO : Block 3 0.149D+01 :INFO : Dynamic rescale 0.524D+01 :INFO : Number of Memory Steps 8 Skipping 31 :INFO : Reduction 0.7902 Expected 0.6473 Next 0.8093 All 0.5674 :INFO : Bounds 0.844D-01 0.200D+00 0.124D+00 0.844D-01 :DIRM : MEMORY 8/8 RESCALE 5.239 RED 0.790 PRED 0.647 NEXT 0.809 :INFO : DMIXM and Projections 0.844D-01 0.809D+00 :DIRP : |BROYD|= 0.696D-03 |PRATT|= 0.153D-03 ANGLE= 33.2 DEGREES :DIRB : |BROYD|= 0.177D-02 |PRATT|= 0.530D-03 ANGLE= 38.2 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6171871 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481831 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432234 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.621297 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.065 0.000 0.000 367.065 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.065 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.065000000 partial forces ------- FeSe.scf0 -------- --------- :ITE055: 55. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31463E+00 :EFG001: EFG = 0.45224 *10**21 V / m**2 V20 TOT/SRF= 0.39165 -0.05033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22612 0.00000 0.00000 -0.22612 0.00000 0.00000 0.00000 -0.22612 0.00000 0.00000 -0.22612 0.00000 0.00000 0.00000 0.45224 0.00000 0.00000 0.45224 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 Se VCOUL-ZERO = 0.12972E+00 :EFG002: EFG = -4.44394 *10**21 V / m**2 V20 TOT/SRF= -3.84856 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22197 0.00000 0.00000 2.22197 0.00000 0.00000 0.00000 2.22197 0.00000 0.00000 2.22197 0.00000 0.00000 0.00000 -4.44394 0.00000 0.00000 -4.44394 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.352 0.000 0.000 1790.352 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487586E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487586E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458008E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458008E-03 :DEN : DENSITY INTEGRALS = -6223.863517 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65683 0.65102 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42515 -0.65683 -0.76833 v5,v5c,v5x 0.17189 0.65102 -0.47912 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07542 0.75323 -0.67781 v5,v5c,v5x 0.07542 0.75323 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5696197 -3.5696197 -3.5611458 -3.5611458 -3.5576603 :EIG00006: -3.5557793 -3.1243795 -3.1243190 -3.1238706 -3.1238497 :EIG00011: -3.1233694 -3.1233694 -3.1233218 -3.1233218 -3.1226319 :EIG00016: -3.1225886 -0.6613211 -0.5701118 -0.0390631 0.0789648 :EIG00021: 0.0954125 0.0954125 0.1521636 0.1592730 0.1592730 :EIG00026: 0.2852232 0.2877221 0.3302732 0.3454218 0.3454218 :EIG00031: 0.3793090 0.4271690 0.5277713 0.5277713 0.5880347 :EIG00036: 0.7363327 0.7983079 0.8922930 0.8922930 0.9149966 :EIG00041: 1.2863467 1.3448219 1.3572973 1.3694936 1.3755132 :EIG00046: 1.3795897 1.3795897 1.4297890 1.4671988 1.4671988 :EIG00051: 1.5864275 1.5864275 1.6773713 1.7094139 1.8899772 :EIG00056: 1.9657193 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082577 0.146860 2.00000000 :BAN00023: 23 0.101023 0.159453 2.00000000 :BAN00024: 24 0.121804 0.179470 2.00000000 :BAN00025: 25 0.157466 0.241575 2.00000000 :BAN00026: 26 0.202779 0.289058 2.00000000 :BAN00027: 27 0.223685 0.300840 2.00000000 :BAN00028: 28 0.225902 0.330273 1.99969026 :BAN00029: 29 0.269829 0.359286 1.92600597 :BAN00030: 30 0.269829 0.359286 1.85905758 :BAN00031: 31 0.307204 0.454298 0.11863538 :BAN00032: 32 0.307470 0.455507 0.09661080 :BAN00033: 33 0.393719 0.527771 0.00000000 :BAN00034: 34 0.393719 0.527771 0.00000000 :BAN00035: 35 0.588035 0.851743 0.00000000 :BAN00036: 36 0.695146 0.862233 0.00000000 :BAN00037: 37 0.771413 0.970793 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83011 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049260 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1830 0.0345 2.1280 4.3101 0.0000 1.3833 1.2363 1.2383 2.3252 0.0000 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: 0.0621 -0.6220 6.0474 -3.5329 0.0561 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3908 0.1032 6.1269 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.549362 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643742 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0436 0.0108 0.7442 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0780 2.1693 0.0996 0.0618 0.2132 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.455115 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170482164 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5483215113 = 26.1918855986 sum_i Sigma_oo(i)*n(i)/2= 81.9664177336 *n/2= 82.0522743427 :EORB -0.66206891271 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460217077 Ry :2S 001: 2S -59.384909734 Ry :2PP001: 2P* -51.087033430 Ry :2P 001: 2P -50.169618691 Ry :3S 001: 3S -6.055869719 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.339 0.000 0.000 -1423.339 :1S 002: 1S -918.028467801 Ry :2S 002: 2S -117.294125682 Ry :2PP002: 2P* -105.141726666 Ry :2P 002: 2P -102.072344362 Ry :3S 002: 3S -14.906820549 Ry :3PP002: 3P* -10.751518257 Ry :3P 002: 3P -10.319956673 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801698 0.000000 14883.075351 14888.877049 :RTO002: 2 54.279896 0.000000 39112.310164 39166.590060 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139529 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483270 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433451 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6171871 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481831 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432234 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004587 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001089 :DIS : CHARGE DISTANCE ( 0.0004587 for atom 1 spin 1) 0.0002838 :BIG check (qbig,qrms,qtot) 0.153D-03 0.236D-03 0.284D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77564 DISTAN 0.467D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.219D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.323D+01 :INFO : Block 2 0.640D+00 :INFO : Block 3 0.147D+01 :INFO : Dynamic rescale 0.509D+01 :INFO : Number of Memory Steps 8 Skipping 32 :INFO : Reduction 0.6857 Expected 0.8093 Next 0.6578 All 0.6894 :INFO : Bounds 0.122D+00 0.200D+00 0.152D+00 0.122D+00 :DIRM : MEMORY 8/8 RESCALE 5.091 RED 0.686 PRED 0.809 NEXT 0.658 :INFO : DMIXM and Projections 0.122D+00 0.658D+00 :DIRP : |BROYD|= 0.437D-03 |PRATT|= 0.147D-03 ANGLE= 29.4 DEGREES :DIRB : |BROYD|= 0.109D-02 |PRATT|= 0.529D-03 ANGLE= 32.7 DEGREES MSEC1 MIXING SCHEME WITH 0.122 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6171210 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481774 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432621 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.634182 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.013 0.000 0.000 367.013 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.013 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.013000000 partial forces ------- FeSe.scf0 -------- --------- :ITE056: 56. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31461E+00 :EFG001: EFG = 0.45737 *10**21 V / m**2 V20 TOT/SRF= 0.39609 -0.05033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22868 0.00000 0.00000 -0.22868 0.00000 0.00000 0.00000 -0.22868 0.00000 0.00000 -0.22868 0.00000 0.00000 0.00000 0.45737 0.00000 0.00000 0.45737 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.43919 *10**21 V / m**2 V20 TOT/SRF= -3.84446 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21960 0.00000 0.00000 2.21960 0.00000 0.00000 0.00000 2.21960 0.00000 0.00000 2.21960 0.00000 0.00000 0.00000 -4.43919 0.00000 0.00000 -4.43919 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.981 0.000 0.000 1789.981 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487597E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487597E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457751E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457751E-03 :DEN : DENSITY INTEGRALS = -6223.866729 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65682 0.65103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42515 -0.65682 -0.76832 v5,v5c,v5x 0.17190 0.65103 -0.47913 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07542 0.75323 -0.67781 v5,v5c,v5x 0.07542 0.75323 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695776 -3.5695776 -3.5611034 -3.5611034 -3.5576395 :EIG00006: -3.5557584 -3.1243573 -3.1242969 -3.1238484 -3.1238275 :EIG00011: -3.1233486 -3.1233486 -3.1233010 -3.1233010 -3.1226115 :EIG00016: -3.1225683 -0.6613117 -0.5701001 -0.0390563 0.0789828 :EIG00021: 0.0954260 0.0954260 0.1521923 0.1592840 0.1592840 :EIG00026: 0.2852397 0.2877388 0.3303103 0.3454412 0.3454412 :EIG00031: 0.3793490 0.4271818 0.5277907 0.5277907 0.5880398 :EIG00036: 0.7363495 0.7983141 0.8922983 0.8922983 0.9149984 :EIG00041: 1.2863561 1.3448269 1.3573040 1.3695029 1.3755164 :EIG00046: 1.3795895 1.3795895 1.4297906 1.4672071 1.4672071 :EIG00051: 1.5864384 1.5864384 1.6773792 1.7094189 1.8899849 :EIG00056: 1.9657324 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082590 0.146873 2.00000000 :BAN00023: 23 0.101041 0.159481 2.00000000 :BAN00024: 24 0.121819 0.179482 2.00000000 :BAN00025: 25 0.157477 0.241602 2.00000000 :BAN00026: 26 0.202800 0.289074 2.00000000 :BAN00027: 27 0.223705 0.300856 2.00000000 :BAN00028: 28 0.225916 0.330310 1.99964056 :BAN00029: 29 0.269850 0.359304 1.92603369 :BAN00030: 30 0.269850 0.359304 1.85906122 :BAN00031: 31 0.307228 0.454318 0.11864691 :BAN00032: 32 0.307493 0.455527 0.09661762 :BAN00033: 33 0.393747 0.527791 0.00000000 :BAN00034: 34 0.393747 0.527791 0.00000000 :BAN00035: 35 0.588040 0.851748 0.00000000 :BAN00036: 36 0.695158 0.862242 0.00000000 :BAN00037: 37 0.771424 0.970804 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83014 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049173 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1829 0.0345 2.1280 4.3101 0.0000 1.3833 1.2362 1.2382 2.3252 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3908 0.1033 6.1268 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.543398 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643751 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0436 0.0108 0.7442 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0780 2.1693 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.455938 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169183399 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5483215113 = 26.1918855986 sum_i Sigma_oo(i)*n(i)/2= 81.9664177336 *n/2= 82.0522743427 :EORB -0.66206891271 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460180068 Ry :2S 001: 2S -59.384854452 Ry :2PP001: 2P* -51.086979966 Ry :2P 001: 2P -50.169565076 Ry :3S 001: 3S -6.055831966 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.023 0.000 0.000 -1423.023 :1S 002: 1S -918.028442848 Ry :2S 002: 2S -117.294106045 Ry :2PP002: 2P* -105.141706444 Ry :2P 002: 2P -102.072324222 Ry :3S 002: 3S -14.906798833 Ry :3PP002: 3P* -10.751496531 Ry :3P 002: 3P -10.319934885 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801832 0.000000 14883.073229 14888.875061 :RTO002: 2 54.279597 0.000000 39112.312217 39166.591814 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141108 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482398 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433533 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6171210 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481774 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432621 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002737 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000815 :DIS : CHARGE DISTANCE ( 0.0002737 for atom 1 spin 1) 0.0001776 :BIG check (qbig,qrms,qtot) 0.912D-04 0.143D-03 0.178D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77564 DISTAN 0.289D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.126D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.313D+01 :INFO : Block 2 0.646D+00 :INFO : Block 3 0.141D+01 :INFO : Dynamic rescale 0.490D+01 :INFO : Number of Memory Steps 8 Skipping 33 :INFO : Reduction 0.5995 Expected 0.6578 Next 0.6198 All 0.5817 :INFO : Bounds 0.210D+00 0.200D+00 0.161D+00 0.161D+00 :DIRM : MEMORY 8/8 RESCALE 4.903 RED 0.600 PRED 0.658 NEXT 0.620 :INFO : DMIXM and Projections 0.161D+00 0.620D+00 :DIRP : |BROYD|= 0.491D-03 |PRATT|= 0.116D-03 ANGLE= 25.8 DEGREES :DIRB : |BROYD|= 0.144D-02 |PRATT|= 0.405D-03 ANGLE= 26.4 DEGREES MSEC1 MIXING SCHEME WITH 0.161 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170011 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481862 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433132 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.634163 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.958 0.000 0.000 366.958 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.958 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.958000000 partial forces ------- FeSe.scf0 -------- --------- :ITE057: 57. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31458E+00 :EFG001: EFG = 0.46368 *10**21 V / m**2 V20 TOT/SRF= 0.40156 -0.05034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23184 0.00000 0.00000 -0.23184 0.00000 0.00000 0.00000 -0.23184 0.00000 0.00000 -0.23184 0.00000 0.00000 0.00000 0.46368 0.00000 0.00000 0.46368 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 Se VCOUL-ZERO = 0.12974E+00 :EFG002: EFG = -4.43136 *10**21 V / m**2 V20 TOT/SRF= -3.83767 0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21568 0.00000 0.00000 2.21568 0.00000 0.00000 0.00000 2.21568 0.00000 0.00000 2.21568 0.00000 0.00000 0.00000 -4.43136 0.00000 0.00000 -4.43136 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.204 0.000 0.000 1790.204 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487705E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487705E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457775E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457775E-03 :DEN : DENSITY INTEGRALS = -6223.870148 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65683 0.65107 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42515 -0.65683 -0.76832 v5,v5c,v5x 0.17192 0.65107 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67781 v5,v5c,v5x 0.07541 0.75323 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695461 -3.5695461 -3.5610715 -3.5610715 -3.5576323 :EIG00006: -3.5557512 -3.1243135 -3.1242531 -3.1238045 -3.1237836 :EIG00011: -3.1233072 -3.1233072 -3.1232596 -3.1232596 -3.1225709 :EIG00016: -3.1225277 -0.6613022 -0.5700874 -0.0390506 0.0789948 :EIG00021: 0.0954332 0.0954332 0.1522114 0.1592923 0.1592923 :EIG00026: 0.2852466 0.2877489 0.3303376 0.3454522 0.3454522 :EIG00031: 0.3793796 0.4271989 0.5278084 0.5278084 0.5880433 :EIG00036: 0.7363606 0.7983175 0.8923023 0.8923023 0.9149993 :EIG00041: 1.2863685 1.3448332 1.3573101 1.3695122 1.3755195 :EIG00046: 1.3795826 1.3795826 1.4297901 1.4672177 1.4672177 :EIG00051: 1.5864527 1.5864527 1.6773901 1.7094221 1.8899945 :EIG00056: 1.9657427 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082598 0.146884 2.00000000 :BAN00023: 23 0.101055 0.159500 2.00000000 :BAN00024: 24 0.121829 0.179489 2.00000000 :BAN00025: 25 0.157485 0.241619 2.00000000 :BAN00026: 26 0.202811 0.289081 2.00000000 :BAN00027: 27 0.223716 0.300868 2.00000000 :BAN00028: 28 0.225919 0.330338 1.99959417 :BAN00029: 29 0.269860 0.359313 1.92605853 :BAN00030: 30 0.269860 0.359313 1.85907769 :BAN00031: 31 0.307240 0.454335 0.11865157 :BAN00032: 32 0.307505 0.455544 0.09661804 :BAN00033: 33 0.393767 0.527808 0.00000000 :BAN00034: 34 0.393767 0.527808 0.00000000 :BAN00035: 35 0.588043 0.851751 0.00000000 :BAN00036: 36 0.695168 0.862252 0.00000000 :BAN00037: 37 0.771434 0.970814 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83016 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049158 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1829 0.0345 2.1280 4.3101 0.0000 1.3834 1.2361 1.2381 2.3252 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3908 0.1033 6.1267 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.536382 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643714 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0436 0.0108 0.7442 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3003 -0.5912 0.0145 -0.6868 9.9819 -3.1234 0.0002 -2.7291 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: 0.1028 0.0780 2.1692 0.0996 0.0618 0.2133 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.456278 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167743231 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5483215113 = 26.1918855986 sum_i Sigma_oo(i)*n(i)/2= 81.9664177336 *n/2= 82.0522743427 :EORB -0.66206891271 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460223113 Ry :2S 001: 2S -59.384844399 Ry :2PP001: 2P* -51.086976349 Ry :2P 001: 2P -50.169560895 Ry :3S 001: 3S -6.055805942 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.991 0.000 0.000 -1422.991 :1S 002: 1S -918.028369119 Ry :2S 002: 2S -117.294046666 Ry :2PP002: 2P* -105.141644893 Ry :2P 002: 2P -102.072262976 Ry :3S 002: 3S -14.906755359 Ry :3PP002: 3P* -10.751453116 Ry :3P 002: 3P -10.319891753 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.802041 0.000000 14883.071910 14888.873951 :RTO002: 2 54.279205 0.000000 39112.313135 39166.592340 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142159 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482243 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433162 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170011 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481862 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433132 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001303 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000132 :DIS : CHARGE DISTANCE ( 0.0001303 for atom 1 spin 1) 0.0000717 :BIG check (qbig,qrms,qtot) 0.434D-04 0.655D-04 0.717D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77569 DISTAN 0.893D-04 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.730D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.312D+01 :INFO : Block 2 0.644D+00 :INFO : Block 3 0.143D+01 :INFO : Dynamic rescale 0.491D+01 :INFO : Number of Memory Steps 8 Skipping 34 :INFO : Reduction 0.4631 Expected 0.6198 Next 0.5638 All 0.5605 :INFO : Bounds 0.288D+00 0.200D+00 0.177D+00 0.177D+00 :DIRM : MEMORY 8/8 RESCALE 4.908 RED 0.463 PRED 0.620 NEXT 0.564 :INFO : DMIXM and Projections 0.177D+00 0.564D+00 :DIRP : |BROYD|= 0.139D-03 |PRATT|= 0.393D-04 ANGLE= 18.0 DEGREES :DIRB : |BROYD|= 0.707D-03 |PRATT|= 0.249D-03 ANGLE= 20.4 DEGREES MSEC1 MIXING SCHEME WITH 0.177 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169392 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482145 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433159 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.634161 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.213 0.000 0.000 367.213 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.213 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.213000000 partial forces ------- FeSe.scf0 -------- --------- :ITE058: 58. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31457E+00 :EFG001: EFG = 0.46080 *10**21 V / m**2 V20 TOT/SRF= 0.39906 -0.05035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23040 0.00000 0.00000 -0.23040 0.00000 0.00000 0.00000 -0.23040 0.00000 0.00000 -0.23040 0.00000 0.00000 0.00000 0.46080 0.00000 0.00000 0.46080 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 Se VCOUL-ZERO = 0.12974E+00 :EFG002: EFG = -4.42881 *10**21 V / m**2 V20 TOT/SRF= -3.83547 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21441 0.00000 0.00000 2.21441 0.00000 0.00000 0.00000 2.21441 0.00000 0.00000 2.21441 0.00000 0.00000 0.00000 -4.42881 0.00000 0.00000 -4.42881 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.477 0.000 0.000 1790.477 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487878E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487878E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458077E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458077E-03 :DEN : DENSITY INTEGRALS = -6223.869766 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65682 0.65107 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42514 -0.65682 -0.76832 v5,v5c,v5x 0.17192 0.65107 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75322 -0.67782 v5,v5c,v5x 0.07541 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695494 -3.5695494 -3.5610748 -3.5610748 -3.5576244 :EIG00006: -3.5557432 -3.1243094 -3.1242489 -3.1238003 -3.1237794 :EIG00011: -3.1233038 -3.1233038 -3.1232562 -3.1232562 -3.1225678 :EIG00016: -3.1225245 -0.6613046 -0.5700898 -0.0390510 0.0789920 :EIG00021: 0.0954337 0.0954337 0.1522078 0.1592913 0.1592913 :EIG00026: 0.2852518 0.2877537 0.3303341 0.3454540 0.3454540 :EIG00031: 0.3793753 0.4271991 0.5278091 0.5278091 0.5880414 :EIG00036: 0.7363575 0.7983187 0.8923007 0.8923007 0.9150002 :EIG00041: 1.2863689 1.3448329 1.3573076 1.3695093 1.3755184 :EIG00046: 1.3795799 1.3795799 1.4297871 1.4672163 1.4672163 :EIG00051: 1.5864524 1.5864524 1.6773922 1.7094223 1.8899948 :EIG00056: 1.9657395 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082598 0.146882 2.00000000 :BAN00023: 23 0.101053 0.159496 2.00000000 :BAN00024: 24 0.121828 0.179488 2.00000000 :BAN00025: 25 0.157484 0.241618 2.00000000 :BAN00026: 26 0.202813 0.289087 2.00000000 :BAN00027: 27 0.223714 0.300873 2.00000000 :BAN00028: 28 0.225920 0.330334 1.99960878 :BAN00029: 29 0.269863 0.359315 1.92605105 :BAN00030: 30 0.269863 0.359315 1.85907261 :BAN00031: 31 0.307243 0.454335 0.11864814 :BAN00032: 32 0.307508 0.455544 0.09661941 :BAN00033: 33 0.393767 0.527809 0.00000000 :BAN00034: 34 0.393767 0.527809 0.00000000 :BAN00035: 35 0.588041 0.851749 0.00000000 :BAN00036: 36 0.695168 0.862251 0.00000000 :BAN00037: 37 0.771433 0.970814 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83016 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049144 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1829 0.0345 2.1280 4.3101 0.0000 1.3834 1.2362 1.2381 2.3252 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3908 0.1033 6.1267 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.539644 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643720 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0436 0.0108 0.7442 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3003 -0.5912 0.0145 -0.6868 9.9819 -3.1234 0.0002 -2.7291 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: 0.1028 0.0780 2.1692 0.0996 0.0618 0.2133 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.456269 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167676190 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5483215113 = 26.1918855986 sum_i Sigma_oo(i)*n(i)/2= 81.9664177336 *n/2= 82.0522743427 :EORB -0.66206891271 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460279771 Ry :2S 001: 2S -59.384873551 Ry :2PP001: 2P* -51.087009201 Ry :2P 001: 2P -50.169593414 Ry :3S 001: 3S -6.055805595 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.103 0.000 0.000 -1423.103 :1S 002: 1S -918.028355179 Ry :2S 002: 2S -117.294036480 Ry :2PP002: 2P* -105.141634100 Ry :2P 002: 2P -102.072252271 Ry :3S 002: 3S -14.906751353 Ry :3PP002: 3P* -10.751449136 Ry :3P 002: 3P -10.319887890 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.802025 0.000000 14883.073482 14888.875507 :RTO002: 2 54.279212 0.000000 39112.311000 39166.590212 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142299 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482110 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433226 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169392 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482145 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433159 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000633 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000216 :DIS : CHARGE DISTANCE ( 0.0000633 for atom 1 spin 1) 0.0000424 :BIG check (qbig,qrms,qtot) 0.211D-04 0.334D-04 0.424D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77569 DISTAN 0.488D-04 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.377D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.314D+01 :INFO : Block 2 0.650D+00 :INFO : Block 3 0.137D+01 :INFO : Dynamic rescale 0.490D+01 :INFO : Number of Memory Steps 8 Skipping 35 :INFO : Reduction 0.5318 Expected 0.5638 Next 0.5434 All 0.5168 :INFO : Bounds 0.343D+00 0.200D+00 0.184D+00 0.184D+00 :DIRM : MEMORY 8/8 RESCALE 4.899 RED 0.532 PRED 0.564 NEXT 0.543 :INFO : DMIXM and Projections 0.184D+00 0.543D+00 :DIRP : |BROYD|= 0.778D-04 |PRATT|= 0.222D-04 ANGLE= 70.6 DEGREES :DIRB : |BROYD|= 0.363D-03 |PRATT|= 0.134D-03 ANGLE= 33.2 DEGREES MSEC1 MIXING SCHEME WITH 0.184 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169252 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482271 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433103 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.634157 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.374 0.000 0.000 367.374 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.374 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.374000000 partial forces ------- FeSe.scf0 -------- --------- :ITE059: 59. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31458E+00 :EFG001: EFG = 0.45993 *10**21 V / m**2 V20 TOT/SRF= 0.39831 -0.05034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22996 0.00000 0.00000 -0.22996 0.00000 0.00000 0.00000 -0.22996 0.00000 0.00000 -0.22996 0.00000 0.00000 0.00000 0.45993 0.00000 0.00000 0.45993 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.42789 *10**21 V / m**2 V20 TOT/SRF= -3.83467 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21395 0.00000 0.00000 2.21395 0.00000 0.00000 0.00000 2.21395 0.00000 0.00000 2.21395 0.00000 0.00000 0.00000 -4.42789 0.00000 0.00000 -4.42789 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.492 0.000 0.000 1790.492 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487926E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487926E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458249E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458249E-03 :DEN : DENSITY INTEGRALS = -6223.868569 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65681 0.65107 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42513 -0.65681 -0.76832 v5,v5c,v5x 0.17192 0.65107 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695576 -3.5695576 -3.5610831 -3.5610831 -3.5576292 :EIG00006: -3.5557481 -3.1243154 -3.1242550 -3.1238063 -3.1237854 :EIG00011: -3.1233100 -3.1233100 -3.1232624 -3.1232624 -3.1225741 :EIG00016: -3.1225308 -0.6613068 -0.5700925 -0.0390524 0.0789890 :EIG00021: 0.0954311 0.0954311 0.1522031 0.1592889 0.1592889 :EIG00026: 0.2852485 0.2877503 0.3303275 0.3454501 0.3454501 :EIG00031: 0.3793678 0.4271965 0.5278048 0.5278048 0.5880407 :EIG00036: 0.7363545 0.7983172 0.8922998 0.8922998 0.9149995 :EIG00041: 1.2863662 1.3448310 1.3573049 1.3695059 1.3755174 :EIG00046: 1.3795799 1.3795799 1.4297855 1.4672139 1.4672139 :EIG00051: 1.5864499 1.5864499 1.6773945 1.7094218 1.8899958 :EIG00056: 1.9657359 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082595 0.146880 2.00000000 :BAN00023: 23 0.101050 0.159492 2.00000000 :BAN00024: 24 0.121825 0.179486 2.00000000 :BAN00025: 25 0.157482 0.241613 2.00000000 :BAN00026: 26 0.202809 0.289083 2.00000000 :BAN00027: 27 0.223710 0.300869 2.00000000 :BAN00028: 28 0.225917 0.330328 1.99961682 :BAN00029: 29 0.269859 0.359311 1.92604638 :BAN00030: 30 0.269859 0.359311 1.85907200 :BAN00031: 31 0.307239 0.454331 0.11864654 :BAN00032: 32 0.307504 0.455540 0.09661825 :BAN00033: 33 0.393762 0.527805 0.00000000 :BAN00034: 34 0.393762 0.527805 0.00000000 :BAN00035: 35 0.588041 0.851748 0.00000000 :BAN00036: 36 0.695166 0.862250 0.00000000 :BAN00037: 37 0.771431 0.970812 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83015 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049157 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1829 0.0345 2.1280 4.3101 0.0000 1.3834 1.2362 1.2382 2.3252 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3908 0.1033 6.1267 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.540628 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643721 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0436 0.0108 0.7442 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3003 -0.5912 0.0145 -0.6868 9.9819 -3.1234 0.0002 -2.7291 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: 0.1028 0.0780 2.1692 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.456168 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167972437 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5483215113 = 26.1918855986 sum_i Sigma_oo(i)*n(i)/2= 81.9664177336 *n/2= 82.0522743427 :EORB -0.66206891271 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460317589 Ry :2S 001: 2S -59.384900944 Ry :2PP001: 2P* -51.087038134 Ry :2P 001: 2P -50.169622205 Ry :3S 001: 3S -6.055813402 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.099 0.000 0.000 -1423.099 :1S 002: 1S -918.028363596 Ry :2S 002: 2S -117.294044654 Ry :2PP002: 2P* -105.141642364 Ry :2P 002: 2P -102.072260523 Ry :3S 002: 3S -14.906757631 Ry :3PP002: 3P* -10.751455400 Ry :3P 002: 3P -10.319894112 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801982 0.000000 14883.074345 14888.876327 :RTO002: 2 54.279263 0.000000 39112.310090 39166.589353 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142022 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482238 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433236 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169252 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482271 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433103 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000204 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000188 :DIS : CHARGE DISTANCE ( 0.0000204 for atom 1 spin 1) 0.0000196 :BIG check (qbig,qrms,qtot) 0.679D-05 0.139D-04 0.196D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.569D-04 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.132D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.289D+01 :INFO : Block 2 0.672D+00 :INFO : Block 3 0.122D+01 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 36 :INFO : Reduction 0.8607 Expected 0.5434 Next 0.4011 All 0.3891 :INFO : Bounds 0.368D+00 0.200D+00 0.249D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.444 RED 0.861 PRED 0.543 NEXT 0.401 :INFO : DMIXM and Projections 0.200D+00 0.401D+00 :DIRP : |BROYD|= 0.746D-04 |PRATT|= 0.256D-04 ANGLE= 12.1 DEGREES :DIRB : |BROYD|= 0.183D-03 |PRATT|= 0.564D-04 ANGLE= 23.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169122 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482259 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433180 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.634160 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.393 0.000 0.000 367.393 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.393 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.393000000 partial forces ------- FeSe.scf0 -------- --------- :ITE060: 60. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31457E+00 :EFG001: EFG = 0.46017 *10**21 V / m**2 V20 TOT/SRF= 0.39852 -0.05034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23008 0.00000 0.00000 -0.23008 0.00000 0.00000 0.00000 -0.23008 0.00000 0.00000 -0.23008 0.00000 0.00000 0.00000 0.46017 0.00000 0.00000 0.46017 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.42680 *10**21 V / m**2 V20 TOT/SRF= -3.83372 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21340 0.00000 0.00000 2.21340 0.00000 0.00000 0.00000 2.21340 0.00000 0.00000 2.21340 0.00000 0.00000 0.00000 -4.42680 0.00000 0.00000 -4.42680 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.277 0.000 0.000 1790.277 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487845E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487845E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458100E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458100E-03 :DEN : DENSITY INTEGRALS = -6223.868512 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65681 0.65107 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42513 -0.65681 -0.76832 v5,v5c,v5x 0.17192 0.65107 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695557 -3.5695557 -3.5610812 -3.5610812 -3.5576283 :EIG00006: -3.5557472 -3.1243157 -3.1242553 -3.1238066 -3.1237857 :EIG00011: -3.1233105 -3.1233105 -3.1232629 -3.1232629 -3.1225747 :EIG00016: -3.1225314 -0.6613054 -0.5700908 -0.0390520 0.0789898 :EIG00021: 0.0954321 0.0954321 0.1522044 0.1592901 0.1592901 :EIG00026: 0.2852492 0.2877509 0.3303291 0.3454509 0.3454509 :EIG00031: 0.3793697 0.4271970 0.5278061 0.5278061 0.5880413 :EIG00036: 0.7363556 0.7983176 0.8923000 0.8923000 0.9149999 :EIG00041: 1.2863662 1.3448310 1.3573056 1.3695063 1.3755171 :EIG00046: 1.3795798 1.3795798 1.4297858 1.4672144 1.4672144 :EIG00051: 1.5864505 1.5864505 1.6773950 1.7094221 1.8899966 :EIG00056: 1.9657364 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082596 0.146881 2.00000000 :BAN00023: 23 0.101051 0.159493 2.00000000 :BAN00024: 24 0.121826 0.179487 2.00000000 :BAN00025: 25 0.157483 0.241614 2.00000000 :BAN00026: 26 0.202810 0.289084 2.00000000 :BAN00027: 27 0.223711 0.300870 2.00000000 :BAN00028: 28 0.225918 0.330329 1.99961463 :BAN00029: 29 0.269860 0.359312 1.92604766 :BAN00030: 30 0.269860 0.359312 1.85907228 :BAN00031: 31 0.307240 0.454332 0.11864698 :BAN00032: 32 0.307505 0.455541 0.09661845 :BAN00033: 33 0.393763 0.527806 0.00000000 :BAN00034: 34 0.393763 0.527806 0.00000000 :BAN00035: 35 0.588041 0.851749 0.00000000 :BAN00036: 36 0.695167 0.862250 0.00000000 :BAN00037: 37 0.771431 0.970813 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83015 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049156 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1829 0.0345 2.1280 4.3101 0.0000 1.3834 1.2362 1.2382 2.3252 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3908 0.1033 6.1267 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.540355 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643717 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0436 0.0108 0.7442 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3003 -0.5912 0.0145 -0.6868 9.9819 -3.1234 0.0002 -2.7291 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: 0.1028 0.0780 2.1692 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.456282 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167933769 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5483215113 = 26.1918855986 sum_i Sigma_oo(i)*n(i)/2= 81.9664177336 *n/2= 82.0522743427 :EORB -0.66206891271 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460315979 Ry :2S 001: 2S -59.384898940 Ry :2PP001: 2P* -51.087036161 Ry :2P 001: 2P -50.169620230 Ry :3S 001: 3S -6.055811699 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.947 0.000 0.000 -1422.947 :1S 002: 1S -918.028370918 Ry :2S 002: 2S -117.294050906 Ry :2PP002: 2P* -105.141648915 Ry :2P 002: 2P -102.072267034 Ry :3S 002: 3S -14.906758162 Ry :3PP002: 3P* -10.751455916 Ry :3P 002: 3P -10.319894516 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801995 0.000000 14883.074450 14888.876444 :RTO002: 2 54.279216 0.000000 39112.310089 39166.589305 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142109 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482229 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433202 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169122 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482259 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433180 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000061 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000025 :DIS : CHARGE DISTANCE ( 0.0000061 for atom 1 spin 1) 0.0000043 :BIG check (qbig,qrms,qtot) 0.203D-05 0.329D-05 0.429D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77567 DISTAN 0.204D-04 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.377D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.262D+01 :INFO : Block 2 0.681D+00 :INFO : Block 3 0.120D+01 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 37 :INFO : Reduction 0.3236 Expected 0.4011 Next 0.5924 All 0.2990 :INFO : Bounds 0.400D+00 0.200D+00 0.169D+00 0.169D+00 :DIRM : MEMORY 8/8 RESCALE 3.989 RED 0.324 PRED 0.401 NEXT 0.592 :INFO : DMIXM and Projections 0.169D+00 0.592D+00 :DIRP : |BROYD|= 0.209D-04 |PRATT|= 0.693D-05 ANGLE= 9.2 DEGREES :DIRB : |BROYD|= 0.434D-04 |PRATT|= 0.139D-04 ANGLE= 19.9 DEGREES MSEC1 MIXING SCHEME WITH 0.169 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169115 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482245 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433198 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.634159 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.330 0.000 0.000 367.330 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.330 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.330000000 partial forces ------- FeSe.scf0 -------- --------- :ITE061: 61. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31457E+00 :EFG001: EFG = 0.46011 *10**21 V / m**2 V20 TOT/SRF= 0.39847 -0.05034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23005 0.00000 0.00000 -0.23005 0.00000 0.00000 0.00000 -0.23005 0.00000 0.00000 -0.23005 0.00000 0.00000 0.00000 0.46011 0.00000 0.00000 0.46011 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.42656 *10**21 V / m**2 V20 TOT/SRF= -3.83351 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21328 0.00000 0.00000 2.21328 0.00000 0.00000 0.00000 2.21328 0.00000 0.00000 2.21328 0.00000 0.00000 0.00000 -4.42656 0.00000 0.00000 -4.42656 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.199 0.000 0.000 1790.199 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487835E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487835E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458052E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458052E-03 :DEN : DENSITY INTEGRALS = -6223.868585 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65681 0.65107 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42513 -0.65681 -0.76832 v5,v5c,v5x 0.17192 0.65107 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695554 -3.5695554 -3.5610809 -3.5610809 -3.5576280 :EIG00006: -3.5557469 -3.1243153 -3.1242548 -3.1238062 -3.1237853 :EIG00011: -3.1233101 -3.1233101 -3.1232626 -3.1232626 -3.1225743 :EIG00016: -3.1225311 -0.6613049 -0.5700902 -0.0390519 0.0789900 :EIG00021: 0.0954323 0.0954323 0.1522045 0.1592904 0.1592904 :EIG00026: 0.2852493 0.2877510 0.3303293 0.3454510 0.3454510 :EIG00031: 0.3793698 0.4271971 0.5278063 0.5278063 0.5880416 :EIG00036: 0.7363560 0.7983176 0.8923000 0.8923000 0.9149999 :EIG00041: 1.2863661 1.3448308 1.3573058 1.3695063 1.3755171 :EIG00046: 1.3795799 1.3795799 1.4297858 1.4672144 1.4672144 :EIG00051: 1.5864506 1.5864506 1.6773955 1.7094224 1.8899971 :EIG00056: 1.9657363 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082597 0.146881 2.00000000 :BAN00023: 23 0.101051 0.159493 2.00000000 :BAN00024: 24 0.121826 0.179487 2.00000000 :BAN00025: 25 0.157483 0.241614 2.00000000 :BAN00026: 26 0.202810 0.289084 2.00000000 :BAN00027: 27 0.223711 0.300870 2.00000000 :BAN00028: 28 0.225918 0.330329 1.99961433 :BAN00029: 29 0.269860 0.359312 1.92604775 :BAN00030: 30 0.269860 0.359312 1.85907242 :BAN00031: 31 0.307240 0.454332 0.11864704 :BAN00032: 32 0.307505 0.455541 0.09661846 :BAN00033: 33 0.393763 0.527806 0.00000000 :BAN00034: 34 0.393763 0.527806 0.00000000 :BAN00035: 35 0.588042 0.851749 0.00000000 :BAN00036: 36 0.695167 0.862250 0.00000000 :BAN00037: 37 0.771431 0.970813 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83015 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049375 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1831 0.0345 2.1281 4.3101 0.0000 1.3830 1.2376 1.2389 2.3237 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3908 0.1032 6.1270 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.625647 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643566 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7441 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3003 -0.5912 0.0145 -0.6868 9.9819 -3.1234 0.0002 -2.7291 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: 0.1028 0.0780 2.1691 0.0996 0.0618 0.2132 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.447544 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168302445 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5513653214 = 26.1924654074 sum_i Sigma_oo(i)*n(i)/2= 81.9694125731 *n/2= 81.9956264629 :EORB -0.653294395368 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460312238 Ry :2S 001: 2S -59.384896956 Ry :2PP001: 2P* -51.087033938 Ry :2P 001: 2P -50.169618029 Ry :3S 001: 3S -6.055811377 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.895 0.000 0.000 -1422.895 :1S 002: 1S -918.028371022 Ry :2S 002: 2S -117.294051006 Ry :2PP002: 2P* -105.141649029 Ry :2P 002: 2P -102.072267146 Ry :3S 002: 3S -14.906757762 Ry :3PP002: 3P* -10.751455514 Ry :3P 002: 3P -10.319894102 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801850 0.000000 14883.074463 14888.876313 :RTO002: 2 54.279180 0.000000 39112.309983 39166.589163 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140756 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484417 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431690 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169115 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482245 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433198 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001561 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001358 :DIS : CHARGE DISTANCE ( 0.0001561 for atom 1 spin 1) 0.0001460 :BIG check (qbig,qrms,qtot) 0.520D-04 0.103D-03 0.146D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77567 DISTAN 0.423D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.276D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.261D+01 :INFO : Block 2 0.682D+00 :INFO : Block 3 0.119D+01 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 38 :INFO : Reduction 53.8561 Expected 0.5924 Next 0.0171 All 64.5032 :INFO : Bounds 0.844D-01 0.200D+00 0.585D+01 0.844D-01 :DIRM : MEMORY 8/8 RESCALE 3.966 RED 53.856 PRED 0.592 NEXT 0.017 :INFO : DMIXM and Projections 0.844D-01 0.171D-01 :DIRP : |BROYD|= 0.186D-04 |PRATT|= 0.716D-04 ANGLE= 86.9 DEGREES :DIRB : |BROYD|= 0.444D-04 |PRATT|= 0.449D-03 ANGLE= 85.6 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169129 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482257 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433178 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.625771 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.304 0.000 0.000 367.304 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.304 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.304000000 partial forces ------- FeSe.scf0 -------- --------- :ITE062: 62. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31457E+00 :EFG001: EFG = 0.46035 *10**21 V / m**2 V20 TOT/SRF= 0.39868 -0.05034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23018 0.00000 0.00000 -0.23018 0.00000 0.00000 0.00000 -0.23018 0.00000 0.00000 -0.23018 0.00000 0.00000 0.00000 0.46035 0.00000 0.00000 0.46035 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.42677 *10**21 V / m**2 V20 TOT/SRF= -3.83369 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21338 0.00000 0.00000 2.21338 0.00000 0.00000 0.00000 2.21338 0.00000 0.00000 2.21338 0.00000 0.00000 0.00000 -4.42677 0.00000 0.00000 -4.42677 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.273 0.000 0.000 1790.273 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487853E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487853E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458109E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458109E-03 :DEN : DENSITY INTEGRALS = -6223.868564 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65681 0.65107 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42513 -0.65681 -0.76832 v5,v5c,v5x 0.17192 0.65107 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695550 -3.5695550 -3.5610805 -3.5610805 -3.5576284 :EIG00006: -3.5557473 -3.1243154 -3.1242550 -3.1238063 -3.1237854 :EIG00011: -3.1233103 -3.1233103 -3.1232627 -3.1232627 -3.1225745 :EIG00016: -3.1225312 -0.6613053 -0.5700907 -0.0390519 0.0789902 :EIG00021: 0.0954322 0.0954322 0.1522050 0.1592902 0.1592902 :EIG00026: 0.2852491 0.2877509 0.3303298 0.3454510 0.3454510 :EIG00031: 0.3793704 0.4271972 0.5278062 0.5278062 0.5880415 :EIG00036: 0.7363560 0.7983175 0.8923001 0.8923001 0.9149998 :EIG00041: 1.2863662 1.3448310 1.3573056 1.3695064 1.3755172 :EIG00046: 1.3795800 1.3795800 1.4297858 1.4672144 1.4672144 :EIG00051: 1.5864506 1.5864506 1.6773955 1.7094223 1.8899969 :EIG00056: 1.9657365 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082596 0.146881 2.00000000 :BAN00023: 23 0.101051 0.159493 2.00000000 :BAN00024: 24 0.121826 0.179487 2.00000000 :BAN00025: 25 0.157483 0.241615 2.00000000 :BAN00026: 26 0.202810 0.289084 2.00000000 :BAN00027: 27 0.223712 0.300870 2.00000000 :BAN00028: 28 0.225918 0.330330 1.99961304 :BAN00029: 29 0.269860 0.359312 1.92604842 :BAN00030: 30 0.269860 0.359312 1.85907261 :BAN00031: 31 0.307240 0.454332 0.11864740 :BAN00032: 32 0.307505 0.455541 0.09661853 :BAN00033: 33 0.393763 0.527806 0.00000000 :BAN00034: 34 0.393763 0.527806 0.00000000 :BAN00035: 35 0.588041 0.851749 0.00000000 :BAN00036: 36 0.695167 0.862250 0.00000000 :BAN00037: 37 0.771431 0.970813 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83015 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049373 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1831 0.0345 2.1281 4.3101 0.0000 1.3830 1.2376 1.2389 2.3237 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3908 0.1032 6.1270 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.625404 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643568 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7441 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3003 -0.5912 0.0145 -0.6868 9.9819 -3.1234 0.0002 -2.7291 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: 0.1028 0.0780 2.1691 0.0996 0.0618 0.2132 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.447515 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168304631 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5513653214 = 26.1924654074 sum_i Sigma_oo(i)*n(i)/2= 81.9694125731 *n/2= 81.9956264629 :EORB -0.653294395368 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460315312 Ry :2S 001: 2S -59.384898219 Ry :2PP001: 2P* -51.087035440 Ry :2P 001: 2P -50.169619510 Ry :3S 001: 3S -6.055811269 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.945 0.000 0.000 -1422.945 :1S 002: 1S -918.028369938 Ry :2S 002: 2S -117.294050160 Ry :2PP002: 2P* -105.141648125 Ry :2P 002: 2P -102.072266250 Ry :3S 002: 3S -14.906757887 Ry :3PP002: 3P* -10.751455641 Ry :3P 002: 3P -10.319894248 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801846 0.000000 14883.074381 14888.876228 :RTO002: 2 54.279195 0.000000 39112.310129 39166.589324 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140751 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484401 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431708 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169129 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482257 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433178 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001543 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001321 :DIS : CHARGE DISTANCE ( 0.0001543 for atom 1 spin 1) 0.0001432 :BIG check (qbig,qrms,qtot) 0.514D-04 0.102D-03 0.143D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77567 DISTAN 0.421D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.276D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.260D+01 :INFO : Block 2 0.684D+00 :INFO : Block 3 0.119D+01 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 39 :INFO : Reduction 0.9961 Expected 0.0171 Next 0.0089 All 0.9969 :INFO : Bounds 0.847D-01 0.200D+00 0.113D+02 0.847D-01 :DIRM : MEMORY 8/8 RESCALE 3.939 RED 0.996 PRED 0.017 NEXT 0.009 :INFO : DMIXM and Projections 0.847D-01 0.885D-02 :DIRP : |BROYD|= 0.220D-04 |PRATT|= 0.710D-04 ANGLE= 87.1 DEGREES :DIRB : |BROYD|= 0.726D-04 |PRATT|= 0.449D-03 ANGLE= 99.4 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169124 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482240 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433198 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.625771 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.328 0.000 0.000 367.328 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.328 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.328000000 partial forces ------- FeSe.scf0 -------- --------- :ITE063: 63. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31457E+00 :EFG001: EFG = 0.45968 *10**21 V / m**2 V20 TOT/SRF= 0.39810 -0.05034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22984 0.00000 0.00000 -0.22984 0.00000 0.00000 0.00000 -0.22984 0.00000 0.00000 -0.22984 0.00000 0.00000 0.00000 0.45968 0.00000 0.00000 0.45968 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.42664 *10**21 V / m**2 V20 TOT/SRF= -3.83358 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21332 0.00000 0.00000 2.21332 0.00000 0.00000 0.00000 2.21332 0.00000 0.00000 2.21332 0.00000 0.00000 0.00000 -4.42664 0.00000 0.00000 -4.42664 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.198 0.000 0.000 1790.198 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487831E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487831E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458031E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458031E-03 :DEN : DENSITY INTEGRALS = -6223.868592 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65681 0.65107 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42513 -0.65681 -0.76832 v5,v5c,v5x 0.17192 0.65107 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695567 -3.5695567 -3.5610822 -3.5610822 -3.5576276 :EIG00006: -3.5557465 -3.1243151 -3.1242546 -3.1238060 -3.1237851 :EIG00011: -3.1233099 -3.1233099 -3.1232623 -3.1232623 -3.1225741 :EIG00016: -3.1225308 -0.6613050 -0.5700903 -0.0390521 0.0789893 :EIG00021: 0.0954321 0.0954321 0.1522033 0.1592902 0.1592902 :EIG00026: 0.2852493 0.2877510 0.3303279 0.3454507 0.3454507 :EIG00031: 0.3793683 0.4271968 0.5278061 0.5278061 0.5880414 :EIG00036: 0.7363554 0.7983176 0.8922997 0.8922997 0.9150000 :EIG00041: 1.2863660 1.3448307 1.3573058 1.3695061 1.3755169 :EIG00046: 1.3795797 1.3795797 1.4297858 1.4672143 1.4672143 :EIG00051: 1.5864504 1.5864504 1.6773951 1.7094223 1.8899968 :EIG00056: 1.9657359 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082596 0.146881 2.00000000 :BAN00023: 23 0.101050 0.159492 2.00000000 :BAN00024: 24 0.121826 0.179487 2.00000000 :BAN00025: 25 0.157483 0.241613 2.00000000 :BAN00026: 26 0.202810 0.289084 2.00000000 :BAN00027: 27 0.223711 0.300870 2.00000000 :BAN00028: 28 0.225918 0.330328 1.99961737 :BAN00029: 29 0.269860 0.359312 1.92604620 :BAN00030: 30 0.269860 0.359312 1.85907192 :BAN00031: 31 0.307239 0.454332 0.11864622 :BAN00032: 32 0.307505 0.455541 0.09661828 :BAN00033: 33 0.393763 0.527806 0.00000000 :BAN00034: 34 0.393763 0.527806 0.00000000 :BAN00035: 35 0.588041 0.851749 0.00000000 :BAN00036: 36 0.695167 0.862250 0.00000000 :BAN00037: 37 0.771431 0.970812 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83015 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049377 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1831 0.0345 2.1281 4.3101 0.0000 1.3830 1.2376 1.2389 2.3237 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3908 0.1032 6.1270 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.626133 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643565 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7441 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3003 -0.5912 0.0145 -0.6868 9.9819 -3.1234 0.0002 -2.7291 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: 0.1028 0.0780 2.1691 0.0996 0.0618 0.2132 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.447494 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168317532 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5513653214 = 26.1924654074 sum_i Sigma_oo(i)*n(i)/2= 81.9694125731 *n/2= 81.9956264629 :EORB -0.653294395368 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460310816 Ry :2S 001: 2S -59.384896952 Ry :2PP001: 2P* -51.087033753 Ry :2P 001: 2P -50.169617860 Ry :3S 001: 3S -6.055812156 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.894 0.000 0.000 -1422.894 :1S 002: 1S -918.028370366 Ry :2S 002: 2S -117.294050349 Ry :2PP002: 2P* -105.141648360 Ry :2P 002: 2P -102.072266478 Ry :3S 002: 3S -14.906757531 Ry :3PP002: 3P* -10.751455284 Ry :3P 002: 3P -10.319893882 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801851 0.000000 14883.074561 14888.876412 :RTO002: 2 54.279182 0.000000 39112.309818 39166.589000 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140729 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484443 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431678 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169124 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482240 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433198 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001591 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001369 :DIS : CHARGE DISTANCE ( 0.0001591 for atom 1 spin 1) 0.0001480 :BIG check (qbig,qrms,qtot) 0.530D-04 0.105D-03 0.148D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77566 DISTAN 0.424D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.278D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.262D+01 :INFO : Block 2 0.679D+00 :INFO : Block 3 0.120D+01 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 40 :INFO : Reduction 1.0085 Expected 0.0089 Next 0.0076 All 1.0102 :INFO : Bounds 0.838D-01 0.200D+00 0.131D+02 0.838D-01 :DIRM : MEMORY 8/8 RESCALE 3.998 RED 1.009 PRED 0.009 NEXT 0.008 :INFO : DMIXM and Projections 0.838D-01 0.761D-02 :DIRP : |BROYD|= 0.862D-05 |PRATT|= 0.718D-04 ANGLE= 84.3 DEGREES :DIRB : |BROYD|= 0.366D-04 |PRATT|= 0.449D-03 ANGLE= 49.7 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169118 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482241 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433200 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.625772 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.304 0.000 0.000 367.304 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.304 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.304000000 partial forces ------- FeSe.scf0 -------- --------- :ITE064: 64. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31457E+00 :EFG001: EFG = 0.46027 *10**21 V / m**2 V20 TOT/SRF= 0.39860 -0.05034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23013 0.00000 0.00000 -0.23013 0.00000 0.00000 0.00000 -0.23013 0.00000 0.00000 -0.23013 0.00000 0.00000 0.00000 0.46027 0.00000 0.00000 0.46027 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.42654 *10**21 V / m**2 V20 TOT/SRF= -3.83350 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21327 0.00000 0.00000 2.21327 0.00000 0.00000 0.00000 2.21327 0.00000 0.00000 2.21327 0.00000 0.00000 0.00000 -4.42654 0.00000 0.00000 -4.42654 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.174 0.000 0.000 1790.174 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487837E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487837E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458052E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458052E-03 :DEN : DENSITY INTEGRALS = -6223.868605 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65681 0.65107 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42513 -0.65681 -0.76832 v5,v5c,v5x 0.17192 0.65107 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695551 -3.5695551 -3.5610806 -3.5610806 -3.5576284 :EIG00006: -3.5557473 -3.1243152 -3.1242548 -3.1238061 -3.1237852 :EIG00011: -3.1233101 -3.1233101 -3.1232625 -3.1232625 -3.1225743 :EIG00016: -3.1225310 -0.6613048 -0.5700901 -0.0390518 0.0789903 :EIG00021: 0.0954324 0.0954324 0.1522050 0.1592904 0.1592904 :EIG00026: 0.2852491 0.2877508 0.3303298 0.3454509 0.3454509 :EIG00031: 0.3793702 0.4271971 0.5278063 0.5278063 0.5880417 :EIG00036: 0.7363563 0.7983175 0.8923001 0.8923001 0.9149998 :EIG00041: 1.2863660 1.3448307 1.3573058 1.3695062 1.3755171 :EIG00046: 1.3795801 1.3795801 1.4297859 1.4672143 1.4672143 :EIG00051: 1.5864505 1.5864505 1.6773956 1.7094224 1.8899973 :EIG00056: 1.9657364 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082597 0.146881 2.00000000 :BAN00023: 23 0.101051 0.159493 2.00000000 :BAN00024: 24 0.121826 0.179488 2.00000000 :BAN00025: 25 0.157483 0.241615 2.00000000 :BAN00026: 26 0.202810 0.289084 2.00000000 :BAN00027: 27 0.223712 0.300870 2.00000000 :BAN00028: 28 0.225918 0.330330 1.99961286 :BAN00029: 29 0.269860 0.359312 1.92604842 :BAN00030: 30 0.269860 0.359312 1.85907283 :BAN00031: 31 0.307240 0.454332 0.11864744 :BAN00032: 32 0.307505 0.455541 0.09661845 :BAN00033: 33 0.393763 0.527806 0.00000000 :BAN00034: 34 0.393763 0.527806 0.00000000 :BAN00035: 35 0.588042 0.851749 0.00000000 :BAN00036: 36 0.695167 0.862250 0.00000000 :BAN00037: 37 0.771431 0.970813 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83015 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049374 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1831 0.0345 2.1281 4.3101 0.0000 1.3830 1.2376 1.2389 2.3237 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3908 0.1032 6.1270 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.625430 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643566 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7441 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3003 -0.5912 0.0145 -0.6868 9.9819 -3.1234 0.0002 -2.7291 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: 0.1028 0.0780 2.1691 0.0996 0.0618 0.2132 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.447539 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168297264 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5513653214 = 26.1924654074 sum_i Sigma_oo(i)*n(i)/2= 81.9694125731 *n/2= 81.9956264629 :EORB -0.653294395368 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460311172 Ry :2S 001: 2S -59.384896519 Ry :2PP001: 2P* -51.087033421 Ry :2P 001: 2P -50.169617519 Ry :3S 001: 3S -6.055811296 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.880 0.000 0.000 -1422.880 :1S 002: 1S -918.028370990 Ry :2S 002: 2S -117.294050948 Ry :2PP002: 2P* -105.141648974 Ry :2P 002: 2P -102.072267090 Ry :3S 002: 3S -14.906757694 Ry :3PP002: 3P* -10.751455446 Ry :3P 002: 3P -10.319894034 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801848 0.000000 14883.074454 14888.876302 :RTO002: 2 54.279176 0.000000 39112.309971 39166.589147 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140763 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484412 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431692 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169118 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482241 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433200 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001563 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001358 :DIS : CHARGE DISTANCE ( 0.0001563 for atom 1 spin 1) 0.0001461 :BIG check (qbig,qrms,qtot) 0.521D-04 0.104D-03 0.146D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77567 DISTAN 0.421D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.275D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.266D+01 :INFO : Block 2 0.677D+00 :INFO : Block 3 0.121D+01 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 41 :INFO : Reduction 0.9910 Expected 0.0076 Next 0.0078 All 0.9886 :INFO : Bounds 0.848D-01 0.200D+00 0.128D+02 0.848D-01 :DIRM : MEMORY 8/8 RESCALE 4.056 RED 0.991 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.848D-01 0.782D-02 :DIRP : |BROYD|= 0.151D-04 |PRATT|= 0.732D-04 ANGLE= 54.2 DEGREES :DIRB : |BROYD|= 0.635D-04 |PRATT|= 0.449D-03 ANGLE= 29.1 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169116 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482245 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433198 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.625772 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.294 0.000 0.000 367.294 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.294 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.294000000 partial forces ------- FeSe.scf0 -------- --------- :ITE065: 65. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31457E+00 :EFG001: EFG = 0.46106 *10**21 V / m**2 V20 TOT/SRF= 0.39929 -0.05033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23053 0.00000 0.00000 -0.23053 0.00000 0.00000 0.00000 -0.23053 0.00000 0.00000 -0.23053 0.00000 0.00000 0.00000 0.46106 0.00000 0.00000 0.46106 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.42644 *10**21 V / m**2 V20 TOT/SRF= -3.83341 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21322 0.00000 0.00000 2.21322 0.00000 0.00000 0.00000 2.21322 0.00000 0.00000 2.21322 0.00000 0.00000 0.00000 -4.42644 0.00000 0.00000 -4.42644 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.132 0.000 0.000 1790.132 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487861E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487861E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458093E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458093E-03 :DEN : DENSITY INTEGRALS = -6223.868642 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65680 0.65107 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42513 -0.65680 -0.76832 v5,v5c,v5x 0.17192 0.65107 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695530 -3.5695530 -3.5610785 -3.5610785 -3.5576300 :EIG00006: -3.5557489 -3.1243153 -3.1242548 -3.1238061 -3.1237852 :EIG00011: -3.1233101 -3.1233101 -3.1232625 -3.1232625 -3.1225743 :EIG00016: -3.1225310 -0.6613046 -0.5700900 -0.0390515 0.0789919 :EIG00021: 0.0954325 0.0954325 0.1522073 0.1592906 0.1592906 :EIG00026: 0.2852485 0.2877502 0.3303323 0.3454510 0.3454510 :EIG00031: 0.3793727 0.4271971 0.5278061 0.5278061 0.5880421 :EIG00036: 0.7363574 0.7983172 0.8923008 0.8923008 0.9149992 :EIG00041: 1.2863658 1.3448304 1.3573058 1.3695062 1.3755172 :EIG00046: 1.3795808 1.3795808 1.4297859 1.4672141 1.4672141 :EIG00051: 1.5864504 1.5864504 1.6773963 1.7094226 1.8899981 :EIG00056: 1.9657369 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082597 0.146882 2.00000000 :BAN00023: 23 0.101053 0.159496 2.00000000 :BAN00024: 24 0.121827 0.179488 2.00000000 :BAN00025: 25 0.157483 0.241616 2.00000000 :BAN00026: 26 0.202811 0.289083 2.00000000 :BAN00027: 27 0.223713 0.300869 2.00000000 :BAN00028: 28 0.225918 0.330332 1.99960598 :BAN00029: 29 0.269861 0.359312 1.92605165 :BAN00030: 30 0.269861 0.359312 1.85907449 :BAN00031: 31 0.307240 0.454333 0.11864930 :BAN00032: 32 0.307505 0.455542 0.09661859 :BAN00033: 33 0.393764 0.527806 0.00000000 :BAN00034: 34 0.393764 0.527806 0.00000000 :BAN00035: 35 0.588042 0.851749 0.00000000 :BAN00036: 36 0.695167 0.862250 0.00000000 :BAN00037: 37 0.771431 0.970813 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83015 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049370 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1831 0.0345 2.1281 4.3101 0.0000 1.3830 1.2375 1.2389 2.3237 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3908 0.1033 6.1270 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.624367 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643569 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7441 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3003 -0.5912 0.0145 -0.6868 9.9819 -3.1234 0.0002 -2.7291 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: 0.1028 0.0780 2.1691 0.0996 0.0618 0.2132 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.447570 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168273266 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5513653214 = 26.1924654074 sum_i Sigma_oo(i)*n(i)/2= 81.9694125731 *n/2= 81.9956264629 :EORB -0.653294395368 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460310779 Ry :2S 001: 2S -59.384896033 Ry :2PP001: 2P* -51.087032951 Ry :2P 001: 2P -50.169617048 Ry :3S 001: 3S -6.055810448 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.857 0.000 0.000 -1422.857 :1S 002: 1S -918.028370811 Ry :2S 002: 2S -117.294050846 Ry :2PP002: 2P* -105.141648859 Ry :2P 002: 2P -102.072266977 Ry :3S 002: 3S -14.906757725 Ry :3PP002: 3P* -10.751455476 Ry :3P 002: 3P -10.319894067 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801842 0.000000 14883.074370 14888.876212 :RTO002: 2 54.279168 0.000000 39112.310033 39166.589200 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140802 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484370 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431715 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169116 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482245 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433198 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001532 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001335 :DIS : CHARGE DISTANCE ( 0.0001532 for atom 1 spin 1) 0.0001433 :BIG check (qbig,qrms,qtot) 0.511D-04 0.102D-03 0.143D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77566 DISTAN 0.413D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.269D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.269D+01 :INFO : Block 2 0.672D+00 :INFO : Block 3 0.124D+01 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 42 :INFO : Reduction 0.9795 Expected 0.0078 Next 0.0078 All 0.9792 :INFO : Bounds 0.866D-01 0.200D+00 0.128D+02 0.866D-01 :DIRM : MEMORY 8/8 RESCALE 4.133 RED 0.980 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.866D-01 0.778D-02 :DIRP : |BROYD|= 0.394D-05 |PRATT|= 0.746D-04 ANGLE= 122.0 DEGREES :DIRB : |BROYD|= 0.161D-04 |PRATT|= 0.450D-03 ANGLE= 155.1 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169117 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482244 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433198 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.625770 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.275 0.000 0.000 367.275 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.275 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.275000000 partial forces ------- FeSe.scf0 -------- --------- :ITE066: 66. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31457E+00 :EFG001: EFG = 0.46083 *10**21 V / m**2 V20 TOT/SRF= 0.39909 -0.05034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23041 0.00000 0.00000 -0.23041 0.00000 0.00000 0.00000 -0.23041 0.00000 0.00000 -0.23041 0.00000 0.00000 0.00000 0.46083 0.00000 0.00000 0.46083 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.42647 *10**21 V / m**2 V20 TOT/SRF= -3.83344 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21324 0.00000 0.00000 2.21324 0.00000 0.00000 0.00000 2.21324 0.00000 0.00000 2.21324 0.00000 0.00000 0.00000 -4.42647 0.00000 0.00000 -4.42647 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.141 0.000 0.000 1790.141 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487854E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487854E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458082E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458082E-03 :DEN : DENSITY INTEGRALS = -6223.868631 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65680 0.65107 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42513 -0.65680 -0.76832 v5,v5c,v5x 0.17192 0.65107 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695536 -3.5695536 -3.5610791 -3.5610791 -3.5576295 :EIG00006: -3.5557484 -3.1243153 -3.1242548 -3.1238061 -3.1237852 :EIG00011: -3.1233101 -3.1233101 -3.1232625 -3.1232625 -3.1225743 :EIG00016: -3.1225310 -0.6613046 -0.5700900 -0.0390516 0.0789915 :EIG00021: 0.0954325 0.0954325 0.1522066 0.1592905 0.1592905 :EIG00026: 0.2852486 0.2877503 0.3303316 0.3454510 0.3454510 :EIG00031: 0.3793720 0.4271971 0.5278061 0.5278061 0.5880420 :EIG00036: 0.7363571 0.7983173 0.8923006 0.8923006 0.9149994 :EIG00041: 1.2863658 1.3448305 1.3573058 1.3695062 1.3755172 :EIG00046: 1.3795806 1.3795806 1.4297859 1.4672141 1.4672141 :EIG00051: 1.5864504 1.5864504 1.6773962 1.7094225 1.8899979 :EIG00056: 1.9657367 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082597 0.146882 2.00000000 :BAN00023: 23 0.101052 0.159495 2.00000000 :BAN00024: 24 0.121827 0.179488 2.00000000 :BAN00025: 25 0.157483 0.241616 2.00000000 :BAN00026: 26 0.202811 0.289083 2.00000000 :BAN00027: 27 0.223713 0.300869 2.00000000 :BAN00028: 28 0.225918 0.330332 1.99960791 :BAN00029: 29 0.269861 0.359312 1.92605074 :BAN00030: 30 0.269861 0.359312 1.85907401 :BAN00031: 31 0.307240 0.454333 0.11864879 :BAN00032: 32 0.307505 0.455542 0.09661855 :BAN00033: 33 0.393764 0.527806 0.00000000 :BAN00034: 34 0.393764 0.527806 0.00000000 :BAN00035: 35 0.588042 0.851749 0.00000000 :BAN00036: 36 0.695167 0.862250 0.00000000 :BAN00037: 37 0.771431 0.970813 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83015 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049371 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1831 0.0345 2.1281 4.3101 0.0000 1.3830 1.2375 1.2389 2.3237 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3908 0.1032 6.1270 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.624670 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643568 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7441 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3003 -0.5912 0.0145 -0.6868 9.9819 -3.1234 0.0002 -2.7291 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: 0.1028 0.0780 2.1691 0.0996 0.0618 0.2132 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.447566 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168280422 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5513653214 = 26.1924654074 sum_i Sigma_oo(i)*n(i)/2= 81.9694125731 *n/2= 81.9956264629 :EORB -0.653294395368 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460310802 Ry :2S 001: 2S -59.384896169 Ry :2PP001: 2P* -51.087033072 Ry :2P 001: 2P -50.169617170 Ry :3S 001: 3S -6.055810699 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.862 0.000 0.000 -1422.862 :1S 002: 1S -918.028370883 Ry :2S 002: 2S -117.294050888 Ry :2PP002: 2P* -105.141648905 Ry :2P 002: 2P -102.072267022 Ry :3S 002: 3S -14.906757735 Ry :3PP002: 3P* -10.751455487 Ry :3P 002: 3P -10.319894077 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801844 0.000000 14883.074395 14888.876239 :RTO002: 2 54.279170 0.000000 39112.310009 39166.589179 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140793 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484380 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431709 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169117 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482244 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433198 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001540 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001341 :DIS : CHARGE DISTANCE ( 0.0001540 for atom 1 spin 1) 0.0001440 :BIG check (qbig,qrms,qtot) 0.513D-04 0.102D-03 0.144D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77566 DISTAN 0.415D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.271D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.268D+01 :INFO : Block 2 0.675D+00 :INFO : Block 3 0.123D+01 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 43 :INFO : Reduction 1.0054 Expected 0.0078 Next 0.0078 All 1.0057 :INFO : Bounds 0.861D-01 0.200D+00 0.127D+02 0.861D-01 :DIRM : MEMORY 8/8 RESCALE 4.101 RED 1.005 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.861D-01 0.785D-02 :DIRP : |BROYD|= 0.219D-05 |PRATT|= 0.740D-04 ANGLE= 90.6 DEGREES :DIRB : |BROYD|= 0.959D-05 |PRATT|= 0.450D-03 ANGLE= 106.8 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169125 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482241 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433196 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.625771 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.279 0.000 0.000 367.279 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.279 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.279000000 partial forces ------- FeSe.scf0 -------- --------- :ITE067: 67. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31457E+00 :EFG001: EFG = 0.46079 *10**21 V / m**2 V20 TOT/SRF= 0.39906 -0.05034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23040 0.00000 0.00000 -0.23040 0.00000 0.00000 0.00000 -0.23040 0.00000 0.00000 -0.23040 0.00000 0.00000 0.00000 0.46079 0.00000 0.00000 0.46079 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.42645 *10**21 V / m**2 V20 TOT/SRF= -3.83342 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21323 0.00000 0.00000 2.21323 0.00000 0.00000 0.00000 2.21323 0.00000 0.00000 2.21323 0.00000 0.00000 0.00000 -4.42645 0.00000 0.00000 -4.42645 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.160 0.000 0.000 1790.160 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487855E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487855E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458078E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458078E-03 :DEN : DENSITY INTEGRALS = -6223.868631 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65681 0.65107 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42513 -0.65681 -0.76832 v5,v5c,v5x 0.17192 0.65107 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695536 -3.5695536 -3.5610791 -3.5610791 -3.5576295 :EIG00006: -3.5557484 -3.1243154 -3.1242550 -3.1238063 -3.1237854 :EIG00011: -3.1233103 -3.1233103 -3.1232627 -3.1232627 -3.1225744 :EIG00016: -3.1225312 -0.6613048 -0.5700901 -0.0390517 0.0789914 :EIG00021: 0.0954324 0.0954324 0.1522065 0.1592905 0.1592905 :EIG00026: 0.2852486 0.2877503 0.3303315 0.3454510 0.3454510 :EIG00031: 0.3793719 0.4271972 0.5278062 0.5278062 0.5880419 :EIG00036: 0.7363570 0.7983172 0.8923005 0.8923005 0.9149994 :EIG00041: 1.2863659 1.3448306 1.3573058 1.3695062 1.3755172 :EIG00046: 1.3795804 1.3795804 1.4297858 1.4672142 1.4672142 :EIG00051: 1.5864504 1.5864504 1.6773961 1.7094225 1.8899977 :EIG00056: 1.9657368 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082597 0.146882 2.00000000 :BAN00023: 23 0.101052 0.159495 2.00000000 :BAN00024: 24 0.121827 0.179488 2.00000000 :BAN00025: 25 0.157483 0.241616 2.00000000 :BAN00026: 26 0.202811 0.289083 2.00000000 :BAN00027: 27 0.223713 0.300869 2.00000000 :BAN00028: 28 0.225918 0.330332 1.99960804 :BAN00029: 29 0.269861 0.359312 1.92605070 :BAN00030: 30 0.269861 0.359312 1.85907405 :BAN00031: 31 0.307240 0.454333 0.11864868 :BAN00032: 32 0.307505 0.455542 0.09661853 :BAN00033: 33 0.393764 0.527806 0.00000000 :BAN00034: 34 0.393764 0.527806 0.00000000 :BAN00035: 35 0.588042 0.851749 0.00000000 :BAN00036: 36 0.695167 0.862250 0.00000000 :BAN00037: 37 0.771431 0.970813 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83015 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049371 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1831 0.0345 2.1281 4.3101 0.0000 1.3830 1.2375 1.2389 2.3237 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3908 0.1032 6.1270 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.624679 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643568 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7441 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3003 -0.5912 0.0145 -0.6868 9.9819 -3.1234 0.0002 -2.7291 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: 0.1028 0.0780 2.1691 0.0996 0.0618 0.2132 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.447562 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168285165 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5513653214 = 26.1924654074 sum_i Sigma_oo(i)*n(i)/2= 81.9694125731 *n/2= 81.9956264629 :EORB -0.653294395368 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460310233 Ry :2S 001: 2S -59.384895719 Ry :2PP001: 2P* -51.087032601 Ry :2P 001: 2P -50.169616701 Ry :3S 001: 3S -6.055810661 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.872 0.000 0.000 -1422.872 :1S 002: 1S -918.028371028 Ry :2S 002: 2S -117.294051044 Ry :2PP002: 2P* -105.141649059 Ry :2P 002: 2P -102.072267177 Ry :3S 002: 3S -14.906757887 Ry :3PP002: 3P* -10.751455637 Ry :3P 002: 3P -10.319894227 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801846 0.000000 14883.074409 14888.876254 :RTO002: 2 54.279174 0.000000 39112.310002 39166.589177 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140788 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484383 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431708 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169125 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482241 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433196 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001541 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001341 :DIS : CHARGE DISTANCE ( 0.0001541 for atom 1 spin 1) 0.0001441 :BIG check (qbig,qrms,qtot) 0.514D-04 0.102D-03 0.144D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77566 DISTAN 0.415D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.271D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.265D+01 :INFO : Block 2 0.669D+00 :INFO : Block 3 0.127D+01 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 44 :INFO : Reduction 1.0004 Expected 0.0078 Next 0.0076 All 1.0004 :INFO : Bounds 0.861D-01 0.200D+00 0.132D+02 0.861D-01 :DIRM : MEMORY 8/8 RESCALE 4.077 RED 1.000 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.861D-01 0.755D-02 :DIRP : |BROYD|= 0.185D-05 |PRATT|= 0.736D-04 ANGLE= 132.3 DEGREES :DIRB : |BROYD|= 0.701D-05 |PRATT|= 0.449D-03 ANGLE= 141.0 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169120 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482243 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433198 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.625771 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.288 0.000 0.000 367.288 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.288 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.288000000 partial forces ------- FeSe.scf0 -------- --------- :ITE068: 68. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31457E+00 :EFG001: EFG = 0.46073 *10**21 V / m**2 V20 TOT/SRF= 0.39901 -0.05034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23037 0.00000 0.00000 -0.23037 0.00000 0.00000 0.00000 -0.23037 0.00000 0.00000 -0.23037 0.00000 0.00000 0.00000 0.46073 0.00000 0.00000 0.46073 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.42646 *10**21 V / m**2 V20 TOT/SRF= -3.83343 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21323 0.00000 0.00000 2.21323 0.00000 0.00000 0.00000 2.21323 0.00000 0.00000 2.21323 0.00000 0.00000 0.00000 -4.42646 0.00000 0.00000 -4.42646 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.154 0.000 0.000 1790.154 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487852E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487852E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458076E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458076E-03 :DEN : DENSITY INTEGRALS = -6223.868622 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65681 0.65107 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42513 -0.65681 -0.76832 v5,v5c,v5x 0.17192 0.65107 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695538 -3.5695538 -3.5610793 -3.5610793 -3.5576293 :EIG00006: -3.5557482 -3.1243154 -3.1242549 -3.1238062 -3.1237853 :EIG00011: -3.1233102 -3.1233102 -3.1232626 -3.1232626 -3.1225744 :EIG00016: -3.1225311 -0.6613047 -0.5700901 -0.0390517 0.0789913 :EIG00021: 0.0954324 0.0954324 0.1522063 0.1592905 0.1592905 :EIG00026: 0.2852487 0.2877504 0.3303313 0.3454510 0.3454510 :EIG00031: 0.3793717 0.4271971 0.5278062 0.5278062 0.5880419 :EIG00036: 0.7363570 0.7983173 0.8923005 0.8923005 0.9149994 :EIG00041: 1.2863659 1.3448306 1.3573058 1.3695062 1.3755172 :EIG00046: 1.3795804 1.3795804 1.4297858 1.4672142 1.4672142 :EIG00051: 1.5864504 1.5864504 1.6773961 1.7094225 1.8899978 :EIG00056: 1.9657367 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082597 0.146882 2.00000000 :BAN00023: 23 0.101052 0.159495 2.00000000 :BAN00024: 24 0.121827 0.179488 2.00000000 :BAN00025: 25 0.157483 0.241615 2.00000000 :BAN00026: 26 0.202811 0.289083 2.00000000 :BAN00027: 27 0.223713 0.300869 2.00000000 :BAN00028: 28 0.225918 0.330331 1.99960870 :BAN00029: 29 0.269861 0.359312 1.92605039 :BAN00030: 30 0.269861 0.359312 1.85907385 :BAN00031: 31 0.307240 0.454333 0.11864854 :BAN00032: 32 0.307505 0.455541 0.09661853 :BAN00033: 33 0.393764 0.527806 0.00000000 :BAN00034: 34 0.393764 0.527806 0.00000000 :BAN00035: 35 0.588042 0.851749 0.00000000 :BAN00036: 36 0.695167 0.862250 0.00000000 :BAN00037: 37 0.771431 0.970813 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83015 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049372 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1831 0.0345 2.1281 4.3101 0.0000 1.3830 1.2375 1.2389 2.3237 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3908 0.1032 6.1270 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.624779 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643568 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7441 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3003 -0.5912 0.0145 -0.6868 9.9819 -3.1234 0.0002 -2.7291 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: 0.1028 0.0780 2.1691 0.0996 0.0618 0.2132 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.447559 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168285690 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5513653214 = 26.1924654074 sum_i Sigma_oo(i)*n(i)/2= 81.9694125731 *n/2= 81.9956264629 :EORB -0.653294395368 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460310754 Ry :2S 001: 2S -59.384896070 Ry :2PP001: 2P* -51.087032976 Ry :2P 001: 2P -50.169617074 Ry :3S 001: 3S -6.055810757 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.869 0.000 0.000 -1422.869 :1S 002: 1S -918.028371083 Ry :2S 002: 2S -117.294051081 Ry :2PP002: 2P* -105.141649101 Ry :2P 002: 2P -102.072267218 Ry :3S 002: 3S -14.906757845 Ry :3PP002: 3P* -10.751455595 Ry :3P 002: 3P -10.319894184 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801845 0.000000 14883.074405 14888.876250 :RTO002: 2 54.279173 0.000000 39112.310008 39166.589181 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140785 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484386 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431707 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169120 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482243 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433198 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001543 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001343 :DIS : CHARGE DISTANCE ( 0.0001543 for atom 1 spin 1) 0.0001443 :BIG check (qbig,qrms,qtot) 0.514D-04 0.102D-03 0.144D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77566 DISTAN 0.416D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.272D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.281D+01 :INFO : Block 2 0.648D+00 :INFO : Block 3 0.143D+01 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 45 :INFO : Reduction 1.0021 Expected 0.0076 Next 0.0080 All 1.0021 :INFO : Bounds 0.859D-01 0.200D+00 0.125D+02 0.859D-01 :DIRM : MEMORY 8/8 RESCALE 4.385 RED 1.002 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.859D-01 0.799D-02 :DIRP : |BROYD|= 0.153D-04 |PRATT|= 0.792D-04 ANGLE= 39.6 DEGREES :DIRB : |BROYD|= 0.772D-04 |PRATT|= 0.450D-03 ANGLE= 22.9 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169120 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482249 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433191 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.625771 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.285 0.000 0.000 367.285 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.285 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.285000000 partial forces ------- FeSe.scf0 -------- --------- :ITE069: 69. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31458E+00 :EFG001: EFG = 0.46170 *10**21 V / m**2 V20 TOT/SRF= 0.39984 -0.05033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23085 0.00000 0.00000 -0.23085 0.00000 0.00000 0.00000 -0.23085 0.00000 0.00000 -0.23085 0.00000 0.00000 0.00000 0.46170 0.00000 0.00000 0.46170 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.42631 *10**21 V / m**2 V20 TOT/SRF= -3.83330 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21316 0.00000 0.00000 2.21316 0.00000 0.00000 0.00000 2.21316 0.00000 0.00000 2.21316 0.00000 0.00000 0.00000 -4.42631 0.00000 0.00000 -4.42631 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.146 0.000 0.000 1790.146 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487876E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487876E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458128E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458128E-03 :DEN : DENSITY INTEGRALS = -6223.868635 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65680 0.65107 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42513 -0.65680 -0.76832 v5,v5c,v5x 0.17192 0.65107 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695513 -3.5695513 -3.5610768 -3.5610768 -3.5576315 :EIG00006: -3.5557504 -3.1243157 -3.1242553 -3.1238066 -3.1237857 :EIG00011: -3.1233106 -3.1233106 -3.1232630 -3.1232630 -3.1225748 :EIG00016: -3.1225315 -0.6613047 -0.5700902 -0.0390514 0.0789930 :EIG00021: 0.0954324 0.0954324 0.1522091 0.1592905 0.1592905 :EIG00026: 0.2852477 0.2877495 0.3303343 0.3454509 0.3454509 :EIG00031: 0.3793747 0.4271973 0.5278059 0.5278059 0.5880421 :EIG00036: 0.7363581 0.7983168 0.8923012 0.8923012 0.9149987 :EIG00041: 1.2863657 1.3448304 1.3573056 1.3695062 1.3755174 :EIG00046: 1.3795810 1.3795810 1.4297857 1.4672140 1.4672140 :EIG00051: 1.5864503 1.5864503 1.6773965 1.7094224 1.8899982 :EIG00056: 1.9657374 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082596 0.146882 2.00000000 :BAN00023: 23 0.101053 0.159497 2.00000000 :BAN00024: 24 0.121827 0.179488 2.00000000 :BAN00025: 25 0.157483 0.241617 2.00000000 :BAN00026: 26 0.202811 0.289082 2.00000000 :BAN00027: 27 0.223714 0.300869 2.00000000 :BAN00028: 28 0.225918 0.330334 1.99960007 :BAN00029: 29 0.269861 0.359312 1.92605449 :BAN00030: 30 0.269861 0.359312 1.85907605 :BAN00031: 31 0.307240 0.454333 0.11865075 :BAN00032: 32 0.307505 0.455542 0.09661864 :BAN00033: 33 0.393765 0.527806 0.00000000 :BAN00034: 34 0.393765 0.527806 0.00000000 :BAN00035: 35 0.588042 0.851749 0.00000000 :BAN00036: 36 0.695167 0.862250 0.00000000 :BAN00037: 37 0.771431 0.970814 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83015 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049367 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1831 0.0345 2.1281 4.3101 0.0000 1.3830 1.2375 1.2389 2.3237 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3908 0.1033 6.1270 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.623419 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643571 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7441 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3003 -0.5912 0.0145 -0.6868 9.9819 -3.1234 0.0002 -2.7291 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: 0.1028 0.0780 2.1691 0.0996 0.0618 0.2132 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.447578 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168269647 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5513653214 = 26.1924654074 sum_i Sigma_oo(i)*n(i)/2= 81.9694125731 *n/2= 81.9956264629 :EORB -0.653294395368 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460310718 Ry :2S 001: 2S -59.384895633 Ry :2PP001: 2P* -51.087032595 Ry :2P 001: 2P -50.169616688 Ry :3S 001: 3S -6.055809797 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.866 0.000 0.000 -1422.866 :1S 002: 1S -918.028371364 Ry :2S 002: 2S -117.294051381 Ry :2PP002: 2P* -105.141649395 Ry :2P 002: 2P -102.072267513 Ry :3S 002: 3S -14.906758245 Ry :3PP002: 3P* -10.751455995 Ry :3P 002: 3P -10.319894585 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801839 0.000000 14883.074375 14888.876214 :RTO002: 2 54.279173 0.000000 39112.310054 39166.589227 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140823 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484338 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431736 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169120 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482249 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433191 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001503 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001310 :DIS : CHARGE DISTANCE ( 0.0001503 for atom 1 spin 1) 0.0001407 :BIG check (qbig,qrms,qtot) 0.501D-04 0.997D-04 0.141D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77566 DISTAN 0.406D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.264D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.315D+01 :INFO : Block 2 0.641D+00 :INFO : Block 3 0.147D+01 :INFO : Dynamic rescale 0.496D+01 :INFO : Number of Memory Steps 8 Skipping 46 :INFO : Reduction 0.9739 Expected 0.0080 Next 0.0677 All 0.9730 :INFO : Bounds 0.883D-01 0.200D+00 0.148D+01 0.883D-01 :DIRM : MEMORY 8/8 RESCALE 4.958 RED 0.974 PRED 0.008 NEXT 0.068 :INFO : DMIXM and Projections 0.883D-01 0.677D-01 :DIRP : |BROYD|= 0.592D-03 |PRATT|= 0.897D-04 ANGLE= 35.1 DEGREES :DIRB : |BROYD|= 0.275D-02 |PRATT|= 0.452D-03 ANGLE= 21.7 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169180 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482519 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432891 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.625770 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.280 0.000 0.000 367.280 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.280 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.280000000 partial forces ------- FeSe.scf0 -------- --------- :ITE070: 70. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.49575 *10**21 V / m**2 V20 TOT/SRF= 0.42934 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24788 0.00000 0.00000 -0.24788 0.00000 0.00000 0.00000 -0.24788 0.00000 0.00000 -0.24788 0.00000 0.00000 0.00000 0.49575 0.00000 0.00000 0.49575 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 Se VCOUL-ZERO = 0.12972E+00 :EFG002: EFG = -4.42065 *10**21 V / m**2 V20 TOT/SRF= -3.82839 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21032 0.00000 0.00000 2.21032 0.00000 0.00000 0.00000 2.21032 0.00000 0.00000 2.21032 0.00000 0.00000 0.00000 -4.42065 0.00000 0.00000 -4.42065 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.226 0.000 0.000 1790.226 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488682E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488682E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459925E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459925E-03 :DEN : DENSITY INTEGRALS = -6223.868772 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65667 0.65105 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42501 -0.65667 -0.76835 v5,v5c,v5x 0.17189 0.65105 -0.47916 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67783 v5,v5c,v5x 0.07541 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694602 -3.5694602 -3.5609855 -3.5609855 -3.5577087 :EIG00006: -3.5558277 -3.1243351 -3.1242747 -3.1238258 -3.1238049 :EIG00011: -3.1233306 -3.1233306 -3.1232830 -3.1232830 -3.1225952 :EIG00016: -3.1225519 -0.6613092 -0.5700984 -0.0390433 0.0790534 :EIG00021: 0.0954282 0.0954282 0.1523059 0.1592871 0.1592871 :EIG00026: 0.2852135 0.2877184 0.3304417 0.3454485 0.3454485 :EIG00031: 0.3794831 0.4272024 0.5277941 0.5277941 0.5880456 :EIG00036: 0.7363947 0.7982992 0.8923249 0.8923249 0.9149718 :EIG00041: 1.2863611 1.3448257 1.3572984 1.3695068 1.3755244 :EIG00046: 1.3795991 1.3795991 1.4297791 1.4672053 1.4672053 :EIG00051: 1.5864449 1.5864449 1.6774055 1.7094174 1.8900078 :EIG00056: 1.9657630 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082591 0.146895 2.00000000 :BAN00023: 23 0.101099 0.159590 2.00000000 :BAN00024: 24 0.121842 0.179486 2.00000000 :BAN00025: 25 0.157481 0.241681 2.00000000 :BAN00026: 26 0.202830 0.289048 2.00000000 :BAN00027: 27 0.223770 0.300840 2.00000000 :BAN00028: 28 0.225926 0.330442 1.99924070 :BAN00029: 29 0.269867 0.359312 1.92620966 :BAN00030: 30 0.269867 0.359312 1.85917297 :BAN00031: 31 0.307236 0.454344 0.11874362 :BAN00032: 32 0.307501 0.455552 0.09663305 :BAN00033: 33 0.393794 0.527794 0.00000000 :BAN00034: 34 0.393794 0.527794 0.00000000 :BAN00035: 35 0.588046 0.851749 0.00000000 :BAN00036: 36 0.695166 0.862258 0.00000000 :BAN00037: 37 0.771446 0.970831 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83020 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049186 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1830 0.0345 2.1281 4.3101 0.0000 1.3833 1.2370 1.2385 2.3242 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0517 0.3908 0.1033 6.1268 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.574340 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643685 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0436 0.0108 0.7442 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7289 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: 0.1028 0.0780 2.1692 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.448675 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167840398 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5513653214 = 26.1924654074 sum_i Sigma_oo(i)*n(i)/2= 81.9694125731 *n/2= 81.9956264629 :EORB -0.653294395368 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460307823 Ry :2S 001: 2S -59.384877997 Ry :2PP001: 2P* -51.087016997 Ry :2P 001: 2P -50.169600905 Ry :3S 001: 3S -6.055774801 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.986 0.000 0.000 -1422.986 :1S 002: 1S -918.028389176 Ry :2S 002: 2S -117.294068833 Ry :2PP002: 2P* -105.141666790 Ry :2P 002: 2P -102.072284916 Ry :3S 002: 3S -14.906778334 Ry :3PP002: 3P* -10.751476054 Ry :3P 002: 3P -10.319914683 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801611 0.000000 14883.073989 14888.875599 :RTO002: 2 54.279276 0.000000 39112.311268 39166.590543 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142155 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482527 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432881 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169180 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482519 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432891 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000139 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000066 :DIS : CHARGE DISTANCE ( 0.0000139 for atom 1 spin 1) 0.0000102 :BIG check (qbig,qrms,qtot) 0.464D-05 0.769D-05 0.102D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77567 DISTAN 0.101D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.103D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.254D+01 :INFO : Block 2 0.653D+00 :INFO : Block 3 0.142D+01 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 47 :INFO : Reduction 0.1783 Expected 0.0677 Next 0.9825 All 0.0550 :INFO : Bounds 0.177D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.936 RED 0.178 PRED 0.068 NEXT 0.983 :INFO : DMIXM and Projections 0.102D+00 0.983D+00 :DIRP : |BROYD|= 0.225D-04 |PRATT|= 0.205D-04 ANGLE= 8.6 DEGREES :DIRB : |BROYD|= 0.371D-04 |PRATT|= 0.285D-04 ANGLE= 30.3 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169179 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482519 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432892 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.625738 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.240 0.000 0.000 367.240 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.240 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.240000000 partial forces ------- FeSe.scf0 -------- --------- :ITE071: 71. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.49533 *10**21 V / m**2 V20 TOT/SRF= 0.42897 -0.05016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24766 0.00000 0.00000 -0.24766 0.00000 0.00000 0.00000 -0.24766 0.00000 0.00000 -0.24766 0.00000 0.00000 0.00000 0.49533 0.00000 0.00000 0.49533 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 Se VCOUL-ZERO = 0.12972E+00 :EFG002: EFG = -4.42050 *10**21 V / m**2 V20 TOT/SRF= -3.82827 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21025 0.00000 0.00000 2.21025 0.00000 0.00000 0.00000 2.21025 0.00000 0.00000 2.21025 0.00000 0.00000 0.00000 -4.42050 0.00000 0.00000 -4.42050 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.184 0.000 0.000 1790.184 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488660E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488660E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459863E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459863E-03 :DEN : DENSITY INTEGRALS = -6223.868793 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65667 0.65105 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42501 -0.65667 -0.76835 v5,v5c,v5x 0.17189 0.65105 -0.47916 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67783 v5,v5c,v5x 0.07541 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694604 -3.5694604 -3.5609857 -3.5609857 -3.5577079 :EIG00006: -3.5558269 -3.1243353 -3.1242749 -3.1238259 -3.1238050 :EIG00011: -3.1233308 -3.1233308 -3.1232832 -3.1232832 -3.1225953 :EIG00016: -3.1225521 -0.6613093 -0.5700985 -0.0390433 0.0790534 :EIG00021: 0.0954285 0.0954285 0.1523060 0.1592871 0.1592871 :EIG00026: 0.2852139 0.2877186 0.3304415 0.3454488 0.3454488 :EIG00031: 0.3794830 0.4272019 0.5277940 0.5277940 0.5880454 :EIG00036: 0.7363944 0.7982993 0.8923249 0.8923249 0.9149717 :EIG00041: 1.2863607 1.3448255 1.3572983 1.3695065 1.3755242 :EIG00046: 1.3795993 1.3795993 1.4297791 1.4672049 1.4672049 :EIG00051: 1.5864445 1.5864445 1.6774043 1.7094173 1.8900070 :EIG00056: 1.9657628 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082591 0.146895 2.00000000 :BAN00023: 23 0.101098 0.159590 2.00000000 :BAN00024: 24 0.121843 0.179486 2.00000000 :BAN00025: 25 0.157481 0.241682 2.00000000 :BAN00026: 26 0.202830 0.289048 2.00000000 :BAN00027: 27 0.223770 0.300840 2.00000000 :BAN00028: 28 0.225926 0.330442 1.99924224 :BAN00029: 29 0.269867 0.359312 1.92620908 :BAN00030: 30 0.269867 0.359312 1.85917157 :BAN00031: 31 0.307236 0.454344 0.11874372 :BAN00032: 32 0.307501 0.455552 0.09663338 :BAN00033: 33 0.393794 0.527794 0.00000000 :BAN00034: 34 0.393794 0.527794 0.00000000 :BAN00035: 35 0.588045 0.851749 0.00000000 :BAN00036: 36 0.695165 0.862257 0.00000000 :BAN00037: 37 0.771446 0.970831 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83020 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048735 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1824 0.0345 2.1281 4.3101 0.0000 1.3842 1.2341 1.2382 2.3260 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3909 0.1033 6.1263 0.2523 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.439719 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643768 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0437 0.0108 0.7443 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7289 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: 0.1028 0.0781 2.1693 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.485351 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168162814 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5649448597 = 26.1941967299 sum_i Sigma_oo(i)*n(i)/2= 81.980847792 *n/2= 82.015301984 :EORB -0.654190488388 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460305963 Ry :2S 001: 2S -59.384877310 Ry :2PP001: 2P* -51.087016161 Ry :2P 001: 2P -50.169600082 Ry :3S 001: 3S -6.055774652 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.961 0.000 0.000 -1422.961 :1S 002: 1S -918.028389081 Ry :2S 002: 2S -117.294068667 Ry :2PP002: 2P* -105.141666624 Ry :2P 002: 2P -102.072284750 Ry :3S 002: 3S -14.906778495 Ry :3PP002: 3P* -10.751476217 Ry :3P 002: 3P -10.319914853 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801687 0.000000 14883.074088 14888.875775 :RTO002: 2 54.278650 0.000000 39112.311078 39166.589729 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149524 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0478019 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433704 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169179 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482519 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432892 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005808 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000833 :DIS : CHARGE DISTANCE ( 0.0005808 for atom 1 spin 1) 0.0003321 :BIG check (qbig,qrms,qtot) 0.194D-03 0.293D-03 0.332D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.833D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.538D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.253D+01 :INFO : Block 2 0.649D+00 :INFO : Block 3 0.146D+01 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 48 :INFO : Reduction 37.5514 Expected 0.9825 Next 0.0259 All 37.0222 :INFO : Bounds 0.509D-01 0.200D+00 0.386D+01 0.509D-01 :DIRM : MEMORY 8/8 RESCALE 3.934 RED 37.551 PRED 0.983 NEXT 0.026 :INFO : DMIXM and Projections 0.509D-01 0.259D-01 :DIRP : |BROYD|= 0.135D-04 |PRATT|= 0.843D-04 ANGLE= 102.3 DEGREES :DIRB : |BROYD|= 0.366D-04 |PRATT|= 0.528D-03 ANGLE= 139.6 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169178 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482522 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432889 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626956 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.223 0.000 0.000 367.223 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.223 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.223000000 partial forces ------- FeSe.scf0 -------- --------- :ITE072: 72. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.49583 *10**21 V / m**2 V20 TOT/SRF= 0.42940 -0.05016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24792 0.00000 0.00000 -0.24792 0.00000 0.00000 0.00000 -0.24792 0.00000 0.00000 -0.24792 0.00000 0.00000 0.00000 0.49583 0.00000 0.00000 0.49583 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 Se VCOUL-ZERO = 0.12972E+00 :EFG002: EFG = -4.42052 *10**21 V / m**2 V20 TOT/SRF= -3.82829 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21026 0.00000 0.00000 2.21026 0.00000 0.00000 0.00000 2.21026 0.00000 0.00000 2.21026 0.00000 0.00000 0.00000 -4.42052 0.00000 0.00000 -4.42052 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.206 0.000 0.000 1790.206 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488680E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488680E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459910E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459910E-03 :DEN : DENSITY INTEGRALS = -6223.868796 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65667 0.65105 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42501 -0.65667 -0.76835 v5,v5c,v5x 0.17189 0.65105 -0.47916 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67783 v5,v5c,v5x 0.07541 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694594 -3.5694594 -3.5609847 -3.5609847 -3.5577087 :EIG00006: -3.5558278 -3.1243353 -3.1242749 -3.1238260 -3.1238051 :EIG00011: -3.1233308 -3.1233308 -3.1232832 -3.1232832 -3.1225954 :EIG00016: -3.1225521 -0.6613092 -0.5700985 -0.0390432 0.0790539 :EIG00021: 0.0954284 0.0954284 0.1523069 0.1592871 0.1592871 :EIG00026: 0.2852136 0.2877184 0.3304426 0.3454488 0.3454488 :EIG00031: 0.3794841 0.4272022 0.5277940 0.5277940 0.5880455 :EIG00036: 0.7363949 0.7982991 0.8923251 0.8923251 0.9149715 :EIG00041: 1.2863609 1.3448256 1.3572983 1.3695067 1.3755244 :EIG00046: 1.3795994 1.3795994 1.4297791 1.4672050 1.4672050 :EIG00051: 1.5864447 1.5864447 1.6774050 1.7094173 1.8900075 :EIG00056: 1.9657632 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082591 0.146896 2.00000000 :BAN00023: 23 0.101099 0.159591 2.00000000 :BAN00024: 24 0.121843 0.179486 2.00000000 :BAN00025: 25 0.157481 0.241682 2.00000000 :BAN00026: 26 0.202830 0.289048 2.00000000 :BAN00027: 27 0.223771 0.300840 2.00000000 :BAN00028: 28 0.225926 0.330443 1.99923795 :BAN00029: 29 0.269867 0.359312 1.92621078 :BAN00030: 30 0.269867 0.359312 1.85917317 :BAN00031: 31 0.307236 0.454344 0.11874461 :BAN00032: 32 0.307501 0.455552 0.09663348 :BAN00033: 33 0.393795 0.527794 0.00000000 :BAN00034: 34 0.393795 0.527794 0.00000000 :BAN00035: 35 0.588046 0.851749 0.00000000 :BAN00036: 36 0.695166 0.862258 0.00000000 :BAN00037: 37 0.771446 0.970831 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83020 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048735 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1824 0.0345 2.1281 4.3101 0.0000 1.3842 1.2341 1.2381 2.3260 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3909 0.1033 6.1263 0.2523 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.439162 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643768 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0437 0.0108 0.7443 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7289 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: 0.1028 0.0781 2.1693 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.485366 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168154093 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5649448597 = 26.1941967299 sum_i Sigma_oo(i)*n(i)/2= 81.980847792 *n/2= 82.015301984 :EORB -0.654190488388 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460306671 Ry :2S 001: 2S -59.384877244 Ry :2PP001: 2P* -51.087016193 Ry :2P 001: 2P -50.169600106 Ry :3S 001: 3S -6.055774248 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.974 0.000 0.000 -1422.974 :1S 002: 1S -918.028389202 Ry :2S 002: 2S -117.294068834 Ry :2PP002: 2P* -105.141666788 Ry :2P 002: 2P -102.072284914 Ry :3S 002: 3S -14.906778531 Ry :3PP002: 3P* -10.751476251 Ry :3P 002: 3P -10.319914884 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801688 0.000000 14883.074025 14888.875713 :RTO002: 2 54.278651 0.000000 39112.311195 39166.589846 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149530 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0478014 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433707 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169178 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482522 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432889 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005829 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000837 :DIS : CHARGE DISTANCE ( 0.0005829 for atom 1 spin 1) 0.0003333 :BIG check (qbig,qrms,qtot) 0.194D-03 0.294D-03 0.333D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.836D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.541D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.251D+01 :INFO : Block 2 0.645D+00 :INFO : Block 3 0.151D+01 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 49 :INFO : Reduction 1.0042 Expected 0.0259 Next 0.0158 All 1.0053 :INFO : Bounds 0.506D-01 0.200D+00 0.631D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 3.933 RED 1.004 PRED 0.026 NEXT 0.016 :INFO : DMIXM and Projections 0.506D-01 0.158D-01 :DIRP : |BROYD|= 0.108D-03 |PRATT|= 0.840D-04 ANGLE= 88.5 DEGREES :DIRB : |BROYD|= 0.178D-03 |PRATT|= 0.528D-03 ANGLE= 51.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169199 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482508 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432893 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626956 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.232 0.000 0.000 367.232 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.232 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.232000000 partial forces ------- FeSe.scf0 -------- --------- :ITE073: 73. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31461E+00 :EFG001: EFG = 0.49378 *10**21 V / m**2 V20 TOT/SRF= 0.42762 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24689 0.00000 0.00000 -0.24689 0.00000 0.00000 0.00000 -0.24689 0.00000 0.00000 -0.24689 0.00000 0.00000 0.00000 0.49378 0.00000 0.00000 0.49378 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 Se VCOUL-ZERO = 0.12972E+00 :EFG002: EFG = -4.41990 *10**21 V / m**2 V20 TOT/SRF= -3.82775 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20995 0.00000 0.00000 2.20995 0.00000 0.00000 0.00000 2.20995 0.00000 0.00000 2.20995 0.00000 0.00000 0.00000 -4.41990 0.00000 0.00000 -4.41990 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.035 0.000 0.000 1790.035 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488555E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488555E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459609E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459609E-03 :DEN : DENSITY INTEGRALS = -6223.868726 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65666 0.65104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42501 -0.65666 -0.76835 v5,v5c,v5x 0.17189 0.65104 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67783 v5,v5c,v5x 0.07541 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694629 -3.5694629 -3.5609882 -3.5609882 -3.5577078 :EIG00006: -3.5558269 -3.1243363 -3.1242759 -3.1238269 -3.1238060 :EIG00011: -3.1233317 -3.1233317 -3.1232841 -3.1232841 -3.1225963 :EIG00016: -3.1225530 -0.6613100 -0.5700995 -0.0390437 0.0790526 :EIG00021: 0.0954281 0.0954281 0.1523049 0.1592864 0.1592864 :EIG00026: 0.2852133 0.2877176 0.3304393 0.3454482 0.3454482 :EIG00031: 0.3794807 0.4271996 0.5277924 0.5277924 0.5880443 :EIG00036: 0.7363925 0.7982989 0.8923247 0.8923247 0.9149709 :EIG00041: 1.2863589 1.3448247 1.3572976 1.3695053 1.3755230 :EIG00046: 1.3795998 1.3795998 1.4297791 1.4672030 1.4672030 :EIG00051: 1.5864425 1.5864425 1.6773994 1.7094163 1.8900034 :EIG00056: 1.9657618 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082591 0.146894 2.00000000 :BAN00023: 23 0.101097 0.159589 2.00000000 :BAN00024: 24 0.121842 0.179486 2.00000000 :BAN00025: 25 0.157480 0.241681 2.00000000 :BAN00026: 26 0.202829 0.289048 2.00000000 :BAN00027: 27 0.223770 0.300839 2.00000000 :BAN00028: 28 0.225926 0.330439 1.99924802 :BAN00029: 29 0.269866 0.359311 1.92620679 :BAN00030: 30 0.269866 0.359311 1.85916778 :BAN00031: 31 0.307236 0.454342 0.11874369 :BAN00032: 32 0.307501 0.455550 0.09663372 :BAN00033: 33 0.393793 0.527792 0.00000000 :BAN00034: 34 0.393793 0.527792 0.00000000 :BAN00035: 35 0.588044 0.851749 0.00000000 :BAN00036: 36 0.695163 0.862255 0.00000000 :BAN00037: 37 0.771444 0.970830 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83019 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048732 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1824 0.0345 2.1281 4.3101 0.0000 1.3842 1.2341 1.2382 2.3260 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3909 0.1033 6.1263 0.2523 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.440528 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643772 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0437 0.0108 0.7443 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7289 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: 0.1028 0.0781 2.1693 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.485438 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168224965 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5649448597 = 26.1941967299 sum_i Sigma_oo(i)*n(i)/2= 81.980847792 *n/2= 82.015301984 :EORB -0.654190488388 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460301423 Ry :2S 001: 2S -59.384877974 Ry :2PP001: 2P* -51.087016183 Ry :2P 001: 2P -50.169600162 Ry :3S 001: 3S -6.055776517 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.873 0.000 0.000 -1422.873 :1S 002: 1S -918.028389141 Ry :2S 002: 2S -117.294068324 Ry :2PP002: 2P* -105.141666296 Ry :2P 002: 2P -102.072284419 Ry :3S 002: 3S -14.906779443 Ry :3PP002: 3P* -10.751477173 Ry :3P 002: 3P -10.319915837 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801663 0.000000 14883.074584 14888.876248 :RTO002: 2 54.278651 0.000000 39112.310205 39166.588856 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149503 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0477986 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433747 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169199 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482508 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432893 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005677 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000866 :DIS : CHARGE DISTANCE ( 0.0005677 for atom 1 spin 1) 0.0003272 :BIG check (qbig,qrms,qtot) 0.189D-03 0.287D-03 0.327D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77569 DISTAN 0.835D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.531D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.250D+01 :INFO : Block 2 0.642D+00 :INFO : Block 3 0.156D+01 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 50 :INFO : Reduction 0.9902 Expected 0.0158 Next 0.0135 All 0.9813 :INFO : Bounds 0.516D-01 0.200D+00 0.741D+01 0.516D-01 :DIRM : MEMORY 8/8 RESCALE 3.929 RED 0.990 PRED 0.016 NEXT 0.014 :INFO : DMIXM and Projections 0.516D-01 0.135D-01 :DIRP : |BROYD|= 0.392D-04 |PRATT|= 0.855D-04 ANGLE= 81.8 DEGREES :DIRB : |BROYD|= 0.887D-04 |PRATT|= 0.528D-03 ANGLE= 38.6 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169218 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482488 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432903 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626955 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.162 0.000 0.000 367.162 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.162 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.162000000 partial forces ------- FeSe.scf0 -------- --------- :ITE074: 74. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.49260 *10**21 V / m**2 V20 TOT/SRF= 0.42661 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24630 0.00000 0.00000 -0.24630 0.00000 0.00000 0.00000 -0.24630 0.00000 0.00000 -0.24630 0.00000 0.00000 0.00000 0.49260 0.00000 0.00000 0.49260 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 Se VCOUL-ZERO = 0.12972E+00 :EFG002: EFG = -4.41984 *10**21 V / m**2 V20 TOT/SRF= -3.82769 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20992 0.00000 0.00000 2.20992 0.00000 0.00000 0.00000 2.20992 0.00000 0.00000 2.20992 0.00000 0.00000 0.00000 -4.41984 0.00000 0.00000 -4.41984 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.018 0.000 0.000 1790.018 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488495E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488495E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459483E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459483E-03 :DEN : DENSITY INTEGRALS = -6223.868632 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65666 0.65104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42501 -0.65666 -0.76835 v5,v5c,v5x 0.17189 0.65104 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67783 v5,v5c,v5x 0.07541 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694670 -3.5694670 -3.5609924 -3.5609924 -3.5577080 :EIG00006: -3.5558271 -3.1243360 -3.1242756 -3.1238266 -3.1238057 :EIG00011: -3.1233314 -3.1233314 -3.1232838 -3.1232838 -3.1225960 :EIG00016: -3.1225527 -0.6613103 -0.5700998 -0.0390442 0.0790504 :EIG00021: 0.0954272 0.0954272 0.1523013 0.1592858 0.1592858 :EIG00026: 0.2852125 0.2877169 0.3304350 0.3454469 0.3454469 :EIG00031: 0.3794764 0.4271988 0.5277915 0.5277915 0.5880436 :EIG00036: 0.7363904 0.7982987 0.8923239 0.8923239 0.9149710 :EIG00041: 1.2863584 1.3448245 1.3572975 1.3695049 1.3755224 :EIG00046: 1.3795991 1.3795991 1.4297791 1.4672026 1.4672026 :EIG00051: 1.5864420 1.5864420 1.6773972 1.7094157 1.8900018 :EIG00056: 1.9657607 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082590 0.146893 2.00000000 :BAN00023: 23 0.101095 0.159585 2.00000000 :BAN00024: 24 0.121841 0.179485 2.00000000 :BAN00025: 25 0.157479 0.241678 2.00000000 :BAN00026: 26 0.202827 0.289047 2.00000000 :BAN00027: 27 0.223767 0.300838 2.00000000 :BAN00028: 28 0.225925 0.330435 1.99925654 :BAN00029: 29 0.269865 0.359310 1.92619996 :BAN00030: 30 0.269865 0.359310 1.85916117 :BAN00031: 31 0.307234 0.454341 0.11873767 :BAN00032: 32 0.307499 0.455549 0.09663030 :BAN00033: 33 0.393791 0.527792 0.00000000 :BAN00034: 34 0.393791 0.527792 0.00000000 :BAN00035: 35 0.588044 0.851748 0.00000000 :BAN00036: 36 0.695162 0.862255 0.00000000 :BAN00037: 37 0.771444 0.970829 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83019 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048742 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1824 0.0345 2.1281 4.3101 0.0000 1.3842 1.2341 1.2382 2.3260 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3909 0.1033 6.1263 0.2523 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.441709 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643767 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0437 0.0108 0.7443 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7289 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: 0.1028 0.0781 2.1693 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.485371 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168289599 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5649448597 = 26.1941967299 sum_i Sigma_oo(i)*n(i)/2= 81.980847792 *n/2= 82.015301984 :EORB -0.654190488388 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460301756 Ry :2S 001: 2S -59.384880424 Ry :2PP001: 2P* -51.087018370 Ry :2P 001: 2P -50.169602372 Ry :3S 001: 3S -6.055779465 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.861 0.000 0.000 -1422.861 :1S 002: 1S -918.028388614 Ry :2S 002: 2S -117.294067641 Ry :2PP002: 2P* -105.141665623 Ry :2P 002: 2P -102.072283745 Ry :3S 002: 3S -14.906779135 Ry :3PP002: 3P* -10.751476869 Ry :3P 002: 3P -10.319915542 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801664 0.000000 14883.074785 14888.876450 :RTO002: 2 54.278651 0.000000 39112.309860 39166.588511 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149394 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0478090 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433698 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169218 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482488 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432903 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005543 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000815 :DIS : CHARGE DISTANCE ( 0.0005543 for atom 1 spin 1) 0.0003179 :BIG check (qbig,qrms,qtot) 0.185D-03 0.280D-03 0.318D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77569 DISTAN 0.830D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.522D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.248D+01 :INFO : Block 2 0.638D+00 :INFO : Block 3 0.162D+01 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 51 :INFO : Reduction 0.9879 Expected 0.0135 Next 0.0133 All 0.9827 :INFO : Bounds 0.525D-01 0.200D+00 0.749D+01 0.525D-01 :DIRM : MEMORY 8/8 RESCALE 3.924 RED 0.988 PRED 0.014 NEXT 0.013 :INFO : DMIXM and Projections 0.525D-01 0.133D-01 :DIRP : |BROYD|= 0.237D-05 |PRATT|= 0.863D-04 ANGLE= 63.9 DEGREES :DIRB : |BROYD|= 0.710D-05 |PRATT|= 0.528D-03 ANGLE= 35.3 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169221 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482486 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432903 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626957 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.157 0.000 0.000 367.157 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.157 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.157000000 partial forces ------- FeSe.scf0 -------- --------- :ITE075: 75. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.49251 *10**21 V / m**2 V20 TOT/SRF= 0.42653 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24626 0.00000 0.00000 -0.24626 0.00000 0.00000 0.00000 -0.24626 0.00000 0.00000 -0.24626 0.00000 0.00000 0.00000 0.49251 0.00000 0.00000 0.49251 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 Se VCOUL-ZERO = 0.12972E+00 :EFG002: EFG = -4.41986 *10**21 V / m**2 V20 TOT/SRF= -3.82771 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20993 0.00000 0.00000 2.20993 0.00000 0.00000 0.00000 2.20993 0.00000 0.00000 2.20993 0.00000 0.00000 0.00000 -4.41986 0.00000 0.00000 -4.41986 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.023 0.000 0.000 1790.023 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488489E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488489E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459475E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459475E-03 :DEN : DENSITY INTEGRALS = -6223.868620 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65666 0.65104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42501 -0.65666 -0.76835 v5,v5c,v5x 0.17189 0.65104 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67783 v5,v5c,v5x 0.07541 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694674 -3.5694674 -3.5609927 -3.5609927 -3.5577080 :EIG00006: -3.5558271 -3.1243361 -3.1242756 -3.1238266 -3.1238057 :EIG00011: -3.1233314 -3.1233314 -3.1232839 -3.1232839 -3.1225960 :EIG00016: -3.1225527 -0.6613104 -0.5700998 -0.0390442 0.0790501 :EIG00021: 0.0954271 0.0954271 0.1523010 0.1592857 0.1592857 :EIG00026: 0.2852124 0.2877168 0.3304346 0.3454467 0.3454467 :EIG00031: 0.3794760 0.4271987 0.5277915 0.5277915 0.5880436 :EIG00036: 0.7363902 0.7982987 0.8923238 0.8923238 0.9149711 :EIG00041: 1.2863583 1.3448245 1.3572975 1.3695049 1.3755223 :EIG00046: 1.3795990 1.3795990 1.4297791 1.4672026 1.4672026 :EIG00051: 1.5864420 1.5864420 1.6773971 1.7094156 1.8900017 :EIG00056: 1.9657606 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082590 0.146893 2.00000000 :BAN00023: 23 0.101095 0.159585 2.00000000 :BAN00024: 24 0.121841 0.179485 2.00000000 :BAN00025: 25 0.157479 0.241677 2.00000000 :BAN00026: 26 0.202827 0.289047 2.00000000 :BAN00027: 27 0.223767 0.300838 2.00000000 :BAN00028: 28 0.225925 0.330435 1.99925811 :BAN00029: 29 0.269865 0.359310 1.92619996 :BAN00030: 30 0.269865 0.359310 1.85916172 :BAN00031: 31 0.307234 0.454341 0.11873793 :BAN00032: 32 0.307499 0.455549 0.09663060 :BAN00033: 33 0.393790 0.527791 0.00000000 :BAN00034: 34 0.393790 0.527791 0.00000000 :BAN00035: 35 0.588044 0.851748 0.00000000 :BAN00036: 36 0.695162 0.862255 0.00000000 :BAN00037: 37 0.771443 0.970829 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83019 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048743 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1824 0.0345 2.1281 4.3101 0.0000 1.3842 1.2341 1.2382 2.3260 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3909 0.1033 6.1263 0.2523 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.441812 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643767 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0437 0.0108 0.7443 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7289 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: 0.1028 0.0781 2.1693 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.485364 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168296660 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5649448597 = 26.1941967299 sum_i Sigma_oo(i)*n(i)/2= 81.980847792 *n/2= 82.015301984 :EORB -0.654190488388 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460301832 Ry :2S 001: 2S -59.384880617 Ry :2PP001: 2P* -51.087018548 Ry :2P 001: 2P -50.169602552 Ry :3S 001: 3S -6.055779720 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.864 0.000 0.000 -1422.864 :1S 002: 1S -918.028388667 Ry :2S 002: 2S -117.294067675 Ry :2PP002: 2P* -105.141665660 Ry :2P 002: 2P -102.072283781 Ry :3S 002: 3S -14.906779156 Ry :3PP002: 3P* -10.751476890 Ry :3P 002: 3P -10.319915563 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801666 0.000000 14883.074796 14888.876462 :RTO002: 2 54.278652 0.000000 39112.309844 39166.588495 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149379 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0478102 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433694 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169221 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482486 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432903 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005531 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000811 :DIS : CHARGE DISTANCE ( 0.0005531 for atom 1 spin 1) 0.0003171 :BIG check (qbig,qrms,qtot) 0.184D-03 0.280D-03 0.317D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77569 DISTAN 0.829D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.521D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.247D+01 :INFO : Block 2 0.634D+00 :INFO : Block 3 0.169D+01 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 52 :INFO : Reduction 0.9988 Expected 0.0133 Next 0.0134 All 0.9985 :INFO : Bounds 0.526D-01 0.200D+00 0.746D+01 0.526D-01 :DIRM : MEMORY 8/8 RESCALE 3.918 RED 0.999 PRED 0.013 NEXT 0.013 :INFO : DMIXM and Projections 0.526D-01 0.134D-01 :DIRP : |BROYD|= 0.420D-05 |PRATT|= 0.863D-04 ANGLE= 50.8 DEGREES :DIRB : |BROYD|= 0.136D-04 |PRATT|= 0.528D-03 ANGLE= 45.3 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169226 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482486 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432901 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626957 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.159 0.000 0.000 367.159 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.159 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.159000000 partial forces ------- FeSe.scf0 -------- --------- :ITE076: 76. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.49237 *10**21 V / m**2 V20 TOT/SRF= 0.42640 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24618 0.00000 0.00000 -0.24618 0.00000 0.00000 0.00000 -0.24618 0.00000 0.00000 -0.24618 0.00000 0.00000 0.00000 0.49237 0.00000 0.00000 0.49237 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 Se VCOUL-ZERO = 0.12972E+00 :EFG002: EFG = -4.41991 *10**21 V / m**2 V20 TOT/SRF= -3.82776 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20996 0.00000 0.00000 2.20996 0.00000 0.00000 0.00000 2.20996 0.00000 0.00000 2.20996 0.00000 0.00000 0.00000 -4.41991 0.00000 0.00000 -4.41991 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.034 0.000 0.000 1790.034 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488475E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488475E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459465E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459465E-03 :DEN : DENSITY INTEGRALS = -6223.868602 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65666 0.65104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42501 -0.65666 -0.76835 v5,v5c,v5x 0.17189 0.65104 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67783 v5,v5c,v5x 0.07541 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694677 -3.5694677 -3.5609931 -3.5609931 -3.5577078 :EIG00006: -3.5558268 -3.1243363 -3.1242759 -3.1238269 -3.1238060 :EIG00011: -3.1233317 -3.1233317 -3.1232841 -3.1232841 -3.1225962 :EIG00016: -3.1225530 -0.6613105 -0.5701000 -0.0390443 0.0790498 :EIG00021: 0.0954271 0.0954271 0.1523006 0.1592856 0.1592856 :EIG00026: 0.2852125 0.2877169 0.3304342 0.3454467 0.3454467 :EIG00031: 0.3794756 0.4271987 0.5277914 0.5277914 0.5880434 :EIG00036: 0.7363900 0.7982987 0.8923237 0.8923237 0.9149711 :EIG00041: 1.2863583 1.3448246 1.3572975 1.3695048 1.3755223 :EIG00046: 1.3795988 1.3795988 1.4297790 1.4672025 1.4672025 :EIG00051: 1.5864420 1.5864420 1.6773969 1.7094156 1.8900014 :EIG00056: 1.9657605 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082590 0.146893 2.00000000 :BAN00023: 23 0.101095 0.159585 2.00000000 :BAN00024: 24 0.121840 0.179485 2.00000000 :BAN00025: 25 0.157479 0.241677 2.00000000 :BAN00026: 26 0.202827 0.289047 2.00000000 :BAN00027: 27 0.223767 0.300838 2.00000000 :BAN00028: 28 0.225925 0.330434 1.99925985 :BAN00029: 29 0.269864 0.359310 1.92619967 :BAN00030: 30 0.269864 0.359310 1.85916169 :BAN00031: 31 0.307234 0.454341 0.11873791 :BAN00032: 32 0.307499 0.455548 0.09663079 :BAN00033: 33 0.393790 0.527791 0.00000000 :BAN00034: 34 0.393790 0.527791 0.00000000 :BAN00035: 35 0.588043 0.851748 0.00000000 :BAN00036: 36 0.695162 0.862254 0.00000000 :BAN00037: 37 0.771443 0.970829 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83019 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048744 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1824 0.0345 2.1281 4.3101 0.0000 1.3842 1.2341 1.2382 2.3260 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3909 0.1033 6.1263 0.2523 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.441982 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643767 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0437 0.0108 0.7443 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7289 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: 0.1028 0.0781 2.1693 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.485368 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168306337 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5649448597 = 26.1941967299 sum_i Sigma_oo(i)*n(i)/2= 81.980847792 *n/2= 82.015301984 :EORB -0.654190488388 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460301554 Ry :2S 001: 2S -59.384880523 Ry :2PP001: 2P* -51.087018428 Ry :2P 001: 2P -50.169602433 Ry :3S 001: 3S -6.055779849 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.870 0.000 0.000 -1422.870 :1S 002: 1S -918.028389039 Ry :2S 002: 2S -117.294067991 Ry :2PP002: 2P* -105.141665984 Ry :2P 002: 2P -102.072284104 Ry :3S 002: 3S -14.906779398 Ry :3PP002: 3P* -10.751477131 Ry :3P 002: 3P -10.319915802 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801665 0.000000 14883.074808 14888.876473 :RTO002: 2 54.278657 0.000000 39112.309826 39166.588483 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149373 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0478104 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433694 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169226 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482486 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432901 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005530 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000812 :DIS : CHARGE DISTANCE ( 0.0005530 for atom 1 spin 1) 0.0003171 :BIG check (qbig,qrms,qtot) 0.184D-03 0.279D-03 0.317D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77569 DISTAN 0.827D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.520D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.245D+01 :INFO : Block 2 0.631D+00 :INFO : Block 3 0.177D+01 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 53 :INFO : Reduction 0.9980 Expected 0.0134 Next 0.0067 All 0.9984 :INFO : Bounds 0.527D-01 0.200D+00 0.150D+02 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 3.913 RED 0.998 PRED 0.013 NEXT 0.007 :INFO : DMIXM and Projections 0.527D-01 0.668D-02 :DIRP : |BROYD|= 0.613D-04 |PRATT|= 0.861D-04 ANGLE= 62.4 DEGREES :DIRB : |BROYD|= 0.168D-03 |PRATT|= 0.528D-03 ANGLE= 41.6 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169297 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482463 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432888 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626957 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.164 0.000 0.000 367.164 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.164 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.164000000 partial forces ------- FeSe.scf0 -------- --------- :ITE077: 77. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.49057 *10**21 V / m**2 V20 TOT/SRF= 0.42484 -0.05016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24528 0.00000 0.00000 -0.24528 0.00000 0.00000 0.00000 -0.24528 0.00000 0.00000 -0.24528 0.00000 0.00000 0.00000 0.49057 0.00000 0.00000 0.49057 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 Se VCOUL-ZERO = 0.12972E+00 :EFG002: EFG = -4.42044 *10**21 V / m**2 V20 TOT/SRF= -3.82822 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21022 0.00000 0.00000 2.21022 0.00000 0.00000 0.00000 2.21022 0.00000 0.00000 2.21022 0.00000 0.00000 0.00000 -4.42044 0.00000 0.00000 -4.42044 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.158 0.000 0.000 1790.158 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488301E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488301E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459298E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459298E-03 :DEN : DENSITY INTEGRALS = -6223.868305 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65667 0.65104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42502 -0.65667 -0.76834 v5,v5c,v5x 0.17189 0.65104 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67783 v5,v5c,v5x 0.07541 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694745 -3.5694745 -3.5609998 -3.5609998 -3.5577077 :EIG00006: -3.5558268 -3.1243382 -3.1242778 -3.1238288 -3.1238079 :EIG00011: -3.1233335 -3.1233335 -3.1232859 -3.1232859 -3.1225980 :EIG00016: -3.1225547 -0.6613120 -0.5701016 -0.0390457 0.0790454 :EIG00021: 0.0954250 0.0954250 0.1522942 0.1592840 0.1592840 :EIG00026: 0.2852114 0.2877161 0.3304268 0.3454445 0.3454445 :EIG00031: 0.3794685 0.4271975 0.5277900 0.5277900 0.5880416 :EIG00036: 0.7363859 0.7982985 0.8923220 0.8923220 0.9149713 :EIG00041: 1.2863580 1.3448249 1.3572969 1.3695042 1.3755215 :EIG00046: 1.3795968 1.3795968 1.4297785 1.4672021 1.4672021 :EIG00051: 1.5864414 1.5864414 1.6773935 1.7094142 1.8899982 :EIG00056: 1.9657588 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082588 0.146891 2.00000000 :BAN00023: 23 0.101091 0.159579 2.00000000 :BAN00024: 24 0.121838 0.179483 2.00000000 :BAN00025: 25 0.157477 0.241672 2.00000000 :BAN00026: 26 0.202824 0.289046 2.00000000 :BAN00027: 27 0.223762 0.300838 2.00000000 :BAN00028: 28 0.225922 0.330427 1.99928120 :BAN00029: 29 0.269862 0.359308 1.92619362 :BAN00030: 30 0.269862 0.359308 1.85916011 :BAN00031: 31 0.307231 0.454338 0.11873465 :BAN00032: 32 0.307496 0.455546 0.09663041 :BAN00033: 33 0.393787 0.527790 0.00000000 :BAN00034: 34 0.393787 0.527790 0.00000000 :BAN00035: 35 0.588042 0.851747 0.00000000 :BAN00036: 36 0.695160 0.862253 0.00000000 :BAN00037: 37 0.771442 0.970827 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83019 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048760 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1824 0.0345 2.1281 4.3101 0.0000 1.3842 1.2341 1.2382 2.3260 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3909 0.1033 6.1263 0.2523 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.443946 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643760 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0437 0.0108 0.7443 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7289 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: 0.1028 0.0781 2.1693 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.485236 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168470198 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5649448597 = 26.1941967299 sum_i Sigma_oo(i)*n(i)/2= 81.980847792 *n/2= 82.015301984 :EORB -0.654190488388 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460301491 Ry :2S 001: 2S -59.384883304 Ry :2PP001: 2P* -51.087020835 Ry :2P 001: 2P -50.169604874 Ry :3S 001: 3S -6.055784420 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.943 0.000 0.000 -1422.943 :1S 002: 1S -918.028391873 Ry :2S 002: 2S -117.294070215 Ry :2PP002: 2P* -105.141668292 Ry :2P 002: 2P -102.072286401 Ry :3S 002: 3S -14.906781286 Ry :3PP002: 3P* -10.751479017 Ry :3P 002: 3P -10.319917682 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801674 0.000000 14883.075052 14888.876725 :RTO002: 2 54.278704 0.000000 39112.309442 39166.588147 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149167 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0478270 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433632 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169297 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482463 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432888 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005362 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000763 :DIS : CHARGE DISTANCE ( 0.0005362 for atom 1 spin 1) 0.0003062 :BIG check (qbig,qrms,qtot) 0.179D-03 0.271D-03 0.306D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77570 DISTAN 0.806D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.505D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.243D+01 :INFO : Block 2 0.627D+00 :INFO : Block 3 0.187D+01 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 54 :INFO : Reduction 0.9732 Expected 0.0067 Next 0.0086 All 0.9719 :INFO : Bounds 0.542D-01 0.200D+00 0.117D+02 0.542D-01 :DIRM : MEMORY 8/8 RESCALE 3.907 RED 0.973 PRED 0.007 NEXT 0.009 :INFO : DMIXM and Projections 0.542D-01 0.857D-02 :DIRP : |BROYD|= 0.162D-04 |PRATT|= 0.862D-04 ANGLE= 37.7 DEGREES :DIRB : |BROYD|= 0.581D-04 |PRATT|= 0.527D-03 ANGLE= 44.2 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169317 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482465 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432877 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626960 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.215 0.000 0.000 367.215 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.215 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.215000000 partial forces ------- FeSe.scf0 -------- --------- :ITE078: 78. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.49004 *10**21 V / m**2 V20 TOT/SRF= 0.42439 -0.05016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24502 0.00000 0.00000 -0.24502 0.00000 0.00000 0.00000 -0.24502 0.00000 0.00000 -0.24502 0.00000 0.00000 0.00000 0.49004 0.00000 0.00000 0.49004 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 Se VCOUL-ZERO = 0.12972E+00 :EFG002: EFG = -4.42077 *10**21 V / m**2 V20 TOT/SRF= -3.82850 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21038 0.00000 0.00000 2.21038 0.00000 0.00000 0.00000 2.21038 0.00000 0.00000 2.21038 0.00000 0.00000 0.00000 -4.42077 0.00000 0.00000 -4.42077 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.195 0.000 0.000 1790.195 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488240E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488240E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459265E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459265E-03 :DEN : DENSITY INTEGRALS = -6223.868237 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65667 0.65104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42502 -0.65667 -0.76834 v5,v5c,v5x 0.17189 0.65104 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67783 v5,v5c,v5x 0.07541 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694758 -3.5694758 -3.5610012 -3.5610012 -3.5577066 :EIG00006: -3.5558256 -3.1243391 -3.1242787 -3.1238296 -3.1238087 :EIG00011: -3.1233343 -3.1233343 -3.1232867 -3.1232867 -3.1225988 :EIG00016: -3.1225555 -0.6613125 -0.5701021 -0.0390460 0.0790443 :EIG00021: 0.0954249 0.0954249 0.1522928 0.1592837 0.1592837 :EIG00026: 0.2852119 0.2877165 0.3304252 0.3454445 0.3454445 :EIG00031: 0.3794670 0.4271973 0.5277899 0.5277899 0.5880412 :EIG00036: 0.7363850 0.7982987 0.8923215 0.8923215 0.9149716 :EIG00041: 1.2863579 1.3448251 1.3572967 1.3695041 1.3755214 :EIG00046: 1.3795964 1.3795964 1.4297784 1.4672021 1.4672021 :EIG00051: 1.5864413 1.5864413 1.6773930 1.7094140 1.8899975 :EIG00056: 1.9657584 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082588 0.146890 2.00000000 :BAN00023: 23 0.101090 0.159577 2.00000000 :BAN00024: 24 0.121837 0.179482 2.00000000 :BAN00025: 25 0.157477 0.241671 2.00000000 :BAN00026: 26 0.202824 0.289046 2.00000000 :BAN00027: 27 0.223762 0.300838 2.00000000 :BAN00028: 28 0.225922 0.330425 1.99928704 :BAN00029: 29 0.269861 0.359308 1.92619136 :BAN00030: 30 0.269861 0.359308 1.85915810 :BAN00031: 31 0.307231 0.454338 0.11873326 :BAN00032: 32 0.307496 0.455546 0.09663025 :BAN00033: 33 0.393786 0.527790 0.00000000 :BAN00034: 34 0.393786 0.527790 0.00000000 :BAN00035: 35 0.588041 0.851746 0.00000000 :BAN00036: 36 0.695160 0.862253 0.00000000 :BAN00037: 37 0.771442 0.970827 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83019 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048761 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1824 0.0345 2.1281 4.3101 0.0000 1.3841 1.2341 1.2382 2.3260 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3909 0.1033 6.1263 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.444650 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643761 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0437 0.0108 0.7443 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7289 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: 0.1028 0.0781 2.1693 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.485207 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168504906 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5649448597 = 26.1941967299 sum_i Sigma_oo(i)*n(i)/2= 81.980847792 *n/2= 82.015301984 :EORB -0.654190488388 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460301099 Ry :2S 001: 2S -59.384883316 Ry :2PP001: 2P* -51.087020790 Ry :2P 001: 2P -50.169604834 Ry :3S 001: 3S -6.055784930 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.966 0.000 0.000 -1422.966 :1S 002: 1S -918.028393008 Ry :2S 002: 2S -117.294071193 Ry :2PP002: 2P* -105.141669293 Ry :2P 002: 2P -102.072287398 Ry :3S 002: 3S -14.906782141 Ry :3PP002: 3P* -10.751479870 Ry :3P 002: 3P -10.319918533 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801675 0.000000 14883.075070 14888.876745 :RTO002: 2 54.278722 0.000000 39112.309412 39166.588134 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149142 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0478279 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433635 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169317 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482465 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432877 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005350 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000772 :DIS : CHARGE DISTANCE ( 0.0005350 for atom 1 spin 1) 0.0003061 :BIG check (qbig,qrms,qtot) 0.178D-03 0.270D-03 0.306D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77570 DISTAN 0.797D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.502D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.242D+01 :INFO : Block 2 0.623D+00 :INFO : Block 3 0.199D+01 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 55 :INFO : Reduction 0.9911 Expected 0.0086 Next 0.0082 All 0.9928 :INFO : Bounds 0.546D-01 0.200D+00 0.122D+02 0.546D-01 :DIRM : MEMORY 8/8 RESCALE 3.902 RED 0.991 PRED 0.009 NEXT 0.008 :INFO : DMIXM and Projections 0.546D-01 0.820D-02 :DIRP : |BROYD|= 0.104D-04 |PRATT|= 0.858D-04 ANGLE= 26.0 DEGREES :DIRB : |BROYD|= 0.401D-04 |PRATT|= 0.527D-03 ANGLE= 35.8 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169330 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482464 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432871 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626961 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.229 0.000 0.000 367.229 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.229 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.229000000 partial forces ------- FeSe.scf0 -------- --------- :ITE079: 79. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.48969 *10**21 V / m**2 V20 TOT/SRF= 0.42409 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24485 0.00000 0.00000 -0.24485 0.00000 0.00000 0.00000 -0.24485 0.00000 0.00000 -0.24485 0.00000 0.00000 0.00000 0.48969 0.00000 0.00000 0.48969 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 Se VCOUL-ZERO = 0.12972E+00 :EFG002: EFG = -4.42103 *10**21 V / m**2 V20 TOT/SRF= -3.82872 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21051 0.00000 0.00000 2.21051 0.00000 0.00000 0.00000 2.21051 0.00000 0.00000 2.21051 0.00000 0.00000 0.00000 -4.42103 0.00000 0.00000 -4.42103 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.202 0.000 0.000 1790.202 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488199E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488199E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459246E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459246E-03 :DEN : DENSITY INTEGRALS = -6223.868193 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65667 0.65105 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42502 -0.65667 -0.76834 v5,v5c,v5x 0.17189 0.65105 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67783 v5,v5c,v5x 0.07541 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694771 -3.5694771 -3.5610025 -3.5610025 -3.5577062 :EIG00006: -3.5558252 -3.1243392 -3.1242788 -3.1238298 -3.1238089 :EIG00011: -3.1233344 -3.1233344 -3.1232868 -3.1232868 -3.1225989 :EIG00016: -3.1225556 -0.6613127 -0.5701022 -0.0390462 0.0790435 :EIG00021: 0.0954247 0.0954247 0.1522917 0.1592835 0.1592835 :EIG00026: 0.2852120 0.2877166 0.3304237 0.3454443 0.3454443 :EIG00031: 0.3794656 0.4271970 0.5277897 0.5277897 0.5880411 :EIG00036: 0.7363845 0.7982988 0.8923212 0.8923212 0.9149719 :EIG00041: 1.2863579 1.3448251 1.3572966 1.3695040 1.3755213 :EIG00046: 1.3795963 1.3795963 1.4297785 1.4672020 1.4672020 :EIG00051: 1.5864412 1.5864412 1.6773928 1.7094139 1.8899973 :EIG00056: 1.9657580 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082588 0.146890 2.00000000 :BAN00023: 23 0.101090 0.159576 2.00000000 :BAN00024: 24 0.121837 0.179482 2.00000000 :BAN00025: 25 0.157477 0.241670 2.00000000 :BAN00026: 26 0.202823 0.289047 2.00000000 :BAN00027: 27 0.223761 0.300838 2.00000000 :BAN00028: 28 0.225922 0.330424 1.99929156 :BAN00029: 29 0.269861 0.359307 1.92618955 :BAN00030: 30 0.269861 0.359307 1.85915677 :BAN00031: 31 0.307231 0.454338 0.11873216 :BAN00032: 32 0.307496 0.455545 0.09662997 :BAN00033: 33 0.393786 0.527790 0.00000000 :BAN00034: 34 0.393786 0.527790 0.00000000 :BAN00035: 35 0.588041 0.851746 0.00000000 :BAN00036: 36 0.695160 0.862253 0.00000000 :BAN00037: 37 0.771442 0.970826 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83019 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048764 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1824 0.0345 2.1281 4.3101 0.0000 1.3841 1.2341 1.2382 2.3260 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3909 0.1033 6.1263 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.445163 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643760 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0437 0.0108 0.7443 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7289 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: 0.1028 0.0781 2.1693 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.485192 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168525682 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5649448597 = 26.1941967299 sum_i Sigma_oo(i)*n(i)/2= 81.980847792 *n/2= 82.015301984 :EORB -0.654190488388 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460302092 Ry :2S 001: 2S -59.384884348 Ry :2PP001: 2P* -51.087021822 Ry :2P 001: 2P -50.169605866 Ry :3S 001: 3S -6.055785700 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.972 0.000 0.000 -1422.972 :1S 002: 1S -918.028392923 Ry :2S 002: 2S -117.294071110 Ry :2PP002: 2P* -105.141669203 Ry :2P 002: 2P -102.072287310 Ry :3S 002: 3S -14.906782261 Ry :3PP002: 3P* -10.751479990 Ry :3P 002: 3P -10.319918657 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801675 0.000000 14883.075067 14888.876742 :RTO002: 2 54.278728 0.000000 39112.309407 39166.588135 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149106 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0478305 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433627 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169330 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482464 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432871 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005313 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000770 :DIS : CHARGE DISTANCE ( 0.0005313 for atom 1 spin 1) 0.0003041 :BIG check (qbig,qrms,qtot) 0.177D-03 0.268D-03 0.304D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77570 DISTAN 0.791D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.498D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.296D+01 :INFO : Block 2 0.607D+00 :INFO : Block 3 0.241D+01 :INFO : Dynamic rescale 0.488D+01 :INFO : Number of Memory Steps 8 Skipping 56 :INFO : Reduction 0.9925 Expected 0.0082 Next 0.0963 All 0.9929 :INFO : Bounds 0.550D-01 0.200D+00 0.104D+01 0.550D-01 :DIRM : MEMORY 8/8 RESCALE 4.882 RED 0.993 PRED 0.008 NEXT 0.096 :INFO : DMIXM and Projections 0.550D-01 0.963D-01 :DIRP : |BROYD|= 0.159D-02 |PRATT|= 0.107D-03 ANGLE= 26.4 DEGREES :DIRB : |BROYD|= 0.523D-02 |PRATT|= 0.531D-03 ANGLE= 32.6 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170867 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482227 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432339 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626962 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.230 0.000 0.000 367.230 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.230 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.230000000 partial forces ------- FeSe.scf0 -------- --------- :ITE080: 80. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31459E+00 :EFG001: EFG = 0.43937 *10**21 V / m**2 V20 TOT/SRF= 0.38050 -0.05044 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21968 0.00000 0.00000 -0.21968 0.00000 0.00000 0.00000 -0.21968 0.00000 0.00000 -0.21968 0.00000 0.00000 0.00000 0.43937 0.00000 0.00000 0.43937 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.45196 *10**21 V / m**2 V20 TOT/SRF= -3.85551 0.00944 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22598 0.00000 0.00000 2.22598 0.00000 0.00000 0.00000 2.22598 0.00000 0.00000 2.22598 0.00000 0.00000 0.00000 -4.45196 0.00000 0.00000 -4.45196 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.136 0.000 0.000 1791.136 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483286E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483286E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4456335E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4456335E-03 :DEN : DENSITY INTEGRALS = -6223.862588 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65687 0.65106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42520 -0.65687 -0.76832 v5,v5c,v5x 0.17193 0.65106 -0.47913 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07541 0.75322 -0.67780 v5,v5c,v5x 0.07541 0.75322 -0.67780 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5696657 -3.5696657 -3.5611919 -3.5611919 -3.5576428 :EIG00006: -3.5557617 -3.1243499 -3.1242894 -3.1238410 -3.1238201 :EIG00011: -3.1233404 -3.1233404 -3.1232928 -3.1232928 -3.1226028 :EIG00016: -3.1225596 -0.6613278 -0.5701166 -0.0390729 0.0789276 :EIG00021: 0.0954057 0.0954057 0.1521193 0.1592676 0.1592676 :EIG00026: 0.2852315 0.2877321 0.3302169 0.3454139 0.3454139 :EIG00031: 0.3792638 0.4271698 0.5277725 0.5277725 0.5880260 :EIG00036: 0.7363032 0.7983134 0.8922796 0.8922796 0.9150080 :EIG00041: 1.2863496 1.3448292 1.3572916 1.3694927 1.3755070 :EIG00046: 1.3795701 1.3795701 1.4297854 1.4672027 1.4672027 :EIG00051: 1.5864326 1.5864326 1.6773707 1.7094087 1.8899673 :EIG00056: 1.9657065 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082572 0.146848 2.00000000 :BAN00023: 23 0.100996 0.159410 2.00000000 :BAN00024: 24 0.121789 0.179462 2.00000000 :BAN00025: 25 0.157460 0.241543 2.00000000 :BAN00026: 26 0.202767 0.289066 2.00000000 :BAN00027: 27 0.223653 0.300852 2.00000000 :BAN00028: 28 0.225887 0.330217 1.99980797 :BAN00029: 29 0.269817 0.359276 1.92594779 :BAN00030: 30 0.269817 0.359276 1.85902521 :BAN00031: 31 0.307195 0.454289 0.11860605 :BAN00032: 32 0.307461 0.455499 0.09661299 :BAN00033: 33 0.393703 0.527773 0.00000000 :BAN00034: 34 0.393703 0.527773 0.00000000 :BAN00035: 35 0.588026 0.851735 0.00000000 :BAN00036: 36 0.695142 0.862231 0.00000000 :BAN00037: 37 0.771410 0.970786 0.00000000 Energy to separate low and high energystates: -0.08907 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83009 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049148 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1828 0.0345 2.1281 4.3101 0.0000 1.3838 1.2350 1.2387 2.3253 0.0000 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: 0.0621 -0.6220 6.0474 -3.5329 0.0562 -0.6167 0.0065 -0.7526 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: 0.3218 0.0515 0.3908 0.1033 6.1267 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.518051 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643604 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0437 0.0108 0.7443 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3003 -0.5912 0.0145 -0.6868 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0780 2.1691 0.0995 0.0618 0.2131 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.482411 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171274211 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5649448597 = 26.1941967299 sum_i Sigma_oo(i)*n(i)/2= 81.980847792 *n/2= 82.015301984 :EORB -0.654190488388 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460423091 Ry :2S 001: 2S -59.385018110 Ry :2PP001: 2P* -51.087154515 Ry :2P 001: 2P -50.169738641 Ry :3S 001: 3S -6.055894722 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.623 0.000 0.000 -1423.623 :1S 002: 1S -918.028381560 Ry :2S 002: 2S -117.294059007 Ry :2PP002: 2P* -105.141656634 Ry :2P 002: 2P -102.072274807 Ry :3S 002: 3S -14.906789836 Ry :3PP002: 3P* -10.751487622 Ry :3P 002: 3P -10.319926691 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801765 0.000000 14883.075327 14888.877092 :RTO002: 2 54.279371 0.000000 39112.308129 39166.587499 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144546 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482148 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432064 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170867 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482227 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432339 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000445 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000424 :DIS : CHARGE DISTANCE ( 0.0000445 for atom 1 spin 1) 0.0000435 :BIG check (qbig,qrms,qtot) 0.148D-04 0.307D-04 0.435D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77565 DISTAN 0.183D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.406D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.275D+01 :INFO : Block 2 0.629D+00 :INFO : Block 3 0.172D+01 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 57 :INFO : Reduction 0.1731 Expected 0.0963 Next 0.9742 All 0.0906 :INFO : Bounds 0.110D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.444 RED 0.173 PRED 0.096 NEXT 0.974 :INFO : DMIXM and Projections 0.103D+00 0.974D+00 :DIRP : |BROYD|= 0.417D-04 |PRATT|= 0.421D-04 ANGLE= 31.9 DEGREES :DIRB : |BROYD|= 0.122D-03 |PRATT|= 0.896D-04 ANGLE= 41.3 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170953 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482222 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432302 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627034 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.513 0.000 0.000 367.513 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.513 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.513000000 partial forces ------- FeSe.scf0 -------- --------- :ITE081: 81. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.43845 *10**21 V / m**2 V20 TOT/SRF= 0.37971 -0.05044 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21922 0.00000 0.00000 -0.21922 0.00000 0.00000 0.00000 -0.21922 0.00000 0.00000 -0.21922 0.00000 0.00000 0.00000 0.43845 0.00000 0.00000 0.43845 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.45247 *10**21 V / m**2 V20 TOT/SRF= -3.85596 0.00944 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22624 0.00000 0.00000 2.22624 0.00000 0.00000 0.00000 2.22624 0.00000 0.00000 2.22624 0.00000 0.00000 0.00000 -4.45247 0.00000 0.00000 -4.45247 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.113 0.000 0.000 1791.113 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483242E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483242E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4456274E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4456274E-03 :DEN : DENSITY INTEGRALS = -6223.862088 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65688 0.65106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42520 -0.65688 -0.76832 v5,v5c,v5x 0.17193 0.65106 -0.47913 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07541 0.75322 -0.67780 v5,v5c,v5x 0.07541 0.75322 -0.67780 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5696702 -3.5696702 -3.5611964 -3.5611964 -3.5576425 :EIG00006: -3.5557614 -3.1243548 -3.1242943 -3.1238459 -3.1238250 :EIG00011: -3.1233451 -3.1233451 -3.1232975 -3.1232975 -3.1226074 :EIG00016: -3.1225642 -0.6613283 -0.5701173 -0.0390732 0.0789256 :EIG00021: 0.0954051 0.0954051 0.1521159 0.1592670 0.1592670 :EIG00026: 0.2852312 0.2877316 0.3302125 0.3454128 0.3454128 :EIG00031: 0.3792593 0.4271690 0.5277713 0.5277713 0.5880263 :EIG00036: 0.7363022 0.7983133 0.8922791 0.8922791 0.9150083 :EIG00041: 1.2863490 1.3448287 1.3572913 1.3694918 1.3755072 :EIG00046: 1.3795704 1.3795704 1.4297852 1.4672024 1.4672024 :EIG00051: 1.5864321 1.5864321 1.6773729 1.7094090 1.8899686 :EIG00056: 1.9657053 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082571 0.146847 2.00000000 :BAN00023: 23 0.100994 0.159407 2.00000000 :BAN00024: 24 0.121788 0.179461 2.00000000 :BAN00025: 25 0.157459 0.241540 2.00000000 :BAN00026: 26 0.202765 0.289065 2.00000000 :BAN00027: 27 0.223651 0.300851 2.00000000 :BAN00028: 28 0.225886 0.330212 1.99981482 :BAN00029: 29 0.269816 0.359275 1.92594348 :BAN00030: 30 0.269816 0.359275 1.85902378 :BAN00031: 31 0.307194 0.454287 0.11860478 :BAN00032: 32 0.307459 0.455497 0.09661314 :BAN00033: 33 0.393701 0.527771 0.00000000 :BAN00034: 34 0.393701 0.527771 0.00000000 :BAN00035: 35 0.588026 0.851735 0.00000000 :BAN00036: 36 0.695142 0.862231 0.00000000 :BAN00037: 37 0.771409 0.970785 0.00000000 Energy to separate low and high energystates: -0.08907 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83009 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049835 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1836 0.0345 2.1280 4.3101 0.0000 1.3817 1.2376 1.2388 2.3255 0.0000 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: 0.0621 -0.6220 6.0474 -3.5329 0.0562 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1032 6.1275 0.2523 0.0280 0.1459 :VZZ001: EFG INSIDE SPHERE 1 = 0.643748 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643295 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183310.0436 0.0108 0.7441 1.4392 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3003 -0.5912 0.0145 -0.6868 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0779 2.1688 0.0995 0.0618 0.2131 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.456859 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171826696 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5533806003 = 26.192730893 sum_i Sigma_oo(i)*n(i)/2= 81.9711649405 *n/2= 82.0017953163 :EORB -0.653904959616 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460424530 Ry :2S 001: 2S -59.385022022 Ry :2PP001: 2P* -51.087158159 Ry :2P 001: 2P -50.169742307 Ry :3S 001: 3S -6.055897797 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.612 0.000 0.000 -1423.612 :1S 002: 1S -918.028391572 Ry :2S 002: 2S -117.294067829 Ry :2PP002: 2P* -105.141665707 Ry :2P 002: 2P -102.072283844 Ry :3S 002: 3S -14.906794754 Ry :3PP002: 3P* -10.751492519 Ry :3P 002: 3P -10.319931508 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801587 0.000000 14883.075337 14888.876924 :RTO002: 2 54.279697 0.000000 39112.308342 39166.588040 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136970 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0489021 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6428979 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170953 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482222 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432302 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005764 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002992 :DIS : CHARGE DISTANCE ( 0.0005764 for atom 1 spin 1) 0.0004378 :BIG check (qbig,qrms,qtot) 0.192D-03 0.325D-03 0.438D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77564 DISTAN 0.104D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.547D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.274D+01 :INFO : Block 2 0.634D+00 :INFO : Block 3 0.163D+01 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 58 :INFO : Reduction 10.3528 Expected 0.9742 Next 0.0775 All 12.2317 :INFO : Bounds 0.513D-01 0.200D+00 0.129D+01 0.513D-01 :DIRM : MEMORY 8/8 RESCALE 4.399 RED 10.353 PRED 0.974 NEXT 0.078 :INFO : DMIXM and Projections 0.513D-01 0.775D-01 :DIRP : |BROYD|= 0.643D-04 |PRATT|= 0.118D-03 ANGLE= 141.4 DEGREES :DIRB : |BROYD|= 0.199D-03 |PRATT|= 0.547D-03 ANGLE= 135.6 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170983 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482208 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432301 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627140 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.501 0.000 0.000 367.501 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.501 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.501000000 partial forces ------- FeSe.scf0 -------- --------- :ITE082: 82. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31459E+00 :EFG001: EFG = 0.43663 *10**21 V / m**2 V20 TOT/SRF= 0.37813 -0.05046 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21831 0.00000 0.00000 -0.21831 0.00000 0.00000 0.00000 -0.21831 0.00000 0.00000 -0.21831 0.00000 0.00000 0.00000 0.43663 0.00000 0.00000 0.43663 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.45356 *10**21 V / m**2 V20 TOT/SRF= -3.85690 0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22678 0.00000 0.00000 2.22678 0.00000 0.00000 0.00000 2.22678 0.00000 0.00000 2.22678 0.00000 0.00000 0.00000 -4.45356 0.00000 0.00000 -4.45356 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.188 0.000 0.000 1791.188 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483031E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483031E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4456167E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4456167E-03 :DEN : DENSITY INTEGRALS = -6223.862072 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65688 0.65106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42521 -0.65688 -0.76832 v5,v5c,v5x 0.17193 0.65106 -0.47913 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07541 0.75322 -0.67780 v5,v5c,v5x 0.07541 0.75322 -0.67780 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5696770 -3.5696770 -3.5612032 -3.5612032 -3.5576404 :EIG00006: -3.5557594 -3.1243526 -3.1242922 -3.1238438 -3.1238229 :EIG00011: -3.1233428 -3.1233428 -3.1232952 -3.1232952 -3.1226052 :EIG00016: -3.1225619 -0.6613288 -0.5701177 -0.0390743 0.0789211 :EIG00021: 0.0954042 0.0954042 0.1521093 0.1592664 0.1592664 :EIG00026: 0.2852317 0.2877321 0.3302048 0.3454115 0.3454115 :EIG00031: 0.3792520 0.4271682 0.5277710 0.5277710 0.5880253 :EIG00036: 0.7362987 0.7983138 0.8922774 0.8922774 0.9150097 :EIG00041: 1.2863490 1.3448292 1.3572912 1.3694917 1.3755064 :EIG00046: 1.3795688 1.3795688 1.4297855 1.4672026 1.4672026 :EIG00051: 1.5864321 1.5864321 1.6773705 1.7094084 1.8899663 :EIG00056: 1.9657035 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082570 0.146845 2.00000000 :BAN00023: 23 0.100990 0.159400 2.00000000 :BAN00024: 24 0.121786 0.179460 2.00000000 :BAN00025: 25 0.157459 0.241535 2.00000000 :BAN00026: 26 0.202763 0.289066 2.00000000 :BAN00027: 27 0.223647 0.300852 2.00000000 :BAN00028: 28 0.225885 0.330205 1.99982791 :BAN00029: 29 0.269814 0.359274 1.92593574 :BAN00030: 30 0.269814 0.359274 1.85902168 :BAN00031: 31 0.307192 0.454285 0.11860131 :BAN00032: 32 0.307458 0.455495 0.09661335 :BAN00033: 33 0.393698 0.527771 0.00000000 :BAN00034: 34 0.393698 0.527771 0.00000000 :BAN00035: 35 0.588025 0.851734 0.00000000 :BAN00036: 36 0.695141 0.862230 0.00000000 :BAN00037: 37 0.771408 0.970784 0.00000000 Energy to separate low and high energystates: -0.08907 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83008 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049852 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1837 0.0345 2.1280 4.3101 0.0000 1.3817 1.2376 1.2388 2.3255 0.0000 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: 0.0621 -0.6220 6.0474 -3.5329 0.0562 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1032 6.1275 0.2523 0.0280 0.1459 :VZZ001: EFG INSIDE SPHERE 1 = 0.646307 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643287 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183310.0436 0.0108 0.7441 1.4392 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3003 -0.5912 0.0145 -0.6868 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0779 2.1688 0.0995 0.0618 0.2131 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.456746 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171881520 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5533806003 = 26.192730893 sum_i Sigma_oo(i)*n(i)/2= 81.9711649405 *n/2= 82.0017953163 :EORB -0.653904959616 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460429388 Ry :2S 001: 2S -59.385026385 Ry :2PP001: 2P* -51.087162582 Ry :2P 001: 2P -50.169746725 Ry :3S 001: 3S -6.055901733 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.659 0.000 0.000 -1423.659 :1S 002: 1S -918.028385946 Ry :2S 002: 2S -117.294062743 Ry :2PP002: 2P* -105.141660478 Ry :2P 002: 2P -102.072278636 Ry :3S 002: 3S -14.906792472 Ry :3PP002: 3P* -10.751490251 Ry :3P 002: 3P -10.319929297 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801599 0.000000 14883.075365 14888.876964 :RTO002: 2 54.279709 0.000000 39112.308145 39166.587854 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136806 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0489188 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6428895 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170983 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482208 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432301 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005922 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003065 :DIS : CHARGE DISTANCE ( 0.0005922 for atom 1 spin 1) 0.0004493 :BIG check (qbig,qrms,qtot) 0.197D-03 0.333D-03 0.449D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77564 DISTAN 0.107D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.563D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.273D+01 :INFO : Block 2 0.639D+00 :INFO : Block 3 0.155D+01 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 59 :INFO : Reduction 1.0297 Expected 0.0775 Next 0.0310 All 1.0293 :INFO : Bounds 0.499D-01 0.200D+00 0.323D+01 0.499D-01 :DIRM : MEMORY 8/8 RESCALE 4.359 RED 1.030 PRED 0.078 NEXT 0.031 :INFO : DMIXM and Projections 0.499D-01 0.310D-01 :DIRP : |BROYD|= 0.217D-03 |PRATT|= 0.117D-03 ANGLE= 49.2 DEGREES :DIRB : |BROYD|= 0.485D-03 |PRATT|= 0.547D-03 ANGLE= 56.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6171096 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482254 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432198 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627144 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.529 0.000 0.000 367.529 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.529 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.529000000 partial forces ------- FeSe.scf0 -------- --------- :ITE083: 83. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.43914 *10**21 V / m**2 V20 TOT/SRF= 0.38031 -0.05043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21957 0.00000 0.00000 -0.21957 0.00000 0.00000 0.00000 -0.21957 0.00000 0.00000 -0.21957 0.00000 0.00000 0.00000 0.43914 0.00000 0.00000 0.43914 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.45227 *10**21 V / m**2 V20 TOT/SRF= -3.85578 0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22613 0.00000 0.00000 2.22613 0.00000 0.00000 0.00000 2.22613 0.00000 0.00000 2.22613 0.00000 0.00000 0.00000 -4.45227 0.00000 0.00000 -4.45227 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.878 0.000 0.000 1790.878 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483535E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483535E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4456328E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4456328E-03 :DEN : DENSITY INTEGRALS = -6223.861095 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65687 0.65105 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42519 -0.65687 -0.76833 v5,v5c,v5x 0.17192 0.65105 -0.47914 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07541 0.75322 -0.67781 v5,v5c,v5x 0.07541 0.75322 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5696682 -3.5696682 -3.5611944 -3.5611944 -3.5576423 :EIG00006: -3.5557613 -3.1243689 -3.1243085 -3.1238600 -3.1238392 :EIG00011: -3.1233588 -3.1233588 -3.1233112 -3.1233112 -3.1226211 :EIG00016: -3.1225778 -0.6613283 -0.5701180 -0.0390718 0.0789291 :EIG00021: 0.0954063 0.0954063 0.1521201 0.1592674 0.1592674 :EIG00026: 0.2852316 0.2877312 0.3302159 0.3454139 0.3454139 :EIG00031: 0.3792618 0.4271681 0.5277699 0.5277699 0.5880294 :EIG00036: 0.7363066 0.7983128 0.8922809 0.8922809 0.9150072 :EIG00041: 1.2863472 1.3448266 1.3572908 1.3694896 1.3755088 :EIG00046: 1.3795749 1.3795749 1.4297847 1.4672014 1.4672014 :EIG00051: 1.5864310 1.5864310 1.6773831 1.7094113 1.8899767 :EIG00056: 1.9657053 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082572 0.146847 2.00000000 :BAN00023: 23 0.100996 0.159411 2.00000000 :BAN00024: 24 0.121790 0.179462 2.00000000 :BAN00025: 25 0.157460 0.241543 2.00000000 :BAN00026: 26 0.202767 0.289066 2.00000000 :BAN00027: 27 0.223655 0.300851 2.00000000 :BAN00028: 28 0.225890 0.330216 1.99980977 :BAN00029: 29 0.269818 0.359276 1.92594563 :BAN00030: 30 0.269818 0.359276 1.85902178 :BAN00031: 31 0.307196 0.454287 0.11860837 :BAN00032: 32 0.307461 0.455497 0.09661444 :BAN00033: 33 0.393702 0.527770 0.00000000 :BAN00034: 34 0.393702 0.527770 0.00000000 :BAN00035: 35 0.588029 0.851736 0.00000000 :BAN00036: 36 0.695145 0.862232 0.00000000 :BAN00037: 37 0.771408 0.970786 0.00000000 Energy to separate low and high energystates: -0.08907 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83009 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049816 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1836 0.0345 2.1280 4.3101 0.0000 1.3817 1.2376 1.2388 2.3255 0.0000 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: 0.0621 -0.6220 6.0474 -3.5329 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1032 6.1275 0.2523 0.0280 0.1459 :VZZ001: EFG INSIDE SPHERE 1 = 0.643286 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643312 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183310.0436 0.0108 0.7441 1.4393 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0779 2.1688 0.0995 0.0618 0.2131 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.456783 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.172052853 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5533806003 = 26.192730893 sum_i Sigma_oo(i)*n(i)/2= 81.9711649405 *n/2= 82.0017953163 :EORB -0.653904959616 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460419681 Ry :2S 001: 2S -59.385023168 Ry :2PP001: 2P* -51.087158670 Ry :2P 001: 2P -50.169742874 Ry :3S 001: 3S -6.055896822 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.484 0.000 0.000 -1423.484 :1S 002: 1S -918.028421026 Ry :2S 002: 2S -117.294094163 Ry :2PP002: 2P* -105.141692741 Ry :2P 002: 2P -102.072310780 Ry :3S 002: 3S -14.906809165 Ry :3PP002: 3P* -10.751506865 Ry :3P 002: 3P -10.319945605 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801533 0.000000 14883.075218 14888.876751 :RTO002: 2 54.279753 0.000000 39112.309256 39166.589010 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6137002 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0488833 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429152 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6171096 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482254 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432198 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005789 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002781 :DIS : CHARGE DISTANCE ( 0.0005789 for atom 1 spin 1) 0.0004285 :BIG check (qbig,qrms,qtot) 0.193D-03 0.321D-03 0.428D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77558 DISTAN 0.987D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.539D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.273D+01 :INFO : Block 2 0.643D+00 :INFO : Block 3 0.150D+01 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 60 :INFO : Reduction 0.9408 Expected 0.0310 Next 0.0269 All 0.9555 :INFO : Bounds 0.522D-01 0.200D+00 0.372D+01 0.522D-01 :DIRM : MEMORY 8/8 RESCALE 4.330 RED 0.941 PRED 0.031 NEXT 0.027 :INFO : DMIXM and Projections 0.522D-01 0.269D-01 :DIRP : |BROYD|= 0.531D-04 |PRATT|= 0.113D-03 ANGLE= 52.8 DEGREES :DIRB : |BROYD|= 0.114D-03 |PRATT|= 0.546D-03 ANGLE= 49.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6171108 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482258 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432188 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627136 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.394 0.000 0.000 367.394 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.394 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.394000000 partial forces ------- FeSe.scf0 -------- --------- :ITE084: 84. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31461E+00 :EFG001: EFG = 0.43994 *10**21 V / m**2 V20 TOT/SRF= 0.38100 -0.05042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21997 0.00000 0.00000 -0.21997 0.00000 0.00000 0.00000 -0.21997 0.00000 0.00000 -0.21997 0.00000 0.00000 0.00000 0.43994 0.00000 0.00000 0.43994 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.45197 *10**21 V / m**2 V20 TOT/SRF= -3.85552 0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22598 0.00000 0.00000 2.22598 0.00000 0.00000 0.00000 2.22598 0.00000 0.00000 2.22598 0.00000 0.00000 0.00000 -4.45197 0.00000 0.00000 -4.45197 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.867 0.000 0.000 1790.867 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483689E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483689E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4456393E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4456393E-03 :DEN : DENSITY INTEGRALS = -6223.861159 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65686 0.65105 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42519 -0.65686 -0.76833 v5,v5c,v5x 0.17191 0.65105 -0.47914 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07541 0.75322 -0.67781 v5,v5c,v5x 0.07541 0.75322 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5696662 -3.5696662 -3.5611925 -3.5611925 -3.5576435 :EIG00006: -3.5557624 -3.1243689 -3.1243085 -3.1238600 -3.1238391 :EIG00011: -3.1233588 -3.1233588 -3.1233112 -3.1233112 -3.1226210 :EIG00016: -3.1225778 -0.6613279 -0.5701176 -0.0390711 0.0789307 :EIG00021: 0.0954065 0.0954065 0.1521222 0.1592677 0.1592677 :EIG00026: 0.2852310 0.2877308 0.3302183 0.3454141 0.3454141 :EIG00031: 0.3792640 0.4271688 0.5277699 0.5277699 0.5880304 :EIG00036: 0.7363084 0.7983125 0.8922816 0.8922816 0.9150067 :EIG00041: 1.2863474 1.3448262 1.3572910 1.3694896 1.3755095 :EIG00046: 1.3795757 1.3795757 1.4297845 1.4672016 1.4672016 :EIG00051: 1.5864313 1.5864313 1.6773862 1.7094119 1.8899792 :EIG00056: 1.9657058 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082572 0.146848 2.00000000 :BAN00023: 23 0.100997 0.159413 2.00000000 :BAN00024: 24 0.121791 0.179462 2.00000000 :BAN00025: 25 0.157460 0.241544 2.00000000 :BAN00026: 26 0.202768 0.289065 2.00000000 :BAN00027: 27 0.223656 0.300850 2.00000000 :BAN00028: 28 0.225890 0.330218 1.99980699 :BAN00029: 29 0.269818 0.359277 1.92595091 :BAN00030: 30 0.269818 0.359277 1.85902811 :BAN00031: 31 0.307196 0.454287 0.11861329 :BAN00032: 32 0.307461 0.455497 0.09661693 :BAN00033: 33 0.393703 0.527770 0.00000000 :BAN00034: 34 0.393703 0.527770 0.00000000 :BAN00035: 35 0.588030 0.851737 0.00000000 :BAN00036: 36 0.695146 0.862232 0.00000000 :BAN00037: 37 0.771409 0.970786 0.00000000 Energy to separate low and high energystates: -0.08907 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83009 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049814 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1836 0.0345 2.1280 4.3101 0.0000 1.3817 1.2376 1.2388 2.3255 0.0000 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: 0.0621 -0.6220 6.0474 -3.5329 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1032 6.1275 0.2523 0.0280 0.1459 :VZZ001: EFG INSIDE SPHERE 1 = 0.642383 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643314 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183310.0436 0.0108 0.7441 1.4393 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0779 2.1688 0.0995 0.0618 0.2131 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.456764 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.172023310 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5533806003 = 26.192730893 sum_i Sigma_oo(i)*n(i)/2= 81.9711649405 *n/2= 82.0017953163 :EORB -0.653904959616 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460417458 Ry :2S 001: 2S -59.385022008 Ry :2PP001: 2P* -51.087157387 Ry :2P 001: 2P -50.169741602 Ry :3S 001: 3S -6.055895898 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.478 0.000 0.000 -1423.478 :1S 002: 1S -918.028420778 Ry :2S 002: 2S -117.294094134 Ry :2PP002: 2P* -105.141692682 Ry :2P 002: 2P -102.072310725 Ry :3S 002: 3S -14.906809128 Ry :3PP002: 3P* -10.751506826 Ry :3P 002: 3P -10.319945565 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801530 0.000000 14883.075144 14888.876675 :RTO002: 2 54.279744 0.000000 39112.309441 39166.589185 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6137028 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0488806 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429166 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6171108 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482258 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432188 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005773 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002757 :DIS : CHARGE DISTANCE ( 0.0005773 for atom 1 spin 1) 0.0004265 :BIG check (qbig,qrms,qtot) 0.192D-03 0.320D-03 0.426D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77557 DISTAN 0.970D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.534D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.273D+01 :INFO : Block 2 0.647D+00 :INFO : Block 3 0.145D+01 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 61 :INFO : Reduction 0.9863 Expected 0.0269 Next 0.0189 All 0.9893 :INFO : Bounds 0.527D-01 0.200D+00 0.529D+01 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 4.303 RED 0.986 PRED 0.027 NEXT 0.019 :INFO : DMIXM and Projections 0.527D-01 0.189D-01 :DIRP : |BROYD|= 0.110D-03 |PRATT|= 0.111D-03 ANGLE= 53.0 DEGREES :DIRB : |BROYD|= 0.247D-03 |PRATT|= 0.546D-03 ANGLE= 46.4 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6171115 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482269 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432173 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627136 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.389 0.000 0.000 367.389 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.389 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.389000000 partial forces ------- FeSe.scf0 -------- --------- :ITE085: 85. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31461E+00 :EFG001: EFG = 0.44174 *10**21 V / m**2 V20 TOT/SRF= 0.38255 -0.05041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22087 0.00000 0.00000 -0.22087 0.00000 0.00000 0.00000 -0.22087 0.00000 0.00000 -0.22087 0.00000 0.00000 0.00000 0.44174 0.00000 0.00000 0.44174 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.45132 *10**21 V / m**2 V20 TOT/SRF= -3.85496 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22566 0.00000 0.00000 2.22566 0.00000 0.00000 0.00000 2.22566 0.00000 0.00000 2.22566 0.00000 0.00000 0.00000 -4.45132 0.00000 0.00000 -4.45132 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.891 0.000 0.000 1790.891 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484038E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484038E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4456552E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4456552E-03 :DEN : DENSITY INTEGRALS = -6223.861537 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65686 0.65106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42519 -0.65686 -0.76833 v5,v5c,v5x 0.17191 0.65106 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75322 -0.67781 v5,v5c,v5x 0.07541 0.75322 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5696611 -3.5696611 -3.5611874 -3.5611874 -3.5576454 :EIG00006: -3.5557644 -3.1243664 -3.1243060 -3.1238575 -3.1238366 :EIG00011: -3.1233563 -3.1233563 -3.1233087 -3.1233087 -3.1226186 :EIG00016: -3.1225753 -0.6613269 -0.5701166 -0.0390698 0.0789344 :EIG00021: 0.0954071 0.0954071 0.1521269 0.1592685 0.1592685 :EIG00026: 0.2852302 0.2877302 0.3302240 0.3454150 0.3454150 :EIG00031: 0.3792693 0.4271706 0.5277707 0.5277707 0.5880323 :EIG00036: 0.7363122 0.7983119 0.8922832 0.8922832 0.9150057 :EIG00041: 1.2863483 1.3448256 1.3572914 1.3694898 1.3755109 :EIG00046: 1.3795771 1.3795771 1.4297843 1.4672024 1.4672024 :EIG00051: 1.5864324 1.5864324 1.6773924 1.7094133 1.8899845 :EIG00056: 1.9657072 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082573 0.146849 2.00000000 :BAN00023: 23 0.101000 0.159417 2.00000000 :BAN00024: 24 0.121792 0.179463 2.00000000 :BAN00025: 25 0.157461 0.241548 2.00000000 :BAN00026: 26 0.202769 0.289064 2.00000000 :BAN00027: 27 0.223659 0.300850 2.00000000 :BAN00028: 28 0.225891 0.330224 1.99979508 :BAN00029: 29 0.269819 0.359278 1.92595419 :BAN00030: 30 0.269819 0.359278 1.85902694 :BAN00031: 31 0.307197 0.454289 0.11861232 :BAN00032: 32 0.307462 0.455499 0.09661399 :BAN00033: 33 0.393705 0.527771 0.00000000 :BAN00034: 34 0.393705 0.527771 0.00000000 :BAN00035: 35 0.588032 0.851737 0.00000000 :BAN00036: 36 0.695148 0.862234 0.00000000 :BAN00037: 37 0.771409 0.970788 0.00000000 Energy to separate low and high energystates: -0.08907 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83009 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049807 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1836 0.0345 2.1280 4.3101 0.0000 1.3817 1.2376 1.2388 2.3255 0.0000 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: 0.0621 -0.6220 6.0474 -3.5329 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1032 6.1275 0.2523 0.0280 0.1459 :VZZ001: EFG INSIDE SPHERE 1 = 0.640352 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643316 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183310.0436 0.0108 0.7441 1.4393 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0779 2.1688 0.0995 0.0618 0.2131 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.456752 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171897373 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5533806003 = 26.192730893 sum_i Sigma_oo(i)*n(i)/2= 81.9711649405 *n/2= 82.0017953163 :EORB -0.653904959616 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460411304 Ry :2S 001: 2S -59.385017742 Ry :2PP001: 2P* -51.087152884 Ry :2P 001: 2P -50.169737120 Ry :3S 001: 3S -6.055893105 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.494 0.000 0.000 -1423.494 :1S 002: 1S -918.028414663 Ry :2S 002: 2S -117.294089186 Ry :2PP002: 2P* -105.141687518 Ry :2P 002: 2P -102.072305591 Ry :3S 002: 3S -14.906806574 Ry :3PP002: 3P* -10.751504277 Ry :3P 002: 3P -10.319943061 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801529 0.000000 14883.074964 14888.876493 :RTO002: 2 54.279715 0.000000 39112.309755 39166.589471 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6137121 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0488737 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429188 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6171115 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482269 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432173 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005692 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002708 :DIS : CHARGE DISTANCE ( 0.0005692 for atom 1 spin 1) 0.0004200 :BIG check (qbig,qrms,qtot) 0.190D-03 0.315D-03 0.420D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77555 DISTAN 0.936D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.520D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.273D+01 :INFO : Block 2 0.651D+00 :INFO : Block 3 0.140D+01 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 62 :INFO : Reduction 0.9692 Expected 0.0189 Next 0.0142 All 0.9734 :INFO : Bounds 0.542D-01 0.200D+00 0.704D+01 0.542D-01 :DIRM : MEMORY 8/8 RESCALE 4.279 RED 0.969 PRED 0.019 NEXT 0.014 :INFO : DMIXM and Projections 0.542D-01 0.142D-01 :DIRP : |BROYD|= 0.745D-04 |PRATT|= 0.110D-03 ANGLE= 50.9 DEGREES :DIRB : |BROYD|= 0.179D-03 |PRATT|= 0.546D-03 ANGLE= 41.9 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6171107 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482293 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432154 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627135 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.397 0.000 0.000 367.397 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.397 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.397000000 partial forces ------- FeSe.scf0 -------- --------- :ITE086: 86. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31461E+00 :EFG001: EFG = 0.44306 *10**21 V / m**2 V20 TOT/SRF= 0.38370 -0.05040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22153 0.00000 0.00000 -0.22153 0.00000 0.00000 0.00000 -0.22153 0.00000 0.00000 -0.22153 0.00000 0.00000 0.00000 0.44306 0.00000 0.00000 0.44306 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.45078 *10**21 V / m**2 V20 TOT/SRF= -3.85449 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22539 0.00000 0.00000 2.22539 0.00000 0.00000 0.00000 2.22539 0.00000 0.00000 2.22539 0.00000 0.00000 0.00000 -4.45078 0.00000 0.00000 -4.45078 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.895 0.000 0.000 1790.895 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484298E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484298E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4456668E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4456668E-03 :DEN : DENSITY INTEGRALS = -6223.861801 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65686 0.65106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42518 -0.65686 -0.76833 v5,v5c,v5x 0.17191 0.65106 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75322 -0.67781 v5,v5c,v5x 0.07541 0.75322 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5696553 -3.5696553 -3.5611815 -3.5611815 -3.5576450 :EIG00006: -3.5557640 -3.1243663 -3.1243058 -3.1238574 -3.1238365 :EIG00011: -3.1233562 -3.1233562 -3.1233086 -3.1233086 -3.1226184 :EIG00016: -3.1225752 -0.6613265 -0.5701163 -0.0390688 0.0789380 :EIG00021: 0.0954083 0.0954083 0.1521321 0.1592692 0.1592692 :EIG00026: 0.2852311 0.2877309 0.3302302 0.3454169 0.3454169 :EIG00031: 0.3792753 0.4271718 0.5277717 0.5277717 0.5880336 :EIG00036: 0.7363155 0.7983119 0.8922846 0.8922846 0.9150050 :EIG00041: 1.2863488 1.3448252 1.3572915 1.3694899 1.3755119 :EIG00046: 1.3795785 1.3795785 1.4297840 1.4672027 1.4672027 :EIG00051: 1.5864330 1.5864330 1.6773964 1.7094144 1.8899878 :EIG00056: 1.9657087 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082574 0.146850 2.00000000 :BAN00023: 23 0.101003 0.159422 2.00000000 :BAN00024: 24 0.121794 0.179464 2.00000000 :BAN00025: 25 0.157462 0.241552 2.00000000 :BAN00026: 26 0.202772 0.289065 2.00000000 :BAN00027: 27 0.223663 0.300851 2.00000000 :BAN00028: 28 0.225894 0.330230 1.99978522 :BAN00029: 29 0.269822 0.359279 1.92595912 :BAN00030: 30 0.269822 0.359279 1.85902713 :BAN00031: 31 0.307199 0.454291 0.11861446 :BAN00032: 32 0.307465 0.455500 0.09661407 :BAN00033: 33 0.393708 0.527772 0.00000000 :BAN00034: 34 0.393708 0.527772 0.00000000 :BAN00035: 35 0.588034 0.851738 0.00000000 :BAN00036: 36 0.695150 0.862235 0.00000000 :BAN00037: 37 0.771410 0.970789 0.00000000 Energy to separate low and high energystates: -0.08907 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83010 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049791 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1836 0.0345 2.1280 4.3101 0.0000 1.3817 1.2375 1.2388 2.3256 0.0000 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: 0.0621 -0.6220 6.0474 -3.5329 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1032 6.1275 0.2523 0.0280 0.1459 :VZZ001: EFG INSIDE SPHERE 1 = 0.638795 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643324 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183410.0436 0.0108 0.7441 1.4393 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0779 2.1688 0.0995 0.0618 0.2131 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.456782 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171793488 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5533806003 = 26.192730893 sum_i Sigma_oo(i)*n(i)/2= 81.9711649405 *n/2= 82.0017953163 :EORB -0.653904959616 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460404175 Ry :2S 001: 2S -59.385011834 Ry :2PP001: 2P* -51.087146810 Ry :2P 001: 2P -50.169731061 Ry :3S 001: 3S -6.055888919 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.498 0.000 0.000 -1423.498 :1S 002: 1S -918.028413376 Ry :2S 002: 2S -117.294088337 Ry :2PP002: 2P* -105.141686591 Ry :2P 002: 2P -102.072304674 Ry :3S 002: 3S -14.906806421 Ry :3PP002: 3P* -10.751504123 Ry :3P 002: 3P -10.319942919 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801521 0.000000 14883.074850 14888.876371 :RTO002: 2 54.279707 0.000000 39112.309965 39166.589672 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6137284 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0488575 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429268 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6171107 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482293 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432154 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005525 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002613 :DIS : CHARGE DISTANCE ( 0.0005525 for atom 1 spin 1) 0.0004069 :BIG check (qbig,qrms,qtot) 0.184D-03 0.306D-03 0.407D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77554 DISTAN 0.908D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.505D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.273D+01 :INFO : Block 2 0.655D+00 :INFO : Block 3 0.136D+01 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 63 :INFO : Reduction 0.9712 Expected 0.0142 Next 0.0134 All 0.9721 :INFO : Bounds 0.557D-01 0.200D+00 0.746D+01 0.557D-01 :DIRM : MEMORY 8/8 RESCALE 4.255 RED 0.971 PRED 0.014 NEXT 0.013 :INFO : DMIXM and Projections 0.557D-01 0.134D-01 :DIRP : |BROYD|= 0.490D-04 |PRATT|= 0.109D-03 ANGLE= 47.2 DEGREES :DIRB : |BROYD|= 0.130D-03 |PRATT|= 0.546D-03 ANGLE= 38.7 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6171091 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482313 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432141 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627131 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.397 0.000 0.000 367.397 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.397 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.397000000 partial forces ------- FeSe.scf0 -------- --------- :ITE087: 87. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31461E+00 :EFG001: EFG = 0.44411 *10**21 V / m**2 V20 TOT/SRF= 0.38461 -0.05040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22205 0.00000 0.00000 -0.22205 0.00000 0.00000 0.00000 -0.22205 0.00000 0.00000 -0.22205 0.00000 0.00000 0.00000 0.44411 0.00000 0.00000 0.44411 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.45034 *10**21 V / m**2 V20 TOT/SRF= -3.85411 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22517 0.00000 0.00000 2.22517 0.00000 0.00000 0.00000 2.22517 0.00000 0.00000 2.22517 0.00000 0.00000 0.00000 -4.45034 0.00000 0.00000 -4.45034 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.892 0.000 0.000 1790.892 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484492E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484492E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4456754E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4456754E-03 :DEN : DENSITY INTEGRALS = -6223.861975 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65685 0.65106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42518 -0.65685 -0.76833 v5,v5c,v5x 0.17191 0.65106 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75322 -0.67781 v5,v5c,v5x 0.07541 0.75322 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5696504 -3.5696504 -3.5611766 -3.5611766 -3.5576447 :EIG00006: -3.5557636 -3.1243665 -3.1243061 -3.1238576 -3.1238367 :EIG00011: -3.1233565 -3.1233565 -3.1233089 -3.1233089 -3.1226187 :EIG00016: -3.1225755 -0.6613263 -0.5701162 -0.0390680 0.0789408 :EIG00021: 0.0954093 0.0954093 0.1521364 0.1592697 0.1592697 :EIG00026: 0.2852318 0.2877315 0.3302353 0.3454185 0.3454185 :EIG00031: 0.3792802 0.4271725 0.5277724 0.5277724 0.5880344 :EIG00036: 0.7363180 0.7983118 0.8922856 0.8922856 0.9150044 :EIG00041: 1.2863490 1.3448249 1.3572915 1.3694901 1.3755126 :EIG00046: 1.3795796 1.3795796 1.4297838 1.4672028 1.4672028 :EIG00051: 1.5864333 1.5864333 1.6773989 1.7094150 1.8899899 :EIG00056: 1.9657099 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082575 0.146851 2.00000000 :BAN00023: 23 0.101005 0.159426 2.00000000 :BAN00024: 24 0.121795 0.179465 2.00000000 :BAN00025: 25 0.157462 0.241556 2.00000000 :BAN00026: 26 0.202774 0.289066 2.00000000 :BAN00027: 27 0.223666 0.300851 2.00000000 :BAN00028: 28 0.225895 0.330235 1.99977721 :BAN00029: 29 0.269824 0.359281 1.92596362 :BAN00030: 30 0.269824 0.359281 1.85902778 :BAN00031: 31 0.307201 0.454292 0.11861680 :BAN00032: 32 0.307467 0.455502 0.09661459 :BAN00033: 33 0.393710 0.527772 0.00000000 :BAN00034: 34 0.393710 0.527772 0.00000000 :BAN00035: 35 0.588034 0.851739 0.00000000 :BAN00036: 36 0.695151 0.862236 0.00000000 :BAN00037: 37 0.771411 0.970790 0.00000000 Energy to separate low and high energystates: -0.08907 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83010 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049776 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1836 0.0345 2.1280 4.3101 0.0000 1.3817 1.2375 1.2388 2.3256 0.0000 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: 0.0621 -0.6220 6.0474 -3.5329 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1032 6.1274 0.2523 0.0280 0.1459 :VZZ001: EFG INSIDE SPHERE 1 = 0.637500 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643331 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183410.0436 0.0108 0.7441 1.4393 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0779 2.1688 0.0995 0.0618 0.2131 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.456866 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171717282 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5533806003 = 26.192730893 sum_i Sigma_oo(i)*n(i)/2= 81.9711649405 *n/2= 82.0017953163 :EORB -0.653904959616 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460399268 Ry :2S 001: 2S -59.385007373 Ry :2PP001: 2P* -51.087142282 Ry :2P 001: 2P -50.169726539 Ry :3S 001: 3S -6.055885481 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.498 0.000 0.000 -1423.498 :1S 002: 1S -918.028413293 Ry :2S 002: 2S -117.294088430 Ry :2PP002: 2P* -105.141686654 Ry :2P 002: 2P -102.072304741 Ry :3S 002: 3S -14.906806704 Ry :3PP002: 3P* -10.751504405 Ry :3P 002: 3P -10.319943203 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801514 0.000000 14883.074785 14888.876299 :RTO002: 2 54.279703 0.000000 39112.310095 39166.589798 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6137428 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0488432 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429340 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6171091 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482313 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432141 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005378 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002534 :DIS : CHARGE DISTANCE ( 0.0005378 for atom 1 spin 1) 0.0003956 :BIG check (qbig,qrms,qtot) 0.179D-03 0.297D-03 0.396D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77553 DISTAN 0.887D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.493D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.273D+01 :INFO : Block 2 0.660D+00 :INFO : Block 3 0.133D+01 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 64 :INFO : Reduction 0.9767 Expected 0.0134 Next 0.0138 All 0.9765 :INFO : Bounds 0.571D-01 0.200D+00 0.726D+01 0.571D-01 :DIRM : MEMORY 8/8 RESCALE 4.232 RED 0.977 PRED 0.013 NEXT 0.014 :INFO : DMIXM and Projections 0.571D-01 0.138D-01 :DIRP : |BROYD|= 0.888D-06 |PRATT|= 0.108D-03 ANGLE= 114.4 DEGREES :DIRB : |BROYD|= 0.180D-05 |PRATT|= 0.546D-03 ANGLE= 121.4 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6171091 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482313 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432142 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627129 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.394 0.000 0.000 367.394 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.394 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.394000000 partial forces ------- FeSe.scf0 -------- --------- :ITE088: 88. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31461E+00 :EFG001: EFG = 0.44410 *10**21 V / m**2 V20 TOT/SRF= 0.38460 -0.05040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22205 0.00000 0.00000 -0.22205 0.00000 0.00000 0.00000 -0.22205 0.00000 0.00000 -0.22205 0.00000 0.00000 0.00000 0.44410 0.00000 0.00000 0.44410 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.45035 *10**21 V / m**2 V20 TOT/SRF= -3.85412 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22518 0.00000 0.00000 2.22518 0.00000 0.00000 0.00000 2.22518 0.00000 0.00000 2.22518 0.00000 0.00000 0.00000 -4.45035 0.00000 0.00000 -4.45035 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.892 0.000 0.000 1790.892 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484491E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484491E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4456753E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4456753E-03 :DEN : DENSITY INTEGRALS = -6223.861971 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65685 0.65106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42518 -0.65685 -0.76833 v5,v5c,v5x 0.17191 0.65106 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75322 -0.67781 v5,v5c,v5x 0.07541 0.75322 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5696505 -3.5696505 -3.5611767 -3.5611767 -3.5576447 :EIG00006: -3.5557637 -3.1243665 -3.1243061 -3.1238576 -3.1238367 :EIG00011: -3.1233565 -3.1233565 -3.1233089 -3.1233089 -3.1226187 :EIG00016: -3.1225755 -0.6613263 -0.5701162 -0.0390680 0.0789408 :EIG00021: 0.0954093 0.0954093 0.1521364 0.1592697 0.1592697 :EIG00026: 0.2852317 0.2877315 0.3302353 0.3454185 0.3454185 :EIG00031: 0.3792802 0.4271725 0.5277724 0.5277724 0.5880343 :EIG00036: 0.7363180 0.7983118 0.8922855 0.8922855 0.9150044 :EIG00041: 1.2863490 1.3448249 1.3572915 1.3694901 1.3755125 :EIG00046: 1.3795795 1.3795795 1.4297838 1.4672028 1.4672028 :EIG00051: 1.5864333 1.5864333 1.6773989 1.7094150 1.8899898 :EIG00056: 1.9657098 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082575 0.146851 2.00000000 :BAN00023: 23 0.101005 0.159426 2.00000000 :BAN00024: 24 0.121795 0.179465 2.00000000 :BAN00025: 25 0.157462 0.241556 2.00000000 :BAN00026: 26 0.202774 0.289066 2.00000000 :BAN00027: 27 0.223666 0.300851 2.00000000 :BAN00028: 28 0.225895 0.330235 1.99977730 :BAN00029: 29 0.269824 0.359281 1.92596357 :BAN00030: 30 0.269824 0.359281 1.85902779 :BAN00031: 31 0.307201 0.454292 0.11861677 :BAN00032: 32 0.307467 0.455502 0.09661457 :BAN00033: 33 0.393710 0.527772 0.00000000 :BAN00034: 34 0.393710 0.527772 0.00000000 :BAN00035: 35 0.588034 0.851739 0.00000000 :BAN00036: 36 0.695151 0.862236 0.00000000 :BAN00037: 37 0.771411 0.970790 0.00000000 Energy to separate low and high energystates: -0.08907 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83010 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049776 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1836 0.0345 2.1280 4.3101 0.0000 1.3817 1.2375 1.2388 2.3256 0.0000 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: 0.0621 -0.6220 6.0474 -3.5329 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1032 6.1274 0.2523 0.0280 0.1459 :VZZ001: EFG INSIDE SPHERE 1 = 0.637503 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643331 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183410.0436 0.0108 0.7441 1.4393 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0779 2.1688 0.0995 0.0618 0.2131 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.456836 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171718481 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5533806003 = 26.192730893 sum_i Sigma_oo(i)*n(i)/2= 81.9711649405 *n/2= 82.0017953163 :EORB -0.653904959616 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460399462 Ry :2S 001: 2S -59.385007504 Ry :2PP001: 2P* -51.087142422 Ry :2P 001: 2P -50.169726678 Ry :3S 001: 3S -6.055885547 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.498 0.000 0.000 -1423.498 :1S 002: 1S -918.028413273 Ry :2S 002: 2S -117.294088407 Ry :2PP002: 2P* -105.141686631 Ry :2P 002: 2P -102.072304718 Ry :3S 002: 3S -14.906806688 Ry :3PP002: 3P* -10.751504389 Ry :3P 002: 3P -10.319943187 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801514 0.000000 14883.074786 14888.876300 :RTO002: 2 54.279704 0.000000 39112.310090 39166.589794 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6137429 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0488433 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429338 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6171091 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482313 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432142 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005379 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002536 :DIS : CHARGE DISTANCE ( 0.0005379 for atom 1 spin 1) 0.0003958 :BIG check (qbig,qrms,qtot) 0.179D-03 0.297D-03 0.396D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77553 DISTAN 0.887D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.493D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.273D+01 :INFO : Block 2 0.664D+00 :INFO : Block 3 0.129D+01 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 65 :INFO : Reduction 1.0002 Expected 0.0138 Next 0.0134 All 1.0002 :INFO : Bounds 0.571D-01 0.200D+00 0.747D+01 0.571D-01 :DIRM : MEMORY 8/8 RESCALE 4.208 RED 1.000 PRED 0.014 NEXT 0.013 :INFO : DMIXM and Projections 0.571D-01 0.134D-01 :DIRP : |BROYD|= 0.941D-05 |PRATT|= 0.108D-03 ANGLE= 144.7 DEGREES :DIRB : |BROYD|= 0.351D-04 |PRATT|= 0.546D-03 ANGLE= 137.2 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6171098 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482307 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432144 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627128 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.394 0.000 0.000 367.394 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.394 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.394000000 partial forces ------- FeSe.scf0 -------- --------- :ITE089: 89. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31461E+00 :EFG001: EFG = 0.44379 *10**21 V / m**2 V20 TOT/SRF= 0.38434 -0.05040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22190 0.00000 0.00000 -0.22190 0.00000 0.00000 0.00000 -0.22190 0.00000 0.00000 -0.22190 0.00000 0.00000 0.00000 0.44379 0.00000 0.00000 0.44379 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.45044 *10**21 V / m**2 V20 TOT/SRF= -3.85420 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22522 0.00000 0.00000 2.22522 0.00000 0.00000 0.00000 2.22522 0.00000 0.00000 2.22522 0.00000 0.00000 0.00000 -4.45044 0.00000 0.00000 -4.45044 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.892 0.000 0.000 1790.892 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484433E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484433E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4456729E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4456729E-03 :DEN : DENSITY INTEGRALS = -6223.861971 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65685 0.65106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42518 -0.65685 -0.76833 v5,v5c,v5x 0.17191 0.65106 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75322 -0.67781 v5,v5c,v5x 0.07541 0.75322 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5696514 -3.5696514 -3.5611776 -3.5611776 -3.5576443 :EIG00006: -3.5557633 -3.1243664 -3.1243059 -3.1238575 -3.1238366 :EIG00011: -3.1233563 -3.1233563 -3.1233087 -3.1233087 -3.1226185 :EIG00016: -3.1225753 -0.6613263 -0.5701162 -0.0390681 0.0789402 :EIG00021: 0.0954092 0.0954092 0.1521355 0.1592697 0.1592697 :EIG00026: 0.2852319 0.2877316 0.3302342 0.3454183 0.3454183 :EIG00031: 0.3792791 0.4271724 0.5277724 0.5277724 0.5880343 :EIG00036: 0.7363176 0.7983119 0.8922854 0.8922854 0.9150045 :EIG00041: 1.2863491 1.3448250 1.3572916 1.3694900 1.3755125 :EIG00046: 1.3795794 1.3795794 1.4297838 1.4672028 1.4672028 :EIG00051: 1.5864333 1.5864333 1.6773987 1.7094150 1.8899897 :EIG00056: 1.9657096 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082574 0.146851 2.00000000 :BAN00023: 23 0.101005 0.159426 2.00000000 :BAN00024: 24 0.121795 0.179465 2.00000000 :BAN00025: 25 0.157462 0.241555 2.00000000 :BAN00026: 26 0.202773 0.289066 2.00000000 :BAN00027: 27 0.223665 0.300851 2.00000000 :BAN00028: 28 0.225895 0.330234 1.99977927 :BAN00029: 29 0.269823 0.359281 1.92596244 :BAN00030: 30 0.269823 0.359281 1.85902750 :BAN00031: 31 0.307201 0.454292 0.11861624 :BAN00032: 32 0.307466 0.455502 0.09661455 :BAN00033: 33 0.393710 0.527772 0.00000000 :BAN00034: 34 0.393710 0.527772 0.00000000 :BAN00035: 35 0.588034 0.851739 0.00000000 :BAN00036: 36 0.695151 0.862236 0.00000000 :BAN00037: 37 0.771411 0.970790 0.00000000 Energy to separate low and high energystates: -0.08907 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83010 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049779 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1836 0.0345 2.1280 4.3101 0.0000 1.3817 1.2375 1.2388 2.3256 0.0000 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: 0.0621 -0.6220 6.0474 -3.5329 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1032 6.1274 0.2523 0.0280 0.1459 :VZZ001: EFG INSIDE SPHERE 1 = 0.637880 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643330 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183410.0436 0.0108 0.7441 1.4393 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0779 2.1688 0.0995 0.0618 0.2131 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.456830 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171726605 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5533806003 = 26.192730893 sum_i Sigma_oo(i)*n(i)/2= 81.9711649405 *n/2= 82.0017953163 :EORB -0.653904959616 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460398952 Ry :2S 001: 2S -59.385007555 Ry :2PP001: 2P* -51.087142400 Ry :2P 001: 2P -50.169726662 Ry :3S 001: 3S -6.055886032 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.497 0.000 0.000 -1423.497 :1S 002: 1S -918.028412995 Ry :2S 002: 2S -117.294088174 Ry :2PP002: 2P* -105.141686392 Ry :2P 002: 2P -102.072304480 Ry :3S 002: 3S -14.906806507 Ry :3PP002: 3P* -10.751504208 Ry :3P 002: 3P -10.319943007 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801517 0.000000 14883.074795 14888.876312 :RTO002: 2 54.279703 0.000000 39112.310095 39166.589799 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6137407 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0488458 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429324 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6171098 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482307 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432144 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005403 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002551 :DIS : CHARGE DISTANCE ( 0.0005403 for atom 1 spin 1) 0.0003977 :BIG check (qbig,qrms,qtot) 0.180D-03 0.299D-03 0.398D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77553 DISTAN 0.892D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.496D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.290D+01 :INFO : Block 2 0.646D+00 :INFO : Block 3 0.144D+01 :INFO : Dynamic rescale 0.454D+01 :INFO : Number of Memory Steps 8 Skipping 66 :INFO : Reduction 1.0054 Expected 0.0134 Next 0.0814 All 1.0052 :INFO : Bounds 0.568D-01 0.200D+00 0.123D+01 0.568D-01 :DIRM : MEMORY 8/8 RESCALE 4.540 RED 1.005 PRED 0.013 NEXT 0.081 :INFO : DMIXM and Projections 0.568D-01 0.814D-01 :DIRP : |BROYD|= 0.169D-02 |PRATT|= 0.116D-03 ANGLE= 33.2 DEGREES :DIRB : |BROYD|= 0.555D-02 |PRATT|= 0.548D-03 ANGLE= 36.2 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169796 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483205 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431898 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627129 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.395 0.000 0.000 367.395 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.395 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.395000000 partial forces ------- FeSe.scf0 -------- --------- :ITE090: 90. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31464E+00 :EFG001: EFG = 0.49622 *10**21 V / m**2 V20 TOT/SRF= 0.42974 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24811 0.00000 0.00000 -0.24811 0.00000 0.00000 0.00000 -0.24811 0.00000 0.00000 -0.24811 0.00000 0.00000 0.00000 0.49622 0.00000 0.00000 0.49622 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.43100 *10**21 V / m**2 V20 TOT/SRF= -3.83736 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21550 0.00000 0.00000 2.21550 0.00000 0.00000 0.00000 2.21550 0.00000 0.00000 2.21550 0.00000 0.00000 0.00000 -4.43100 0.00000 0.00000 -4.43100 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.814 0.000 0.000 1790.814 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493425E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493425E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460608E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460608E-03 :DEN : DENSITY INTEGRALS = -6223.865707 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65669 0.65102 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42501 -0.65669 -0.76831 v5,v5c,v5x 0.17185 0.65102 -0.47917 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75325 -0.67783 v5,v5c,v5x 0.07541 0.75325 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694610 -3.5694610 -3.5609865 -3.5609865 -3.5576853 :EIG00006: -3.5558044 -3.1243789 -3.1243184 -3.1238696 -3.1238487 :EIG00011: -3.1233730 -3.1233730 -3.1233255 -3.1233255 -3.1226373 :EIG00016: -3.1225941 -0.6613241 -0.5701178 -0.0390495 0.0790518 :EIG00021: 0.0954372 0.0954372 0.1523135 0.1592846 0.1592846 :EIG00026: 0.2852291 0.2877265 0.3304418 0.3454635 0.3454635 :EIG00031: 0.3794832 0.4271908 0.5277888 0.5277888 0.5880499 :EIG00036: 0.7363997 0.7982993 0.8923228 0.8923228 0.9149768 :EIG00041: 1.2863484 1.3448122 1.3572813 1.3694982 1.3755273 :EIG00046: 1.3796140 1.3796140 1.4297798 1.4671976 1.4671976 :EIG00051: 1.5864338 1.5864338 1.6774417 1.7094261 1.8900270 :EIG00056: 1.9657568 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082598 0.146890 2.00000000 :BAN00023: 23 0.101093 0.159598 2.00000000 :BAN00024: 24 0.121847 0.179487 2.00000000 :BAN00025: 25 0.157478 0.241692 2.00000000 :BAN00026: 26 0.202840 0.289064 2.00000000 :BAN00027: 27 0.223779 0.300846 2.00000000 :BAN00028: 28 0.225948 0.330442 1.99928773 :BAN00029: 29 0.269879 0.359326 1.92619210 :BAN00030: 30 0.269879 0.359326 1.85912155 :BAN00031: 31 0.307257 0.454339 0.11874974 :BAN00032: 32 0.307522 0.455547 0.09664889 :BAN00033: 33 0.393797 0.527789 0.00000000 :BAN00034: 34 0.393797 0.527789 0.00000000 :BAN00035: 35 0.588050 0.851750 0.00000000 :BAN00036: 36 0.695177 0.862257 0.00000000 :BAN00037: 37 0.771437 0.970827 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83020 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049261 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1831 0.0345 2.1280 4.3101 0.0000 1.3821 1.2367 1.2383 2.3260 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0517 0.3907 0.1033 6.1270 0.2524 0.0280 0.1459 :VZZ001: EFG INSIDE SPHERE 1 = 0.571513 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643596 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0779 2.1691 0.0995 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.461198 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169287615 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5533806003 = 26.192730893 sum_i Sigma_oo(i)*n(i)/2= 81.9711649405 *n/2= 82.0017953163 :EORB -0.653904959616 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460367289 Ry :2S 001: 2S -59.384916535 Ry :2PP001: 2P* -51.087058733 Ry :2P 001: 2P -50.169642345 Ry :3S 001: 3S -6.055769696 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.570 0.000 0.000 -1423.570 :1S 002: 1S -918.028429947 Ry :2S 002: 2S -117.294103616 Ry :2PP002: 2P* -105.141701995 Ry :2P 002: 2P -102.072320063 Ry :3S 002: 3S -14.906822091 Ry :3PP002: 3P* -10.751519800 Ry :3P 002: 3P -10.319958612 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801170 0.000000 14883.073344 14888.874514 :RTO002: 2 54.279524 0.000000 39112.310552 39166.590076 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142442 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483281 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431983 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169796 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483205 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431898 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000211 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000181 :DIS : CHARGE DISTANCE ( 0.0000211 for atom 1 spin 1) 0.0000196 :BIG check (qbig,qrms,qtot) 0.703D-05 0.139D-04 0.196D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77556 DISTAN 0.257D-03 % :CHARG: CLM CHARGE TOTAL 3.20606 DISTAN 0.282D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.246D+01 :INFO : Block 2 0.655D+00 :INFO : Block 3 0.141D+01 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 67 :INFO : Reduction 0.2076 Expected 0.0814 Next 0.9818 All 0.0760 :INFO : Bounds 0.114D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.798 RED 0.208 PRED 0.081 NEXT 0.982 :INFO : DMIXM and Projections 0.102D+00 0.982D+00 :DIRP : |BROYD|= 0.354D-04 |PRATT|= 0.502D-04 ANGLE= 59.2 DEGREES :DIRB : |BROYD|= 0.125D-03 |PRATT|= 0.742D-04 ANGLE= 46.7 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169783 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483212 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431896 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627027 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.244 0.000 0.000 367.244 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.244 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.244000000 partial forces ------- FeSe.scf0 -------- --------- :ITE091: 91. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31464E+00 :EFG001: EFG = 0.49619 *10**21 V / m**2 V20 TOT/SRF= 0.42971 -0.05016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24809 0.00000 0.00000 -0.24809 0.00000 0.00000 0.00000 -0.24809 0.00000 0.00000 -0.24809 0.00000 0.00000 0.00000 0.49619 0.00000 0.00000 0.49619 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.43080 *10**21 V / m**2 V20 TOT/SRF= -3.83719 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21540 0.00000 0.00000 2.21540 0.00000 0.00000 0.00000 2.21540 0.00000 0.00000 2.21540 0.00000 0.00000 0.00000 -4.43080 0.00000 0.00000 -4.43080 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.704 0.000 0.000 1790.704 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493553E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493553E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460564E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460564E-03 :DEN : DENSITY INTEGRALS = -6223.865938 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65668 0.65101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42500 -0.65668 -0.76832 v5,v5c,v5x 0.17185 0.65101 -0.47917 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75325 -0.67783 v5,v5c,v5x 0.07541 0.75325 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694565 -3.5694565 -3.5609820 -3.5609820 -3.5576834 :EIG00006: -3.5558025 -3.1243799 -3.1243195 -3.1238707 -3.1238498 :EIG00011: -3.1233738 -3.1233738 -3.1233262 -3.1233262 -3.1226380 :EIG00016: -3.1225947 -0.6613238 -0.5701178 -0.0390482 0.0790550 :EIG00021: 0.0954386 0.0954386 0.1523179 0.1592852 0.1592852 :EIG00026: 0.2852304 0.2877275 0.3304466 0.3454656 0.3454656 :EIG00031: 0.3794877 0.4271908 0.5277892 0.5277892 0.5880504 :EIG00036: 0.7364018 0.7982994 0.8923240 0.8923240 0.9149757 :EIG00041: 1.2863481 1.3448116 1.3572816 1.3694977 1.3755275 :EIG00046: 1.3796156 1.3796156 1.4297795 1.4671968 1.4671968 :EIG00051: 1.5864334 1.5864334 1.6774413 1.7094264 1.8900273 :EIG00056: 1.9657579 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082599 0.146890 2.00000000 :BAN00023: 23 0.101096 0.159602 2.00000000 :BAN00024: 24 0.121849 0.179488 2.00000000 :BAN00025: 25 0.157479 0.241696 2.00000000 :BAN00026: 26 0.202843 0.289065 2.00000000 :BAN00027: 27 0.223783 0.300847 2.00000000 :BAN00028: 28 0.225950 0.330447 1.99927717 :BAN00029: 29 0.269882 0.359328 1.92619620 :BAN00030: 30 0.269882 0.359328 1.85912178 :BAN00031: 31 0.307260 0.454341 0.11875385 :BAN00032: 32 0.307525 0.455548 0.09665100 :BAN00033: 33 0.393800 0.527789 0.00000000 :BAN00034: 34 0.393800 0.527789 0.00000000 :BAN00035: 35 0.588050 0.851751 0.00000000 :BAN00036: 36 0.695178 0.862257 0.00000000 :BAN00037: 37 0.771437 0.970828 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83021 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049120 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1829 0.0345 2.1280 4.3101 0.0000 1.3843 1.2360 1.2367 2.3258 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3908 0.1033 6.1267 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.459045 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643508 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0781 2.1690 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.482809 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169821602 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5628758025 = 26.1938087832 sum_i Sigma_oo(i)*n(i)/2= 81.9785933954 *n/2= 82.0960713557 :EORB -0.666367513902 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460354753 Ry :2S 001: 2S -59.384909345 Ry :2PP001: 2P* -51.087050865 Ry :2P 001: 2P -50.169634538 Ry :3S 001: 3S -6.055766038 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.508 0.000 0.000 -1423.508 :1S 002: 1S -918.028430376 Ry :2S 002: 2S -117.294104270 Ry :2PP002: 2P* -105.141702612 Ry :2P 002: 2P -102.072320684 Ry :3S 002: 3S -14.906822962 Ry :3PP002: 3P* -10.751520666 Ry :3P 002: 3P -10.319959479 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801543 0.000000 14883.073457 14888.875000 :RTO002: 2 54.279142 0.000000 39112.310652 39166.589794 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6147022 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481871 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431103 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169783 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483212 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431896 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004665 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000698 :DIS : CHARGE DISTANCE ( 0.0004665 for atom 1 spin 1) 0.0002681 :BIG check (qbig,qrms,qtot) 0.155D-03 0.236D-03 0.268D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77556 DISTAN 0.847D-03 % :CHARG: CLM CHARGE TOTAL 3.20606 DISTAN 0.442D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.244D+01 :INFO : Block 2 0.650D+00 :INFO : Block 3 0.146D+01 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 68 :INFO : Reduction 11.3396 Expected 0.9818 Next 0.0831 All 11.7640 :INFO : Bounds 0.509D-01 0.200D+00 0.120D+01 0.509D-01 :DIRM : MEMORY 8/8 RESCALE 3.796 RED 11.340 PRED 0.982 NEXT 0.083 :INFO : DMIXM and Projections 0.509D-01 0.831D-01 :DIRP : |BROYD|= 0.176D-04 |PRATT|= 0.827D-04 ANGLE= 111.7 DEGREES :DIRB : |BROYD|= 0.578D-04 |PRATT|= 0.436D-03 ANGLE= 135.5 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169767 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483219 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431898 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.640092 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.196 0.000 0.000 367.196 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.196 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.196000000 partial forces ------- FeSe.scf0 -------- --------- :ITE092: 92. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31464E+00 :EFG001: EFG = 0.49696 *10**21 V / m**2 V20 TOT/SRF= 0.43038 -0.05016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24848 0.00000 0.00000 -0.24848 0.00000 0.00000 0.00000 -0.24848 0.00000 0.00000 -0.24848 0.00000 0.00000 0.00000 0.49696 0.00000 0.00000 0.49696 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.43064 *10**21 V / m**2 V20 TOT/SRF= -3.83705 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21532 0.00000 0.00000 2.21532 0.00000 0.00000 0.00000 2.21532 0.00000 0.00000 2.21532 0.00000 0.00000 0.00000 -4.43064 0.00000 0.00000 -4.43064 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.767 0.000 0.000 1790.767 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493614E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493614E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460637E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460637E-03 :DEN : DENSITY INTEGRALS = -6223.865898 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65669 0.65101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42500 -0.65669 -0.76831 v5,v5c,v5x 0.17185 0.65101 -0.47917 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75325 -0.67783 v5,v5c,v5x 0.07541 0.75325 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694562 -3.5694562 -3.5609817 -3.5609817 -3.5576852 :EIG00006: -3.5558042 -3.1243791 -3.1243187 -3.1238699 -3.1238490 :EIG00011: -3.1233732 -3.1233732 -3.1233256 -3.1233256 -3.1226375 :EIG00016: -3.1225942 -0.6613239 -0.5701178 -0.0390486 0.0790548 :EIG00021: 0.0954382 0.0954382 0.1523180 0.1592851 0.1592851 :EIG00026: 0.2852296 0.2877268 0.3304469 0.3454650 0.3454650 :EIG00031: 0.3794882 0.4271911 0.5277892 0.5277892 0.5880503 :EIG00036: 0.7364018 0.7982991 0.8923239 0.8923239 0.9149759 :EIG00041: 1.2863483 1.3448118 1.3572813 1.3694981 1.3755276 :EIG00046: 1.3796151 1.3796151 1.4297796 1.4671972 1.4671972 :EIG00051: 1.5864336 1.5864336 1.6774418 1.7094263 1.8900275 :EIG00056: 1.9657580 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082599 0.146891 2.00000000 :BAN00023: 23 0.101096 0.159602 2.00000000 :BAN00024: 24 0.121848 0.179488 2.00000000 :BAN00025: 25 0.157479 0.241696 2.00000000 :BAN00026: 26 0.202842 0.289065 2.00000000 :BAN00027: 27 0.223782 0.300846 2.00000000 :BAN00028: 28 0.225950 0.330447 1.99927414 :BAN00029: 29 0.269881 0.359327 1.92619755 :BAN00030: 30 0.269881 0.359327 1.85912373 :BAN00031: 31 0.307259 0.454341 0.11875395 :BAN00032: 32 0.307524 0.455548 0.09665062 :BAN00033: 33 0.393800 0.527789 0.00000000 :BAN00034: 34 0.393800 0.527789 0.00000000 :BAN00035: 35 0.588050 0.851750 0.00000000 :BAN00036: 36 0.695178 0.862257 0.00000000 :BAN00037: 37 0.771438 0.970828 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83021 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049124 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1829 0.0345 2.1280 4.3101 0.0000 1.3843 1.2360 1.2367 2.3258 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3908 0.1033 6.1267 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.458437 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643505 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0780 2.1690 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.482885 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169819718 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5628758025 = 26.1938087832 sum_i Sigma_oo(i)*n(i)/2= 81.9785933954 *n/2= 82.0960713557 :EORB -0.666367513902 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460360987 Ry :2S 001: 2S -59.384911821 Ry :2PP001: 2P* -51.087053812 Ry :2P 001: 2P -50.169637442 Ry :3S 001: 3S -6.055766389 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.545 0.000 0.000 -1423.545 :1S 002: 1S -918.028429562 Ry :2S 002: 2S -117.294103399 Ry :2PP002: 2P* -105.141701745 Ry :2P 002: 2P -102.072319818 Ry :3S 002: 3S -14.906822286 Ry :3PP002: 3P* -10.751519995 Ry :3P 002: 3P -10.319958814 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801550 0.000000 14883.073382 14888.874933 :RTO002: 2 54.279142 0.000000 39112.310581 39166.589724 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146995 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481910 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431078 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169767 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483219 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431898 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004688 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000716 :DIS : CHARGE DISTANCE ( 0.0004688 for atom 1 spin 1) 0.0002702 :BIG check (qbig,qrms,qtot) 0.156D-03 0.237D-03 0.270D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77556 DISTAN 0.852D-03 % :CHARG: CLM CHARGE TOTAL 3.20606 DISTAN 0.445D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.243D+01 :INFO : Block 2 0.647D+00 :INFO : Block 3 0.151D+01 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 69 :INFO : Reduction 1.0061 Expected 0.0831 Next 0.0705 All 1.0063 :INFO : Bounds 0.506D-01 0.200D+00 0.142D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 3.789 RED 1.006 PRED 0.083 NEXT 0.070 :INFO : DMIXM and Projections 0.506D-01 0.705D-01 :DIRP : |BROYD|= 0.105D-03 |PRATT|= 0.825D-04 ANGLE= 63.1 DEGREES :DIRB : |BROYD|= 0.321D-03 |PRATT|= 0.436D-03 ANGLE= 41.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169860 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483169 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431901 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.640094 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.222 0.000 0.000 367.222 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.222 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.222000000 partial forces ------- FeSe.scf0 -------- --------- :ITE093: 93. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31465E+00 :EFG001: EFG = 0.49259 *10**21 V / m**2 V20 TOT/SRF= 0.42659 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24629 0.00000 0.00000 -0.24629 0.00000 0.00000 0.00000 -0.24629 0.00000 0.00000 -0.24629 0.00000 0.00000 0.00000 0.49259 0.00000 0.00000 0.49259 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 Se VCOUL-ZERO = 0.12970E+00 :EFG002: EFG = -4.43164 *10**21 V / m**2 V20 TOT/SRF= -3.83792 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21582 0.00000 0.00000 2.21582 0.00000 0.00000 0.00000 2.21582 0.00000 0.00000 2.21582 0.00000 0.00000 0.00000 -4.43164 0.00000 0.00000 -4.43164 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.460 0.000 0.000 1790.460 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493218E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493218E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460228E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460228E-03 :DEN : DENSITY INTEGRALS = -6223.865954 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65668 0.65101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42500 -0.65668 -0.76832 v5,v5c,v5x 0.17184 0.65101 -0.47916 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67783 v5,v5c,v5x 0.07541 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694610 -3.5694610 -3.5609866 -3.5609866 -3.5576780 :EIG00006: -3.5557971 -3.1243831 -3.1243227 -3.1238738 -3.1238529 :EIG00011: -3.1233760 -3.1233760 -3.1233284 -3.1233284 -3.1226399 :EIG00016: -3.1225966 -0.6613236 -0.5701179 -0.0390469 0.0790540 :EIG00021: 0.0954391 0.0954391 0.1523147 0.1592851 0.1592851 :EIG00026: 0.2852325 0.2877290 0.3304419 0.3454661 0.3454661 :EIG00031: 0.3794824 0.4271891 0.5277881 0.5277881 0.5880503 :EIG00036: 0.7364002 0.7983000 0.8923242 0.8923242 0.9149750 :EIG00041: 1.2863470 1.3448109 1.3572827 1.3694959 1.3755269 :EIG00046: 1.3796169 1.3796169 1.4297792 1.4671950 1.4671950 :EIG00051: 1.5864319 1.5864319 1.6774373 1.7094263 1.8900253 :EIG00056: 1.9657568 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082599 0.146889 2.00000000 :BAN00023: 23 0.101094 0.159599 2.00000000 :BAN00024: 24 0.121848 0.179488 2.00000000 :BAN00025: 25 0.157478 0.241694 2.00000000 :BAN00026: 26 0.202843 0.289068 2.00000000 :BAN00027: 27 0.223782 0.300847 2.00000000 :BAN00028: 28 0.225952 0.330442 1.99929577 :BAN00029: 29 0.269883 0.359328 1.92618808 :BAN00030: 30 0.269883 0.359328 1.85911354 :BAN00031: 31 0.307260 0.454340 0.11875134 :BAN00032: 32 0.307526 0.455547 0.09665127 :BAN00033: 33 0.393799 0.527788 0.00000000 :BAN00034: 34 0.393799 0.527788 0.00000000 :BAN00035: 35 0.588050 0.851751 0.00000000 :BAN00036: 36 0.695177 0.862255 0.00000000 :BAN00037: 37 0.771436 0.970827 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83020 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049117 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1829 0.0345 2.1280 4.3101 0.0000 1.3843 1.2361 1.2367 2.3258 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3908 0.1033 6.1267 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.462025 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643512 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0781 2.1690 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.482498 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169894301 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5628758025 = 26.1938087832 sum_i Sigma_oo(i)*n(i)/2= 81.9785933954 *n/2= 82.0960713557 :EORB -0.666367513902 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460333353 Ry :2S 001: 2S -59.384903199 Ry :2PP001: 2P* -51.087042825 Ry :2P 001: 2P -50.169626666 Ry :3S 001: 3S -6.055767514 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.360 0.000 0.000 -1423.360 :1S 002: 1S -918.028433748 Ry :2S 002: 2S -117.294107760 Ry :2PP002: 2P* -105.141706105 Ry :2P 002: 2P -102.072324176 Ry :3S 002: 3S -14.906825551 Ry :3PP002: 3P* -10.751523236 Ry :3P 002: 3P -10.319962022 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801518 0.000000 14883.073853 14888.875372 :RTO002: 2 54.279139 0.000000 39112.310862 39166.590001 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6147012 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481833 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431146 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169860 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483169 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431901 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004466 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000683 :DIS : CHARGE DISTANCE ( 0.0004466 for atom 1 spin 1) 0.0002575 :BIG check (qbig,qrms,qtot) 0.149D-03 0.226D-03 0.257D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77555 DISTAN 0.822D-03 % :CHARG: CLM CHARGE TOTAL 3.20606 DISTAN 0.426D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.241D+01 :INFO : Block 2 0.643D+00 :INFO : Block 3 0.156D+01 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 70 :INFO : Reduction 0.9609 Expected 0.0705 Next 0.0532 All 0.9572 :INFO : Bounds 0.529D-01 0.200D+00 0.188D+01 0.529D-01 :DIRM : MEMORY 8/8 RESCALE 3.780 RED 0.961 PRED 0.070 NEXT 0.053 :INFO : DMIXM and Projections 0.529D-01 0.532D-01 :DIRP : |BROYD|= 0.106D-03 |PRATT|= 0.830D-04 ANGLE= 79.9 DEGREES :DIRB : |BROYD|= 0.237D-03 |PRATT|= 0.436D-03 ANGLE= 56.4 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169898 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483126 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431925 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.640092 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.100 0.000 0.000 367.100 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.100 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.100000000 partial forces ------- FeSe.scf0 -------- --------- :ITE094: 94. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31465E+00 :EFG001: EFG = 0.49048 *10**21 V / m**2 V20 TOT/SRF= 0.42477 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24524 0.00000 0.00000 -0.24524 0.00000 0.00000 0.00000 -0.24524 0.00000 0.00000 -0.24524 0.00000 0.00000 0.00000 0.49048 0.00000 0.00000 0.49048 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 Se VCOUL-ZERO = 0.12970E+00 :EFG002: EFG = -4.43189 *10**21 V / m**2 V20 TOT/SRF= -3.83813 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21595 0.00000 0.00000 2.21595 0.00000 0.00000 0.00000 2.21595 0.00000 0.00000 2.21595 0.00000 0.00000 0.00000 -4.43189 0.00000 0.00000 -4.43189 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.284 0.000 0.000 1790.284 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493114E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493114E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460019E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460019E-03 :DEN : DENSITY INTEGRALS = -6223.865698 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65667 0.65100 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42499 -0.65667 -0.76832 v5,v5c,v5x 0.17184 0.65100 -0.47916 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67783 v5,v5c,v5x 0.07541 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694658 -3.5694658 -3.5609914 -3.5609914 -3.5576804 :EIG00006: -3.5557994 -3.1243862 -3.1243258 -3.1238769 -3.1238560 :EIG00011: -3.1233783 -3.1233783 -3.1233307 -3.1233307 -3.1226420 :EIG00016: -3.1225987 -0.6613240 -0.5701186 -0.0390463 0.0790534 :EIG00021: 0.0954375 0.0954375 0.1523120 0.1592837 0.1592837 :EIG00026: 0.2852297 0.2877263 0.3304380 0.3454638 0.3454638 :EIG00031: 0.3794777 0.4271869 0.5277851 0.5277851 0.5880490 :EIG00036: 0.7363975 0.7982988 0.8923244 0.8923244 0.9149730 :EIG00041: 1.2863452 1.3448099 1.3572831 1.3694940 1.3755256 :EIG00046: 1.3796175 1.3796175 1.4297788 1.4671926 1.4671926 :EIG00051: 1.5864298 1.5864298 1.6774297 1.7094247 1.8900206 :EIG00056: 1.9657556 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082598 0.146887 2.00000000 :BAN00023: 23 0.101093 0.159596 2.00000000 :BAN00024: 24 0.121847 0.179487 2.00000000 :BAN00025: 25 0.157477 0.241691 2.00000000 :BAN00026: 26 0.202840 0.289065 2.00000000 :BAN00027: 27 0.223780 0.300844 2.00000000 :BAN00028: 28 0.225951 0.330438 1.99930142 :BAN00029: 29 0.269881 0.359326 1.92618514 :BAN00030: 30 0.269881 0.359326 1.85911224 :BAN00031: 31 0.307258 0.454337 0.11875081 :BAN00032: 32 0.307523 0.455545 0.09665039 :BAN00033: 33 0.393795 0.527785 0.00000000 :BAN00034: 34 0.393795 0.527785 0.00000000 :BAN00035: 35 0.588049 0.851751 0.00000000 :BAN00036: 36 0.695173 0.862253 0.00000000 :BAN00037: 37 0.771435 0.970825 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83020 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049124 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1829 0.0345 2.1280 4.3101 0.0000 1.3843 1.2361 1.2367 2.3258 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3908 0.1033 6.1267 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.462810 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643511 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0781 2.1690 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.482180 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170039420 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5628758025 = 26.1938087832 sum_i Sigma_oo(i)*n(i)/2= 81.9785933954 *n/2= 82.0960713557 :EORB -0.666367513902 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460324459 Ry :2S 001: 2S -59.384904944 Ry :2PP001: 2P* -51.087043291 Ry :2P 001: 2P -50.169627245 Ry :3S 001: 3S -6.055771869 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.255 0.000 0.000 -1423.255 :1S 002: 1S -918.028437707 Ry :2S 002: 2S -117.294111403 Ry :2PP002: 2P* -105.141709812 Ry :2P 002: 2P -102.072327873 Ry :3S 002: 3S -14.906828201 Ry :3PP002: 3P* -10.751525872 Ry :3P 002: 3P -10.319964632 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801494 0.000000 14883.074434 14888.875928 :RTO002: 2 54.279135 0.000000 39112.310808 39166.589943 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146883 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481904 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431140 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169898 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483126 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431925 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004176 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000728 :DIS : CHARGE DISTANCE ( 0.0004176 for atom 1 spin 1) 0.0002452 :BIG check (qbig,qrms,qtot) 0.139D-03 0.212D-03 0.245D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77557 DISTAN 0.813D-03 % :CHARG: CLM CHARGE TOTAL 3.20606 DISTAN 0.413D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.239D+01 :INFO : Block 2 0.639D+00 :INFO : Block 3 0.162D+01 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 71 :INFO : Reduction 0.9793 Expected 0.0532 Next 0.0512 All 0.9698 :INFO : Bounds 0.545D-01 0.200D+00 0.195D+01 0.545D-01 :DIRM : MEMORY 8/8 RESCALE 3.767 RED 0.979 PRED 0.053 NEXT 0.051 :INFO : DMIXM and Projections 0.545D-01 0.512D-01 :DIRP : |BROYD|= 0.372D-04 |PRATT|= 0.844D-04 ANGLE= 83.4 DEGREES :DIRB : |BROYD|= 0.765D-04 |PRATT|= 0.436D-03 ANGLE= 65.9 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169901 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483116 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431934 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.640093 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.029 0.000 0.000 367.029 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.029 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.029000000 partial forces ------- FeSe.scf0 -------- --------- :ITE095: 95. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31465E+00 :EFG001: EFG = 0.49000 *10**21 V / m**2 V20 TOT/SRF= 0.42435 -0.05012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24500 0.00000 0.00000 -0.24500 0.00000 0.00000 0.00000 -0.24500 0.00000 0.00000 -0.24500 0.00000 0.00000 0.00000 0.49000 0.00000 0.00000 0.49000 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 Se VCOUL-ZERO = 0.12970E+00 :EFG002: EFG = -4.43188 *10**21 V / m**2 V20 TOT/SRF= -3.83812 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21594 0.00000 0.00000 2.21594 0.00000 0.00000 0.00000 2.21594 0.00000 0.00000 2.21594 0.00000 0.00000 0.00000 -4.43188 0.00000 0.00000 -4.43188 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.276 0.000 0.000 1790.276 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493098E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493098E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459997E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459997E-03 :DEN : DENSITY INTEGRALS = -6223.865587 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65667 0.65100 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42499 -0.65667 -0.76832 v5,v5c,v5x 0.17184 0.65100 -0.47916 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67783 v5,v5c,v5x 0.07541 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694676 -3.5694676 -3.5609932 -3.5609932 -3.5576818 :EIG00006: -3.5558009 -3.1243869 -3.1243265 -3.1238776 -3.1238567 :EIG00011: -3.1233788 -3.1233788 -3.1233313 -3.1233313 -3.1226425 :EIG00016: -3.1225992 -0.6613244 -0.5701190 -0.0390465 0.0790528 :EIG00021: 0.0954367 0.0954367 0.1523108 0.1592831 0.1592831 :EIG00026: 0.2852283 0.2877251 0.3304365 0.3454626 0.3454626 :EIG00031: 0.3794760 0.4271862 0.5277841 0.5277841 0.5880482 :EIG00036: 0.7363962 0.7982983 0.8923243 0.8923243 0.9149724 :EIG00041: 1.2863447 1.3448098 1.3572830 1.3694935 1.3755251 :EIG00046: 1.3796171 1.3796171 1.4297786 1.4671918 1.4671918 :EIG00051: 1.5864292 1.5864292 1.6774267 1.7094239 1.8900185 :EIG00056: 1.9657551 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082597 0.146886 2.00000000 :BAN00023: 23 0.101093 0.159595 2.00000000 :BAN00024: 24 0.121846 0.179486 2.00000000 :BAN00025: 25 0.157476 0.241690 2.00000000 :BAN00026: 26 0.202839 0.289063 2.00000000 :BAN00027: 27 0.223779 0.300843 2.00000000 :BAN00028: 28 0.225950 0.330437 1.99930280 :BAN00029: 29 0.269880 0.359325 1.92618444 :BAN00030: 30 0.269880 0.359325 1.85911262 :BAN00031: 31 0.307256 0.454336 0.11875033 :BAN00032: 32 0.307522 0.455544 0.09664982 :BAN00033: 33 0.393794 0.527784 0.00000000 :BAN00034: 34 0.393794 0.527784 0.00000000 :BAN00035: 35 0.588048 0.851750 0.00000000 :BAN00036: 36 0.695172 0.862252 0.00000000 :BAN00037: 37 0.771434 0.970825 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83020 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049128 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1829 0.0345 2.1280 4.3101 0.0000 1.3843 1.2361 1.2367 2.3258 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0516 0.3908 0.1033 6.1268 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.462882 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643510 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0781 2.1690 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.482119 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170095120 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5628758025 = 26.1938087832 sum_i Sigma_oo(i)*n(i)/2= 81.9785933954 *n/2= 82.0960713557 :EORB -0.666367513902 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460324397 Ry :2S 001: 2S -59.384906648 Ry :2PP001: 2P* -51.087044786 Ry :2P 001: 2P -50.169628759 Ry :3S 001: 3S -6.055773616 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.250 0.000 0.000 -1423.250 :1S 002: 1S -918.028438562 Ry :2S 002: 2S -117.294112112 Ry :2PP002: 2P* -105.141710541 Ry :2P 002: 2P -102.072328599 Ry :3S 002: 3S -14.906828832 Ry :3PP002: 3P* -10.751526501 Ry :3P 002: 3P -10.319965259 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801491 0.000000 14883.074621 14888.876112 :RTO002: 2 54.279140 0.000000 39112.310720 39166.589860 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146819 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481949 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431127 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169901 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483116 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431934 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004098 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000751 :DIS : CHARGE DISTANCE ( 0.0004098 for atom 1 spin 1) 0.0002424 :BIG check (qbig,qrms,qtot) 0.137D-03 0.208D-03 0.242D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77559 DISTAN 0.811D-03 % :CHARG: CLM CHARGE TOTAL 3.20606 DISTAN 0.409D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.237D+01 :INFO : Block 2 0.636D+00 :INFO : Block 3 0.169D+01 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 72 :INFO : Reduction 0.9946 Expected 0.0512 Next 0.0269 All 0.9917 :INFO : Bounds 0.550D-01 0.200D+00 0.371D+01 0.550D-01 :DIRM : MEMORY 8/8 RESCALE 3.752 RED 0.995 PRED 0.051 NEXT 0.027 :INFO : DMIXM and Projections 0.550D-01 0.269D-01 :DIRP : |BROYD|= 0.168D-03 |PRATT|= 0.845D-04 ANGLE= 64.0 DEGREES :DIRB : |BROYD|= 0.349D-03 |PRATT|= 0.436D-03 ANGLE= 48.9 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169886 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483116 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431941 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.640095 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.026 0.000 0.000 367.026 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.026 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.026000000 partial forces ------- FeSe.scf0 -------- --------- :ITE096: 96. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31464E+00 :EFG001: EFG = 0.48610 *10**21 V / m**2 V20 TOT/SRF= 0.42098 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24305 0.00000 0.00000 -0.24305 0.00000 0.00000 0.00000 -0.24305 0.00000 0.00000 -0.24305 0.00000 0.00000 0.00000 0.48610 0.00000 0.00000 0.48610 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 Se VCOUL-ZERO = 0.12970E+00 :EFG002: EFG = -4.43222 *10**21 V / m**2 V20 TOT/SRF= -3.83841 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21611 0.00000 0.00000 2.21611 0.00000 0.00000 0.00000 2.21611 0.00000 0.00000 2.21611 0.00000 0.00000 0.00000 -4.43222 0.00000 0.00000 -4.43222 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.592 0.000 0.000 1790.592 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492623E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492623E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460092E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460092E-03 :DEN : DENSITY INTEGRALS = -6223.865337 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65668 0.65101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42500 -0.65668 -0.76832 v5,v5c,v5x 0.17185 0.65101 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67783 v5,v5c,v5x 0.07541 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694772 -3.5694772 -3.5610028 -3.5610028 -3.5576779 :EIG00006: -3.5557970 -3.1243881 -3.1243277 -3.1238788 -3.1238579 :EIG00011: -3.1233802 -3.1233802 -3.1233327 -3.1233327 -3.1226440 :EIG00016: -3.1226007 -0.6613281 -0.5701227 -0.0390493 0.0790449 :EIG00021: 0.0954338 0.0954338 0.1522995 0.1592800 0.1592800 :EIG00026: 0.2852291 0.2877261 0.3304254 0.3454605 0.3454605 :EIG00031: 0.3794645 0.4271838 0.5277827 0.5277827 0.5880425 :EIG00036: 0.7363875 0.7982989 0.8923204 0.8923204 0.9149735 :EIG00041: 1.2863445 1.3448118 1.3572820 1.3694930 1.3755227 :EIG00046: 1.3796119 1.3796119 1.4297774 1.4671906 1.4671906 :EIG00051: 1.5864278 1.5864278 1.6774125 1.7094202 1.8900062 :EIG00056: 1.9657523 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082594 0.146882 2.00000000 :BAN00023: 23 0.101086 0.159584 2.00000000 :BAN00024: 24 0.121841 0.179483 2.00000000 :BAN00025: 25 0.157473 0.241682 2.00000000 :BAN00026: 26 0.202835 0.289064 2.00000000 :BAN00027: 27 0.223772 0.300844 2.00000000 :BAN00028: 28 0.225946 0.330425 1.99933437 :BAN00029: 29 0.269877 0.359323 1.92617169 :BAN00030: 30 0.269877 0.359323 1.85910637 :BAN00031: 31 0.307254 0.454333 0.11874042 :BAN00032: 32 0.307519 0.455541 0.09664715 :BAN00033: 33 0.393789 0.527783 0.00000000 :BAN00034: 34 0.393789 0.527783 0.00000000 :BAN00035: 35 0.588043 0.851747 0.00000000 :BAN00036: 36 0.695167 0.862249 0.00000000 :BAN00037: 37 0.771433 0.970821 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83019 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049145 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1829 0.0345 2.1280 4.3101 0.0000 1.3843 1.2361 1.2368 2.3257 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3218 0.0516 0.3908 0.1033 6.1268 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.466782 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643504 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0780 2.1690 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.482016 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170299421 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5628758025 = 26.1938087832 sum_i Sigma_oo(i)*n(i)/2= 81.9785933954 *n/2= 82.0960713557 :EORB -0.666367513902 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460324618 Ry :2S 001: 2S -59.384908450 Ry :2PP001: 2P* -51.087046324 Ry :2P 001: 2P -50.169630321 Ry :3S 001: 3S -6.055778587 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.425 0.000 0.000 -1423.425 :1S 002: 1S -918.028437817 Ry :2S 002: 2S -117.294111061 Ry :2PP002: 2P* -105.141709463 Ry :2P 002: 2P -102.072327525 Ry :3S 002: 3S -14.906830175 Ry :3PP002: 3P* -10.751527848 Ry :3P 002: 3P -10.319966654 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801517 0.000000 14883.075171 14888.876687 :RTO002: 2 54.279235 0.000000 39112.310116 39166.589351 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146605 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482115 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431068 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169886 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483116 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431941 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004099 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000805 :DIS : CHARGE DISTANCE ( 0.0004099 for atom 1 spin 1) 0.0002452 :BIG check (qbig,qrms,qtot) 0.137D-03 0.209D-03 0.245D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77563 DISTAN 0.771D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.391D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.235D+01 :INFO : Block 2 0.633D+00 :INFO : Block 3 0.176D+01 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 73 :INFO : Reduction 0.9535 Expected 0.0269 Next 0.0258 All 0.9560 :INFO : Bounds 0.575D-01 0.200D+00 0.388D+01 0.575D-01 :DIRM : MEMORY 8/8 RESCALE 3.739 RED 0.953 PRED 0.027 NEXT 0.026 :INFO : DMIXM and Projections 0.575D-01 0.258D-01 :DIRP : |BROYD|= 0.460D-04 |PRATT|= 0.838D-04 ANGLE= 73.4 DEGREES :DIRB : |BROYD|= 0.912D-04 |PRATT|= 0.436D-03 ANGLE= 58.3 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169869 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483127 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431939 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.640097 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.167 0.000 0.000 367.167 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.167 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.167000000 partial forces ------- FeSe.scf0 -------- --------- :ITE097: 97. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31464E+00 :EFG001: EFG = 0.48550 *10**21 V / m**2 V20 TOT/SRF= 0.42046 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24275 0.00000 0.00000 -0.24275 0.00000 0.00000 0.00000 -0.24275 0.00000 0.00000 -0.24275 0.00000 0.00000 0.00000 0.48550 0.00000 0.00000 0.48550 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 Se VCOUL-ZERO = 0.12970E+00 :EFG002: EFG = -4.43224 *10**21 V / m**2 V20 TOT/SRF= -3.83843 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21612 0.00000 0.00000 2.21612 0.00000 0.00000 0.00000 2.21612 0.00000 0.00000 2.21612 0.00000 0.00000 0.00000 -4.43224 0.00000 0.00000 -4.43224 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.641 0.000 0.000 1790.641 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492529E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492529E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460145E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460145E-03 :DEN : DENSITY INTEGRALS = -6223.865224 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65668 0.65101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42500 -0.65668 -0.76832 v5,v5c,v5x 0.17185 0.65101 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67783 v5,v5c,v5x 0.07541 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694786 -3.5694786 -3.5610042 -3.5610042 -3.5576775 :EIG00006: -3.5557965 -3.1243889 -3.1243285 -3.1238796 -3.1238587 :EIG00011: -3.1233811 -3.1233811 -3.1233336 -3.1233336 -3.1226449 :EIG00016: -3.1226016 -0.6613290 -0.5701237 -0.0390501 0.0790436 :EIG00021: 0.0954333 0.0954333 0.1522979 0.1592793 0.1592793 :EIG00026: 0.2852292 0.2877261 0.3304239 0.3454601 0.3454601 :EIG00031: 0.3794628 0.4271830 0.5277822 0.5277822 0.5880412 :EIG00036: 0.7363858 0.7982989 0.8923197 0.8923197 0.9149736 :EIG00041: 1.2863441 1.3448122 1.3572816 1.3694929 1.3755221 :EIG00046: 1.3796110 1.3796110 1.4297772 1.4671900 1.4671900 :EIG00051: 1.5864272 1.5864272 1.6774086 1.7094193 1.8900030 :EIG00056: 1.9657518 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082594 0.146881 2.00000000 :BAN00023: 23 0.101085 0.159583 2.00000000 :BAN00024: 24 0.121840 0.179482 2.00000000 :BAN00025: 25 0.157473 0.241680 2.00000000 :BAN00026: 26 0.202834 0.289064 2.00000000 :BAN00027: 27 0.223771 0.300844 2.00000000 :BAN00028: 28 0.225945 0.330424 1.99933606 :BAN00029: 29 0.269876 0.359322 1.92616791 :BAN00030: 30 0.269876 0.359322 1.85910163 :BAN00031: 31 0.307253 0.454333 0.11873628 :BAN00032: 32 0.307519 0.455540 0.09664482 :BAN00033: 33 0.393789 0.527782 0.00000000 :BAN00034: 34 0.393789 0.527782 0.00000000 :BAN00035: 35 0.588041 0.851746 0.00000000 :BAN00036: 36 0.695165 0.862248 0.00000000 :BAN00037: 37 0.771433 0.970821 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83019 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049145 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1829 0.0345 2.1280 4.3101 0.0000 1.3843 1.2361 1.2368 2.3257 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3218 0.0516 0.3908 0.1033 6.1268 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.467325 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643505 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0780 2.1690 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.482057 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170348451 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5628758025 = 26.1938087832 sum_i Sigma_oo(i)*n(i)/2= 81.9785933954 *n/2= 82.0960713557 :EORB -0.666367513902 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460326991 Ry :2S 001: 2S -59.384909939 Ry :2PP001: 2P* -51.087047921 Ry :2P 001: 2P -50.169631908 Ry :3S 001: 3S -6.055779403 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.452 0.000 0.000 -1423.452 :1S 002: 1S -918.028438591 Ry :2S 002: 2S -117.294111583 Ry :2PP002: 2P* -105.141710007 Ry :2P 002: 2P -102.072328065 Ry :3S 002: 3S -14.906831065 Ry :3PP002: 3P* -10.751528739 Ry :3P 002: 3P -10.319967553 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801516 0.000000 14883.075324 14888.876840 :RTO002: 2 54.279258 0.000000 39112.309928 39166.589186 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146579 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482118 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431078 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169869 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483127 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431939 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004095 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000797 :DIS : CHARGE DISTANCE ( 0.0004095 for atom 1 spin 1) 0.0002446 :BIG check (qbig,qrms,qtot) 0.136D-03 0.209D-03 0.245D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77565 DISTAN 0.763D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.388D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.233D+01 :INFO : Block 2 0.629D+00 :INFO : Block 3 0.185D+01 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 74 :INFO : Reduction 0.9906 Expected 0.0258 Next 0.0196 All 0.9915 :INFO : Bounds 0.580D-01 0.200D+00 0.510D+01 0.580D-01 :DIRM : MEMORY 8/8 RESCALE 3.726 RED 0.991 PRED 0.026 NEXT 0.020 :INFO : DMIXM and Projections 0.580D-01 0.196D-01 :DIRP : |BROYD|= 0.108D-03 |PRATT|= 0.833D-04 ANGLE= 61.5 DEGREES :DIRB : |BROYD|= 0.225D-03 |PRATT|= 0.436D-03 ANGLE= 39.1 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169851 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483150 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431924 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.640097 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.189 0.000 0.000 367.189 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.189 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.189000000 partial forces ------- FeSe.scf0 -------- --------- :ITE098: 98. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31464E+00 :EFG001: EFG = 0.48376 *10**21 V / m**2 V20 TOT/SRF= 0.41895 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24188 0.00000 0.00000 -0.24188 0.00000 0.00000 0.00000 -0.24188 0.00000 0.00000 -0.24188 0.00000 0.00000 0.00000 0.48376 0.00000 0.00000 0.48376 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 Se VCOUL-ZERO = 0.12970E+00 :EFG002: EFG = -4.43289 *10**21 V / m**2 V20 TOT/SRF= -3.83900 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21645 0.00000 0.00000 2.21645 0.00000 0.00000 0.00000 2.21645 0.00000 0.00000 2.21645 0.00000 0.00000 0.00000 -4.43289 0.00000 0.00000 -4.43289 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.557 0.000 0.000 1790.557 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492091E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492091E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460164E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460164E-03 :DEN : DENSITY INTEGRALS = -6223.864786 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65668 0.65100 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42500 -0.65668 -0.76832 v5,v5c,v5x 0.17185 0.65100 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67783 v5,v5c,v5x 0.07541 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694839 -3.5694839 -3.5610095 -3.5610095 -3.5576755 :EIG00006: -3.5557945 -3.1243919 -3.1243315 -3.1238826 -3.1238618 :EIG00011: -3.1233841 -3.1233841 -3.1233365 -3.1233365 -3.1226479 :EIG00016: -3.1226046 -0.6613304 -0.5701254 -0.0390515 0.0790404 :EIG00021: 0.0954330 0.0954330 0.1522937 0.1592784 0.1592784 :EIG00026: 0.2852304 0.2877266 0.3304186 0.3454594 0.3454594 :EIG00031: 0.3794572 0.4271800 0.5277807 0.5277807 0.5880391 :EIG00036: 0.7363819 0.7982995 0.8923182 0.8923182 0.9149746 :EIG00041: 1.2863422 1.3448124 1.3572808 1.3694920 1.3755203 :EIG00046: 1.3796105 1.3796105 1.4297776 1.4671882 1.4671882 :EIG00051: 1.5864249 1.5864249 1.6774010 1.7094179 1.8899967 :EIG00056: 1.9657499 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082593 0.146880 2.00000000 :BAN00023: 23 0.101082 0.159579 2.00000000 :BAN00024: 24 0.121839 0.179481 2.00000000 :BAN00025: 25 0.157472 0.241677 2.00000000 :BAN00026: 26 0.202833 0.289065 2.00000000 :BAN00027: 27 0.223768 0.300843 2.00000000 :BAN00028: 28 0.225945 0.330419 1.99935436 :BAN00029: 29 0.269876 0.359322 1.92616359 :BAN00030: 30 0.269876 0.359322 1.85909983 :BAN00031: 31 0.307253 0.454331 0.11873598 :BAN00032: 32 0.307518 0.455538 0.09664667 :BAN00033: 33 0.393786 0.527781 0.00000000 :BAN00034: 34 0.393786 0.527781 0.00000000 :BAN00035: 35 0.588039 0.851746 0.00000000 :BAN00036: 36 0.695162 0.862246 0.00000000 :BAN00037: 37 0.771431 0.970819 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83019 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049145 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1829 0.0345 2.1280 4.3101 0.0000 1.3843 1.2361 1.2368 2.3257 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3908 0.1033 6.1268 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.469440 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643509 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0780 2.1690 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.482151 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170484935 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5628758025 = 26.1938087832 sum_i Sigma_oo(i)*n(i)/2= 81.9785933954 *n/2= 82.0960713557 :EORB -0.666367513902 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460337097 Ry :2S 001: 2S -59.384917635 Ry :2PP001: 2P* -51.087055970 Ry :2P 001: 2P -50.169639925 Ry :3S 001: 3S -6.055782503 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.404 0.000 0.000 -1423.404 :1S 002: 1S -918.028442839 Ry :2S 002: 2S -117.294114931 Ry :2PP002: 2P* -105.141713478 Ry :2P 002: 2P -102.072331520 Ry :3S 002: 3S -14.906834117 Ry :3PP002: 3P* -10.751531790 Ry :3P 002: 3P -10.319970600 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801495 0.000000 14883.075642 14888.877137 :RTO002: 2 54.279296 0.000000 39112.309562 39166.588858 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146502 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482118 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431116 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169851 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483150 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431924 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003924 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000762 :DIS : CHARGE DISTANCE ( 0.0003924 for atom 1 spin 1) 0.0002343 :BIG check (qbig,qrms,qtot) 0.131D-03 0.200D-03 0.234D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77567 DISTAN 0.731D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.373D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.232D+01 :INFO : Block 2 0.626D+00 :INFO : Block 3 0.195D+01 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 75 :INFO : Reduction 0.9603 Expected 0.0196 Next 0.0203 All 0.9623 :INFO : Bounds 0.603D-01 0.200D+00 0.492D+01 0.603D-01 :DIRM : MEMORY 8/8 RESCALE 3.714 RED 0.960 PRED 0.020 NEXT 0.020 :INFO : DMIXM and Projections 0.603D-01 0.203D-01 :DIRP : |BROYD|= 0.486D-05 |PRATT|= 0.827D-04 ANGLE= 41.8 DEGREES :DIRB : |BROYD|= 0.153D-04 |PRATT|= 0.436D-03 ANGLE= 40.3 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169852 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483150 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431923 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.640096 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.153 0.000 0.000 367.153 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.153 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.153000000 partial forces ------- FeSe.scf0 -------- --------- :ITE099: 99. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31464E+00 :EFG001: EFG = 0.48364 *10**21 V / m**2 V20 TOT/SRF= 0.41885 -0.05016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24182 0.00000 0.00000 -0.24182 0.00000 0.00000 0.00000 -0.24182 0.00000 0.00000 -0.24182 0.00000 0.00000 0.00000 0.48364 0.00000 0.00000 0.48364 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 Se VCOUL-ZERO = 0.12970E+00 :EFG002: EFG = -4.43296 *10**21 V / m**2 V20 TOT/SRF= -3.83905 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21648 0.00000 0.00000 2.21648 0.00000 0.00000 0.00000 2.21648 0.00000 0.00000 2.21648 0.00000 0.00000 0.00000 -4.43296 0.00000 0.00000 -4.43296 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.557 0.000 0.000 1790.557 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492059E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492059E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460165E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460165E-03 :DEN : DENSITY INTEGRALS = -6223.864773 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65668 0.65100 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42500 -0.65668 -0.76832 v5,v5c,v5x 0.17185 0.65100 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67783 v5,v5c,v5x 0.07541 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694844 -3.5694844 -3.5610100 -3.5610100 -3.5576753 :EIG00006: -3.5557944 -3.1243919 -3.1243315 -3.1238826 -3.1238617 :EIG00011: -3.1233841 -3.1233841 -3.1233365 -3.1233365 -3.1226479 :EIG00016: -3.1226046 -0.6613305 -0.5701254 -0.0390515 0.0790401 :EIG00021: 0.0954329 0.0954329 0.1522932 0.1592784 0.1592784 :EIG00026: 0.2852304 0.2877266 0.3304181 0.3454593 0.3454593 :EIG00031: 0.3794567 0.4271799 0.5277806 0.5277806 0.5880390 :EIG00036: 0.7363817 0.7982996 0.8923181 0.8923181 0.9149747 :EIG00041: 1.2863422 1.3448125 1.3572808 1.3694920 1.3755203 :EIG00046: 1.3796105 1.3796105 1.4297776 1.4671882 1.4671882 :EIG00051: 1.5864249 1.5864249 1.6774007 1.7094178 1.8899965 :EIG00056: 1.9657498 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082593 0.146880 2.00000000 :BAN00023: 23 0.101082 0.159578 2.00000000 :BAN00024: 24 0.121839 0.179481 2.00000000 :BAN00025: 25 0.157472 0.241677 2.00000000 :BAN00026: 26 0.202833 0.289066 2.00000000 :BAN00027: 27 0.223768 0.300843 2.00000000 :BAN00028: 28 0.225945 0.330418 1.99935624 :BAN00029: 29 0.269876 0.359322 1.92616326 :BAN00030: 30 0.269876 0.359322 1.85910000 :BAN00031: 31 0.307253 0.454331 0.11873599 :BAN00032: 32 0.307518 0.455538 0.09664686 :BAN00033: 33 0.393786 0.527781 0.00000000 :BAN00034: 34 0.393786 0.527781 0.00000000 :BAN00035: 35 0.588039 0.851746 0.00000000 :BAN00036: 36 0.695162 0.862246 0.00000000 :BAN00037: 37 0.771431 0.970819 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83019 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049146 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1829 0.0345 2.1280 4.3101 0.0000 1.3843 1.2361 1.2368 2.3257 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3908 0.1033 6.1268 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.469629 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643508 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0780 2.1690 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.482160 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170491175 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5628758025 = 26.1938087832 sum_i Sigma_oo(i)*n(i)/2= 81.9785933954 *n/2= 82.0960713557 :EORB -0.666367513902 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460337569 Ry :2S 001: 2S -59.384918041 Ry :2PP001: 2P* -51.087056386 Ry :2P 001: 2P -50.169640340 Ry :3S 001: 3S -6.055782780 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.404 0.000 0.000 -1423.404 :1S 002: 1S -918.028442745 Ry :2S 002: 2S -117.294114834 Ry :2PP002: 2P* -105.141713380 Ry :2P 002: 2P -102.072331421 Ry :3S 002: 3S -14.906834097 Ry :3PP002: 3P* -10.751531770 Ry :3P 002: 3P -10.319970582 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801495 0.000000 14883.075644 14888.877139 :RTO002: 2 54.279297 0.000000 39112.309549 39166.588846 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146494 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482127 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431112 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169852 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483150 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431923 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003914 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000765 :DIS : CHARGE DISTANCE ( 0.0003914 for atom 1 spin 1) 0.0002339 :BIG check (qbig,qrms,qtot) 0.130D-03 0.199D-03 0.234D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77567 DISTAN 0.729D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.372D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.269D+01 :INFO : Block 2 0.614D+00 :INFO : Block 3 0.221D+01 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 76 :INFO : Reduction 0.9971 Expected 0.0203 Next 0.2714 All 0.9971 :INFO : Bounds 0.604D-01 0.200D+00 0.369D+00 0.604D-01 :DIRM : MEMORY 8/8 RESCALE 4.391 RED 0.997 PRED 0.020 NEXT 0.271 :INFO : DMIXM and Projections 0.604D-01 0.271D+00 :DIRP : |BROYD|= 0.199D-02 |PRATT|= 0.978D-04 ANGLE= 54.2 DEGREES :DIRB : |BROYD|= 0.494D-02 |PRATT|= 0.439D-03 ANGLE= 33.3 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170318 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483212 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431629 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.640097 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.153 0.000 0.000 367.153 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.153 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.153000000 partial forces ------- FeSe.scf0 -------- --------- :ITE100:100. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31467E+00 :EFG001: EFG = 0.43994 *10**21 V / m**2 V20 TOT/SRF= 0.38100 -0.05026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21997 0.00000 0.00000 -0.21997 0.00000 0.00000 0.00000 -0.21997 0.00000 0.00000 -0.21997 0.00000 0.00000 0.00000 0.43994 0.00000 0.00000 0.43994 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.45119 *10**21 V / m**2 V20 TOT/SRF= -3.85484 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22559 0.00000 0.00000 2.22559 0.00000 0.00000 0.00000 2.22559 0.00000 0.00000 2.22559 0.00000 0.00000 0.00000 -4.45119 0.00000 0.00000 -4.45119 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.185 0.000 0.000 1789.185 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482619E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482619E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459781E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459781E-03 :DEN : DENSITY INTEGRALS = -6223.859739 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65672 0.65094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42505 -0.65672 -0.76833 v5,v5c,v5x 0.17186 0.65094 -0.47909 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07542 0.75321 -0.67779 v5,v5c,v5x 0.07542 0.75321 -0.67779 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5696150 -3.5696150 -3.5611414 -3.5611414 -3.5576217 :EIG00006: -3.5557407 -3.1244222 -3.1243617 -3.1239133 -3.1238924 :EIG00011: -3.1234093 -3.1234093 -3.1233617 -3.1233617 -3.1226711 :EIG00016: -3.1226278 -0.6613467 -0.5701444 -0.0390674 0.0789712 :EIG00021: 0.0954231 0.0954231 0.1521812 0.1592635 0.1592635 :EIG00026: 0.2852534 0.2877402 0.3302850 0.3454409 0.3454409 :EIG00031: 0.3793149 0.4271362 0.5277547 0.5277547 0.5880138 :EIG00036: 0.7363136 0.7983126 0.8922910 0.8922910 0.9149922 :EIG00041: 1.2863195 1.3448174 1.3572793 1.3694721 1.3754967 :EIG00046: 1.3796023 1.3796023 1.4297810 1.4671651 1.4671651 :EIG00051: 1.5863951 1.5863951 1.6773000 1.7094011 1.8899170 :EIG00056: 1.9657092 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082583 0.146846 2.00000000 :BAN00023: 23 0.101021 0.159470 2.00000000 :BAN00024: 24 0.121808 0.179467 2.00000000 :BAN00025: 25 0.157456 0.241595 2.00000000 :BAN00026: 26 0.202802 0.289089 2.00000000 :BAN00027: 27 0.223703 0.300847 2.00000000 :BAN00028: 28 0.225932 0.330285 1.99970095 :BAN00029: 29 0.269858 0.359304 1.92599930 :BAN00030: 30 0.269858 0.359304 1.85900156 :BAN00031: 31 0.307234 0.454291 0.11865928 :BAN00032: 32 0.307499 0.455500 0.09663891 :BAN00033: 33 0.393732 0.527755 0.00000000 :BAN00034: 34 0.393732 0.527755 0.00000000 :BAN00035: 35 0.588014 0.851740 0.00000000 :BAN00036: 36 0.695119 0.862209 0.00000000 :BAN00037: 37 0.771404 0.970787 0.00000000 Energy to separate low and high energystates: -0.08907 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83013 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049279 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1831 0.0345 2.1280 4.3101 0.0000 1.3840 1.2367 1.2372 2.3252 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3908 0.1033 6.1269 0.2522 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.523036 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643496 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0780 2.1690 0.0995 0.0618 0.2132 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.480654 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.172756326 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5628758025 = 26.1938087832 sum_i Sigma_oo(i)*n(i)/2= 81.9785933954 *n/2= 82.0960713557 :EORB -0.666367513902 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460396172 Ry :2S 001: 2S -59.385017406 Ry :2PP001: 2P* -51.087151422 Ry :2P 001: 2P -50.169735747 Ry :3S 001: 3S -6.055857113 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.586 0.000 0.000 -1422.586 :1S 002: 1S -918.028460475 Ry :2S 002: 2S -117.294127579 Ry :2PP002: 2P* -105.141726358 Ry :2P 002: 2P -102.072344367 Ry :3S 002: 3S -14.906861364 Ry :3PP002: 3P* -10.751559060 Ry :3P 002: 3P -10.319998168 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801242 0.000000 14883.079389 14888.880631 :RTO002: 2 54.279797 0.000000 39112.305701 39166.585498 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144081 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483457 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430988 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170318 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483212 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431629 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000400 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000757 :DIS : CHARGE DISTANCE ( 0.0000757 for atom 2 spin 1) 0.0000579 :BIG check (qbig,qrms,qtot) 0.252D-04 0.428D-04 0.579D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77595 DISTAN 0.630D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.610D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.228D+01 :INFO : Block 2 0.634D+00 :INFO : Block 3 0.177D+01 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 77 :INFO : Reduction 0.6221 Expected 0.2714 Next 0.9696 All 0.2272 :INFO : Bounds 0.121D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.628 RED 0.622 PRED 0.271 NEXT 0.970 :INFO : DMIXM and Projections 0.103D+00 0.970D+00 :DIRP : |BROYD|= 0.176D-03 |PRATT|= 0.119D-03 ANGLE= 13.2 DEGREES :DIRB : |BROYD|= 0.262D-03 |PRATT|= 0.169D-03 ANGLE= 33.5 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170380 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483277 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431533 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.640117 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.599 0.000 0.000 366.599 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.599 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.599000000 partial forces ------- FeSe.scf0 -------- --------- :ITE101:101. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31467E+00 :EFG001: EFG = 0.44105 *10**21 V / m**2 V20 TOT/SRF= 0.38196 -0.05029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22053 0.00000 0.00000 -0.22053 0.00000 0.00000 0.00000 -0.22053 0.00000 0.00000 -0.22053 0.00000 0.00000 0.00000 0.44105 0.00000 0.00000 0.44105 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.45137 *10**21 V / m**2 V20 TOT/SRF= -3.85500 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22569 0.00000 0.00000 2.22569 0.00000 0.00000 0.00000 2.22569 0.00000 0.00000 2.22569 0.00000 0.00000 0.00000 -4.45137 0.00000 0.00000 -4.45137 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.602 0.000 0.000 1789.602 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482465E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482465E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460210E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460210E-03 :DEN : DENSITY INTEGRALS = -6223.859674 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65673 0.65095 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42507 -0.65673 -0.76833 v5,v5c,v5x 0.17186 0.65095 -0.47909 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07542 0.75321 -0.67779 v5,v5c,v5x 0.07542 0.75321 -0.67779 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5696156 -3.5696156 -3.5611419 -3.5611419 -3.5576167 :EIG00006: -3.5557358 -3.1244219 -3.1243615 -3.1239131 -3.1238922 :EIG00011: -3.1234099 -3.1234099 -3.1233623 -3.1233623 -3.1226719 :EIG00016: -3.1226286 -0.6613475 -0.5701449 -0.0390689 0.0789680 :EIG00021: 0.0954236 0.0954236 0.1521777 0.1592638 0.1592638 :EIG00026: 0.2852574 0.2877442 0.3302829 0.3454423 0.3454423 :EIG00031: 0.3793131 0.4271390 0.5277576 0.5277576 0.5880154 :EIG00036: 0.7363150 0.7983145 0.8922892 0.8922892 0.9149955 :EIG00041: 1.2863225 1.3448192 1.3572787 1.3694735 1.3754990 :EIG00046: 1.3796003 1.3796003 1.4297806 1.4671688 1.4671688 :EIG00051: 1.5863983 1.5863983 1.6773134 1.7094034 1.8899251 :EIG00056: 1.9657087 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082584 0.146846 2.00000000 :BAN00023: 23 0.101020 0.159467 2.00000000 :BAN00024: 24 0.121808 0.179467 2.00000000 :BAN00025: 25 0.157456 0.241593 2.00000000 :BAN00026: 26 0.202802 0.289093 2.00000000 :BAN00027: 27 0.223701 0.300851 2.00000000 :BAN00028: 28 0.225932 0.330283 1.99970970 :BAN00029: 29 0.269860 0.359305 1.92599488 :BAN00030: 30 0.269860 0.359305 1.85900198 :BAN00031: 31 0.307235 0.454292 0.11865481 :BAN00032: 32 0.307501 0.455501 0.09663864 :BAN00033: 33 0.393733 0.527758 0.00000000 :BAN00034: 34 0.393733 0.527758 0.00000000 :BAN00035: 35 0.588015 0.851739 0.00000000 :BAN00036: 36 0.695124 0.862213 0.00000000 :BAN00037: 37 0.771405 0.970787 0.00000000 Energy to separate low and high energystates: -0.08907 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83013 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42116 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049955 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1839 0.0345 2.1280 4.3100 0.0000 1.3833 1.2375 1.2388 2.3243 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1032 6.1277 0.2522 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.607750 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643303 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183310.0436 0.0108 0.7441 1.4393 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0779 2.1688 0.0996 0.0618 0.2131 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.448492 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.172465576 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5553404633 = 26.1924918629 sum_i Sigma_oo(i)*n(i)/2= 81.970458107 *n/2= 81.9990623752 :EORB -0.653215130066 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460406726 Ry :2S 001: 2S -59.385017907 Ry :2PP001: 2P* -51.087153130 Ry :2P 001: 2P -50.169737348 Ry :3S 001: 3S -6.055855465 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.829 0.000 0.000 -1422.829 :1S 002: 1S -918.028461098 Ry :2S 002: 2S -117.294128143 Ry :2PP002: 2P* -105.141726931 Ry :2P 002: 2P -102.072344940 Ry :3S 002: 3S -14.906861712 Ry :3PP002: 3P* -10.751559411 Ry :3P 002: 3P -10.319998517 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800575 0.000000 14883.078587 14888.879162 :RTO002: 2 54.280450 0.000000 39112.306060 39166.586511 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6134424 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0490217 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429056 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170380 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483277 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431533 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007754 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002415 :DIS : CHARGE DISTANCE ( 0.0007754 for atom 1 spin 1) 0.0005085 :BIG check (qbig,qrms,qtot) 0.258D-03 0.406D-03 0.508D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77590 DISTAN 0.648D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.489D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.231D+01 :INFO : Block 2 0.637D+00 :INFO : Block 3 0.170D+01 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 78 :INFO : Reduction 5.7183 Expected 0.9696 Next 0.1710 All 5.6958 :INFO : Bounds 0.516D-01 0.200D+00 0.585D+00 0.516D-01 :DIRM : MEMORY 8/8 RESCALE 3.670 RED 5.718 PRED 0.970 NEXT 0.171 :INFO : DMIXM and Projections 0.516D-01 0.171D+00 :DIRP : |BROYD|= 0.643D-04 |PRATT|= 0.620D-04 ANGLE= 87.0 DEGREES :DIRB : |BROYD|= 0.219D-03 |PRATT|= 0.484D-03 ANGLE= 77.1 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170319 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483257 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431583 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626683 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.773 0.000 0.000 366.773 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.773 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.773000000 partial forces ------- FeSe.scf0 -------- --------- :ITE102:102. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31467E+00 :EFG001: EFG = 0.44213 *10**21 V / m**2 V20 TOT/SRF= 0.38290 -0.05027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22107 0.00000 0.00000 -0.22107 0.00000 0.00000 0.00000 -0.22107 0.00000 0.00000 -0.22107 0.00000 0.00000 0.00000 0.44213 0.00000 0.00000 0.44213 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.45059 *10**21 V / m**2 V20 TOT/SRF= -3.85433 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22530 0.00000 0.00000 2.22530 0.00000 0.00000 0.00000 2.22530 0.00000 0.00000 2.22530 0.00000 0.00000 0.00000 -4.45059 0.00000 0.00000 -4.45059 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.443 0.000 0.000 1789.443 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482860E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482860E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460022E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460022E-03 :DEN : DENSITY INTEGRALS = -6223.859959 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65672 0.65095 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42506 -0.65672 -0.76833 v5,v5c,v5x 0.17186 0.65095 -0.47909 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07542 0.75322 -0.67779 v5,v5c,v5x 0.07542 0.75322 -0.67779 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5696088 -3.5696088 -3.5611352 -3.5611352 -3.5576190 :EIG00006: -3.5557381 -3.1244212 -3.1243608 -3.1239124 -3.1238915 :EIG00011: -3.1234091 -3.1234091 -3.1233615 -3.1233615 -3.1226710 :EIG00016: -3.1226278 -0.6613466 -0.5701441 -0.0390675 0.0789727 :EIG00021: 0.0954246 0.0954246 0.1521847 0.1592646 0.1592646 :EIG00026: 0.2852563 0.2877431 0.3302902 0.3454436 0.3454436 :EIG00031: 0.3793207 0.4271393 0.5277579 0.5277579 0.5880157 :EIG00036: 0.7363174 0.7983137 0.8922912 0.8922912 0.9149936 :EIG00041: 1.2863220 1.3448183 1.3572790 1.3694737 1.3754989 :EIG00046: 1.3796018 1.3796018 1.4297807 1.4671680 1.4671680 :EIG00051: 1.5863979 1.5863979 1.6773111 1.7094032 1.8899243 :EIG00056: 1.9657108 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082585 0.146848 2.00000000 :BAN00023: 23 0.101023 0.159474 2.00000000 :BAN00024: 24 0.121810 0.179468 2.00000000 :BAN00025: 25 0.157457 0.241598 2.00000000 :BAN00026: 26 0.202804 0.289092 2.00000000 :BAN00027: 27 0.223705 0.300850 2.00000000 :BAN00028: 28 0.225933 0.330290 1.99969428 :BAN00029: 29 0.269861 0.359306 1.92600316 :BAN00030: 30 0.269861 0.359306 1.85900329 :BAN00031: 31 0.307237 0.454294 0.11865979 :BAN00032: 32 0.307502 0.455503 0.09663947 :BAN00033: 33 0.393736 0.527758 0.00000000 :BAN00034: 34 0.393736 0.527758 0.00000000 :BAN00035: 35 0.588016 0.851740 0.00000000 :BAN00036: 36 0.695124 0.862213 0.00000000 :BAN00037: 37 0.771406 0.970788 0.00000000 Energy to separate low and high energystates: -0.08907 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83013 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42117 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049938 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1839 0.0345 2.1280 4.3100 0.0000 1.3833 1.2375 1.2388 2.3243 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1032 6.1277 0.2522 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.605212 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643310 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183310.0436 0.0108 0.7441 1.4393 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0779 2.1688 0.0996 0.0618 0.2131 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.448579 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.172350509 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5553404633 = 26.1924918629 sum_i Sigma_oo(i)*n(i)/2= 81.970458107 *n/2= 81.9990623752 :EORB -0.653215130066 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460397981 Ry :2S 001: 2S -59.385011768 Ry :2PP001: 2P* -51.087146649 Ry :2P 001: 2P -50.169730898 Ry :3S 001: 3S -6.055851622 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.737 0.000 0.000 -1422.737 :1S 002: 1S -918.028460591 Ry :2S 002: 2S -117.294127815 Ry :2PP002: 2P* -105.141726596 Ry :2P 002: 2P -102.072344605 Ry :3S 002: 3S -14.906860890 Ry :3PP002: 3P* -10.751558586 Ry :3P 002: 3P -10.319997681 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800562 0.000000 14883.078795 14888.879357 :RTO002: 2 54.280401 0.000000 39112.306033 39166.586434 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6134625 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0490050 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429123 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170319 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483257 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431583 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007608 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002402 :DIS : CHARGE DISTANCE ( 0.0007608 for atom 1 spin 1) 0.0005005 :BIG check (qbig,qrms,qtot) 0.254D-03 0.399D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77591 DISTAN 0.644D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.477D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.235D+01 :INFO : Block 2 0.640D+00 :INFO : Block 3 0.163D+01 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 79 :INFO : Reduction 0.9851 Expected 0.1710 Next 0.1257 All 0.9760 :INFO : Bounds 0.528D-01 0.200D+00 0.795D+00 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 3.714 RED 0.985 PRED 0.171 NEXT 0.126 :INFO : DMIXM and Projections 0.528D-01 0.126D+00 :DIRP : |BROYD|= 0.659D-03 |PRATT|= 0.639D-04 ANGLE= 58.4 DEGREES :DIRB : |BROYD|= 0.995D-03 |PRATT|= 0.484D-03 ANGLE= 83.6 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170737 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483409 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431223 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626680 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.706 0.000 0.000 366.706 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.706 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.706000000 partial forces ------- FeSe.scf0 -------- --------- :ITE103:103. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31465E+00 :EFG001: EFG = 0.44511 *10**21 V / m**2 V20 TOT/SRF= 0.38547 -0.05038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22255 0.00000 0.00000 -0.22255 0.00000 0.00000 0.00000 -0.22255 0.00000 0.00000 -0.22255 0.00000 0.00000 0.00000 0.44511 0.00000 0.00000 0.44511 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 Se VCOUL-ZERO = 0.12968E+00 :EFG002: EFG = -4.45242 *10**21 V / m**2 V20 TOT/SRF= -3.85591 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22621 0.00000 0.00000 2.22621 0.00000 0.00000 0.00000 2.22621 0.00000 0.00000 2.22621 0.00000 0.00000 0.00000 -4.45242 0.00000 0.00000 -4.45242 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.831 0.000 0.000 1790.831 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482181E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482181E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461566E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461566E-03 :DEN : DENSITY INTEGRALS = -6223.859024 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65678 0.65099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42511 -0.65678 -0.76834 v5,v5c,v5x 0.17187 0.65099 -0.47911 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07541 0.75321 -0.67780 v5,v5c,v5x 0.07541 0.75321 -0.67780 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5696262 -3.5696262 -3.5611525 -3.5611525 -3.5576129 :EIG00006: -3.5557319 -3.1244212 -3.1243608 -3.1239127 -3.1238918 :EIG00011: -3.1234112 -3.1234112 -3.1233636 -3.1233636 -3.1226735 :EIG00016: -3.1226303 -0.6613486 -0.5701451 -0.0390726 0.0789569 :EIG00021: 0.0954211 0.0954211 0.1521616 0.1592636 0.1592636 :EIG00026: 0.2852614 0.2877494 0.3302698 0.3454400 0.3454400 :EIG00031: 0.3792996 0.4271479 0.5277622 0.5277622 0.5880222 :EIG00036: 0.7363194 0.7983174 0.8922843 0.8922843 0.9150038 :EIG00041: 1.2863309 1.3448233 1.3572778 1.3694762 1.3755069 :EIG00046: 1.3795955 1.3795955 1.4297789 1.4671804 1.4671804 :EIG00051: 1.5864080 1.5864080 1.6773612 1.7094109 1.8899562 :EIG00056: 1.9657050 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082583 0.146846 2.00000000 :BAN00023: 23 0.101013 0.159451 2.00000000 :BAN00024: 24 0.121803 0.179465 2.00000000 :BAN00025: 25 0.157456 0.241582 2.00000000 :BAN00026: 26 0.202798 0.289097 2.00000000 :BAN00027: 27 0.223689 0.300860 2.00000000 :BAN00028: 28 0.225926 0.330270 1.99973694 :BAN00029: 29 0.269856 0.359301 1.92597931 :BAN00030: 30 0.269856 0.359301 1.85901105 :BAN00031: 31 0.307232 0.454293 0.11863920 :BAN00032: 32 0.307497 0.455502 0.09663350 :BAN00033: 33 0.393729 0.527762 0.00000000 :BAN00034: 34 0.393729 0.527762 0.00000000 :BAN00035: 35 0.588022 0.851737 0.00000000 :BAN00036: 36 0.695139 0.862222 0.00000000 :BAN00037: 37 0.771407 0.970787 0.00000000 Energy to separate low and high energystates: -0.08907 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83012 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42116 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050022 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1839 0.0345 2.1280 4.3100 0.0000 1.3832 1.2376 1.2388 2.3243 0.0000 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: 0.0621 -0.6220 6.0474 -3.5329 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1032 6.1278 0.2522 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.611341 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643269 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183310.0436 0.0108 0.7440 1.4393 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5913 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0779 2.1688 0.0996 0.0618 0.2131 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.448266 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.172635698 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5553404633 = 26.1924918629 sum_i Sigma_oo(i)*n(i)/2= 81.970458107 *n/2= 81.9990623752 :EORB -0.653215130066 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460445076 Ry :2S 001: 2S -59.385032281 Ry :2PP001: 2P* -51.087170465 Ry :2P 001: 2P -50.169754418 Ry :3S 001: 3S -6.055860762 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.550 0.000 0.000 -1423.550 :1S 002: 1S -918.028463300 Ry :2S 002: 2S -117.294130372 Ry :2PP002: 2P* -105.141729178 Ry :2P 002: 2P -102.072347186 Ry :3S 002: 3S -14.906862387 Ry :3PP002: 3P* -10.751560087 Ry :3P 002: 3P -10.319999169 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800703 0.000000 14883.076038 14888.876740 :RTO002: 2 54.280647 0.000000 39112.307578 39166.588225 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6133771 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0490884 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6428717 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170737 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483409 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431223 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007848 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002397 :DIS : CHARGE DISTANCE ( 0.0007848 for atom 1 spin 1) 0.0005123 :BIG check (qbig,qrms,qtot) 0.262D-03 0.410D-03 0.512D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77573 DISTAN 0.591D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.501D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.240D+01 :INFO : Block 2 0.643D+00 :INFO : Block 3 0.157D+01 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 80 :INFO : Reduction 0.9860 Expected 0.1257 Next 0.0695 All 1.0480 :INFO : Bounds 0.504D-01 0.200D+00 0.144D+01 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 3.775 RED 0.986 PRED 0.126 NEXT 0.069 :INFO : DMIXM and Projections 0.504D-01 0.695D-01 :DIRP : |BROYD|= 0.257D-03 |PRATT|= 0.568D-04 ANGLE= 83.0 DEGREES :DIRB : |BROYD|= 0.404D-03 |PRATT|= 0.484D-03 ANGLE= 98.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170922 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483467 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431072 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626697 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.281 0.000 0.000 367.281 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.281 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.281000000 partial forces ------- FeSe.scf0 -------- --------- :ITE104:104. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31466E+00 :EFG001: EFG = 0.44676 *10**21 V / m**2 V20 TOT/SRF= 0.38691 -0.05038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22338 0.00000 0.00000 -0.22338 0.00000 0.00000 0.00000 -0.22338 0.00000 0.00000 -0.22338 0.00000 0.00000 0.00000 0.44676 0.00000 0.00000 0.44676 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 Se VCOUL-ZERO = 0.12968E+00 :EFG002: EFG = -4.45308 *10**21 V / m**2 V20 TOT/SRF= -3.85648 0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22654 0.00000 0.00000 2.22654 0.00000 0.00000 0.00000 2.22654 0.00000 0.00000 2.22654 0.00000 0.00000 0.00000 -4.45308 0.00000 0.00000 -4.45308 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.741 0.000 0.000 1790.741 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482276E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482276E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461841E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461841E-03 :DEN : DENSITY INTEGRALS = -6223.858845 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65677 0.65099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42511 -0.65677 -0.76834 v5,v5c,v5x 0.17186 0.65099 -0.47912 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07541 0.75322 -0.67781 v5,v5c,v5x 0.07541 0.75322 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5696233 -3.5696233 -3.5611496 -3.5611496 -3.5576098 :EIG00006: -3.5557288 -3.1244262 -3.1243657 -3.1239176 -3.1238968 :EIG00011: -3.1234158 -3.1234158 -3.1233682 -3.1233682 -3.1226780 :EIG00016: -3.1226347 -0.6613470 -0.5701439 -0.0390705 0.0789606 :EIG00021: 0.0954237 0.0954237 0.1521654 0.1592655 0.1592655 :EIG00026: 0.2852646 0.2877518 0.3302737 0.3454426 0.3454426 :EIG00031: 0.3793024 0.4271500 0.5277633 0.5277633 0.5880285 :EIG00036: 0.7363272 0.7983183 0.8922863 0.8922863 0.9150046 :EIG00041: 1.2863317 1.3448219 1.3572783 1.3694750 1.3755107 :EIG00046: 1.3796004 1.3796004 1.4297787 1.4671824 1.4671824 :EIG00051: 1.5864095 1.5864095 1.6773837 1.7094161 1.8899735 :EIG00056: 1.9657051 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082585 0.146848 2.00000000 :BAN00023: 23 0.101015 0.159455 2.00000000 :BAN00024: 24 0.121806 0.179467 2.00000000 :BAN00025: 25 0.157458 0.241585 2.00000000 :BAN00026: 26 0.202801 0.289100 2.00000000 :BAN00027: 27 0.223693 0.300863 2.00000000 :BAN00028: 28 0.225930 0.330274 1.99973338 :BAN00029: 29 0.269860 0.359304 1.92597991 :BAN00030: 30 0.269860 0.359304 1.85901057 :BAN00031: 31 0.307235 0.454295 0.11864145 :BAN00032: 32 0.307501 0.455504 0.09663470 :BAN00033: 33 0.393732 0.527763 0.00000000 :BAN00034: 34 0.393732 0.527763 0.00000000 :BAN00035: 35 0.588029 0.851740 0.00000000 :BAN00036: 36 0.695146 0.862226 0.00000000 :BAN00037: 37 0.771407 0.970788 0.00000000 Energy to separate low and high energystates: -0.08907 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83012 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42116 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050008 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1839 0.0345 2.1280 4.3100 0.0000 1.3832 1.2376 1.2388 2.3243 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1032 6.1278 0.2522 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.611376 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643280 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183310.0436 0.0108 0.7440 1.4393 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5913 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0779 2.1688 0.0996 0.0618 0.2131 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.448155 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.172621721 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5553404633 = 26.1924918629 sum_i Sigma_oo(i)*n(i)/2= 81.970458107 *n/2= 81.9990623752 :EORB -0.653215130066 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460441070 Ry :2S 001: 2S -59.385031253 Ry :2PP001: 2P* -51.087169152 Ry :2P 001: 2P -50.169753129 Ry :3S 001: 3S -6.055858070 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.509 0.000 0.000 -1423.509 :1S 002: 1S -918.028471355 Ry :2S 002: 2S -117.294138198 Ry :2PP002: 2P* -105.141737096 Ry :2P 002: 2P -102.072355091 Ry :3S 002: 3S -14.906867288 Ry :3PP002: 3P* -10.751564967 Ry :3P 002: 3P -10.320003984 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800672 0.000000 14883.075267 14888.875939 :RTO002: 2 54.280667 0.000000 39112.308558 39166.589225 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6133823 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0490749 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6428825 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170922 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483467 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431072 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007906 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002161 :DIS : CHARGE DISTANCE ( 0.0007906 for atom 1 spin 1) 0.0005033 :BIG check (qbig,qrms,qtot) 0.264D-03 0.410D-03 0.503D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77565 DISTAN 0.585D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.503D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.245D+01 :INFO : Block 2 0.644D+00 :INFO : Block 3 0.153D+01 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 81 :INFO : Reduction 0.9971 Expected 0.0695 Next 0.0277 All 1.0039 :INFO : Bounds 0.502D-01 0.200D+00 0.361D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 3.843 RED 0.997 PRED 0.069 NEXT 0.028 :INFO : DMIXM and Projections 0.502D-01 0.277D-01 :DIRP : |BROYD|= 0.193D-03 |PRATT|= 0.571D-04 ANGLE= 91.8 DEGREES :DIRB : |BROYD|= 0.444D-03 |PRATT|= 0.484D-03 ANGLE= 112.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6171115 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483485 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430957 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626693 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.232 0.000 0.000 367.232 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.232 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.232000000 partial forces ------- FeSe.scf0 -------- --------- :ITE105:105. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.44715 *10**21 V / m**2 V20 TOT/SRF= 0.38724 -0.05035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22357 0.00000 0.00000 -0.22357 0.00000 0.00000 0.00000 -0.22357 0.00000 0.00000 -0.22357 0.00000 0.00000 0.00000 0.44715 0.00000 0.00000 0.44715 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 Se VCOUL-ZERO = 0.12968E+00 :EFG002: EFG = -4.45390 *10**21 V / m**2 V20 TOT/SRF= -3.85719 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22695 0.00000 0.00000 2.22695 0.00000 0.00000 0.00000 2.22695 0.00000 0.00000 2.22695 0.00000 0.00000 0.00000 -4.45390 0.00000 0.00000 -4.45390 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.351 0.000 0.000 1790.351 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482398E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482398E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461860E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461860E-03 :DEN : DENSITY INTEGRALS = -6223.858643 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65676 0.65098 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42511 -0.65676 -0.76835 v5,v5c,v5x 0.17185 0.65098 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75322 -0.67781 v5,v5c,v5x 0.07541 0.75322 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5696221 -3.5696221 -3.5611485 -3.5611485 -3.5576093 :EIG00006: -3.5557283 -3.1244320 -3.1243715 -3.1239234 -3.1239025 :EIG00011: -3.1234205 -3.1234205 -3.1233729 -3.1233729 -3.1226823 :EIG00016: -3.1226390 -0.6613448 -0.5701422 -0.0390672 0.0789658 :EIG00021: 0.0954259 0.0954259 0.1521700 0.1592673 0.1592673 :EIG00026: 0.2852653 0.2877516 0.3302771 0.3454439 0.3454439 :EIG00031: 0.3793041 0.4271500 0.5277620 0.5277620 0.5880346 :EIG00036: 0.7363344 0.7983180 0.8922894 0.8922894 0.9150033 :EIG00041: 1.2863305 1.3448189 1.3572794 1.3694723 1.3755134 :EIG00046: 1.3796073 1.3796073 1.4297788 1.4671819 1.4671819 :EIG00051: 1.5864090 1.5864090 1.6774001 1.7094205 1.8899876 :EIG00056: 1.9657049 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082587 0.146849 2.00000000 :BAN00023: 23 0.101019 0.159460 2.00000000 :BAN00024: 24 0.121809 0.179470 2.00000000 :BAN00025: 25 0.157460 0.241588 2.00000000 :BAN00026: 26 0.202804 0.289101 2.00000000 :BAN00027: 27 0.223697 0.300862 2.00000000 :BAN00028: 28 0.225935 0.330277 1.99972804 :BAN00029: 29 0.269863 0.359306 1.92598093 :BAN00030: 30 0.269863 0.359306 1.85900925 :BAN00031: 31 0.307237 0.454295 0.11864582 :BAN00032: 32 0.307503 0.455504 0.09663596 :BAN00033: 33 0.393733 0.527762 0.00000000 :BAN00034: 34 0.393733 0.527762 0.00000000 :BAN00035: 35 0.588035 0.851743 0.00000000 :BAN00036: 36 0.695150 0.862227 0.00000000 :BAN00037: 37 0.771406 0.970789 0.00000000 Energy to separate low and high energystates: -0.08907 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83013 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42116 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049994 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1839 0.0345 2.1280 4.3100 0.0000 1.3832 1.2376 1.2388 2.3243 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1032 6.1278 0.2522 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.611249 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643293 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183310.0436 0.0108 0.7440 1.4393 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0779 2.1688 0.0996 0.0618 0.2131 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.447812 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.172646720 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5553404633 = 26.1924918629 sum_i Sigma_oo(i)*n(i)/2= 81.970458107 *n/2= 81.9990623752 :EORB -0.653215130066 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460428922 Ry :2S 001: 2S -59.385031181 Ry :2PP001: 2P* -51.087167715 Ry :2P 001: 2P -50.169751811 Ry :3S 001: 3S -6.055857803 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.294 0.000 0.000 -1423.294 :1S 002: 1S -918.028479269 Ry :2S 002: 2S -117.294146007 Ry :2PP002: 2P* -105.141744971 Ry :2P 002: 2P -102.072362957 Ry :3S 002: 3S -14.906872527 Ry :3PP002: 3P* -10.751570181 Ry :3P 002: 3P -10.320009137 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800606 0.000000 14883.075014 14888.875620 :RTO002: 2 54.280641 0.000000 39112.309428 39166.590068 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6133850 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0490606 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6428955 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6171115 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483485 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430957 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008195 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001953 :DIS : CHARGE DISTANCE ( 0.0008195 for atom 1 spin 1) 0.0005074 :BIG check (qbig,qrms,qtot) 0.273D-03 0.421D-03 0.507D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77558 DISTAN 0.589D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.517D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.250D+01 :INFO : Block 2 0.646D+00 :INFO : Block 3 0.151D+01 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 82 :INFO : Reduction 1.0173 Expected 0.0277 Next 0.0249 All 1.0272 :INFO : Bounds 0.489D-01 0.200D+00 0.402D+01 0.489D-01 :DIRM : MEMORY 8/8 RESCALE 3.915 RED 1.017 PRED 0.028 NEXT 0.025 :INFO : DMIXM and Projections 0.489D-01 0.249D-01 :DIRP : |BROYD|= 0.190D-04 |PRATT|= 0.570D-04 ANGLE= 54.4 DEGREES :DIRB : |BROYD|= 0.105D-03 |PRATT|= 0.484D-03 ANGLE= 55.2 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6171065 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483502 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430965 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626690 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.057 0.000 0.000 367.057 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.057 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.057000000 partial forces ------- FeSe.scf0 -------- --------- :ITE106:106. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.44781 *10**21 V / m**2 V20 TOT/SRF= 0.38782 -0.05035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22391 0.00000 0.00000 -0.22391 0.00000 0.00000 0.00000 -0.22391 0.00000 0.00000 -0.22391 0.00000 0.00000 0.00000 0.44781 0.00000 0.00000 0.44781 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 Se VCOUL-ZERO = 0.12968E+00 :EFG002: EFG = -4.45363 *10**21 V / m**2 V20 TOT/SRF= -3.85695 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22681 0.00000 0.00000 2.22681 0.00000 0.00000 0.00000 2.22681 0.00000 0.00000 2.22681 0.00000 0.00000 0.00000 -4.45363 0.00000 0.00000 -4.45363 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.321 0.000 0.000 1790.321 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482469E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482469E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461836E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461836E-03 :DEN : DENSITY INTEGRALS = -6223.858786 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65676 0.65098 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42510 -0.65676 -0.76835 v5,v5c,v5x 0.17185 0.65098 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75322 -0.67781 v5,v5c,v5x 0.07541 0.75322 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5696174 -3.5696174 -3.5611438 -3.5611438 -3.5576075 :EIG00006: -3.5557265 -3.1244322 -3.1243718 -3.1239237 -3.1239028 :EIG00011: -3.1234209 -3.1234209 -3.1233733 -3.1233733 -3.1226828 :EIG00016: -3.1226395 -0.6613447 -0.5701421 -0.0390669 0.0789679 :EIG00021: 0.0954273 0.0954273 0.1521739 0.1592680 0.1592680 :EIG00026: 0.2852670 0.2877530 0.3302816 0.3454460 0.3454460 :EIG00031: 0.3793090 0.4271503 0.5277632 0.5277632 0.5880346 :EIG00036: 0.7363357 0.7983185 0.8922900 0.8922900 0.9150033 :EIG00041: 1.2863306 1.3448190 1.3572792 1.3694729 1.3755134 :EIG00046: 1.3796078 1.3796078 1.4297789 1.4671818 1.4671818 :EIG00051: 1.5864090 1.5864090 1.6773995 1.7094206 1.8899871 :EIG00056: 1.9657061 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082588 0.146850 2.00000000 :BAN00023: 23 0.101021 0.159463 2.00000000 :BAN00024: 24 0.121810 0.179471 2.00000000 :BAN00025: 25 0.157460 0.241592 2.00000000 :BAN00026: 26 0.202806 0.289102 2.00000000 :BAN00027: 27 0.223700 0.300863 2.00000000 :BAN00028: 28 0.225936 0.330282 1.99972379 :BAN00029: 29 0.269865 0.359308 1.92598688 :BAN00030: 30 0.269865 0.359308 1.85901231 :BAN00031: 31 0.307240 0.454296 0.11865122 :BAN00032: 32 0.307505 0.455505 0.09663952 :BAN00033: 33 0.393736 0.527763 0.00000000 :BAN00034: 34 0.393736 0.527763 0.00000000 :BAN00035: 35 0.588035 0.851744 0.00000000 :BAN00036: 36 0.695151 0.862228 0.00000000 :BAN00037: 37 0.771407 0.970790 0.00000000 Energy to separate low and high energystates: -0.08907 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83013 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42117 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049977 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1839 0.0345 2.1280 4.3100 0.0000 1.3832 1.2376 1.2388 2.3243 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1032 6.1277 0.2522 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.610444 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643300 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183310.0436 0.0108 0.7440 1.4393 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0779 2.1688 0.0996 0.0618 0.2131 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.448009 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.172566445 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5553404633 = 26.1924918629 sum_i Sigma_oo(i)*n(i)/2= 81.970458107 *n/2= 81.9990623752 :EORB -0.653215130066 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460426676 Ry :2S 001: 2S -59.385026926 Ry :2PP001: 2P* -51.087163687 Ry :2P 001: 2P -50.169747763 Ry :3S 001: 3S -6.055853919 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.277 0.000 0.000 -1423.277 :1S 002: 1S -918.028480260 Ry :2S 002: 2S -117.294146879 Ry :2PP002: 2P* -105.141745874 Ry :2P 002: 2P -102.072363855 Ry :3S 002: 3S -14.906872884 Ry :3PP002: 3P* -10.751570536 Ry :3P 002: 3P -10.320009483 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800603 0.000000 14883.074966 14888.875569 :RTO002: 2 54.280638 0.000000 39112.309394 39166.590031 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6134026 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0490443 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429030 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6171065 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483502 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430965 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007997 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001893 :DIS : CHARGE DISTANCE ( 0.0007997 for atom 1 spin 1) 0.0004945 :BIG check (qbig,qrms,qtot) 0.267D-03 0.411D-03 0.494D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77558 DISTAN 0.580D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.505D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.255D+01 :INFO : Block 2 0.647D+00 :INFO : Block 3 0.148D+01 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 83 :INFO : Reduction 0.9802 Expected 0.0249 Next 0.0262 All 0.9767 :INFO : Bounds 0.501D-01 0.200D+00 0.381D+01 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 3.990 RED 0.980 PRED 0.025 NEXT 0.026 :INFO : DMIXM and Projections 0.501D-01 0.262D-01 :DIRP : |BROYD|= 0.718D-05 |PRATT|= 0.585D-04 ANGLE= 49.3 DEGREES :DIRB : |BROYD|= 0.409D-04 |PRATT|= 0.484D-03 ANGLE= 54.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6171043 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483511 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430967 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626687 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.044 0.000 0.000 367.044 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.044 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.044000000 partial forces ------- FeSe.scf0 -------- --------- :ITE107:107. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.44816 *10**21 V / m**2 V20 TOT/SRF= 0.38812 -0.05035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22408 0.00000 0.00000 -0.22408 0.00000 0.00000 0.00000 -0.22408 0.00000 0.00000 -0.22408 0.00000 0.00000 0.00000 0.44816 0.00000 0.00000 0.44816 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 Se VCOUL-ZERO = 0.12968E+00 :EFG002: EFG = -4.45350 *10**21 V / m**2 V20 TOT/SRF= -3.85685 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22675 0.00000 0.00000 2.22675 0.00000 0.00000 0.00000 2.22675 0.00000 0.00000 2.22675 0.00000 0.00000 0.00000 -4.45350 0.00000 0.00000 -4.45350 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.301 0.000 0.000 1790.301 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482488E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482488E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461828E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461828E-03 :DEN : DENSITY INTEGRALS = -6223.858843 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65675 0.65098 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42510 -0.65675 -0.76835 v5,v5c,v5x 0.17185 0.65098 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75322 -0.67781 v5,v5c,v5x 0.07541 0.75322 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5696154 -3.5696154 -3.5611417 -3.5611417 -3.5576069 :EIG00006: -3.5557259 -3.1244323 -3.1243719 -3.1239238 -3.1239029 :EIG00011: -3.1234211 -3.1234211 -3.1233735 -3.1233735 -3.1226829 :EIG00016: -3.1226397 -0.6613446 -0.5701421 -0.0390667 0.0789689 :EIG00021: 0.0954279 0.0954279 0.1521758 0.1592683 0.1592683 :EIG00026: 0.2852677 0.2877535 0.3302836 0.3454468 0.3454468 :EIG00031: 0.3793112 0.4271504 0.5277636 0.5277636 0.5880347 :EIG00036: 0.7363365 0.7983186 0.8922903 0.8922903 0.9150033 :EIG00041: 1.2863306 1.3448190 1.3572792 1.3694730 1.3755134 :EIG00046: 1.3796081 1.3796081 1.4297790 1.4671818 1.4671818 :EIG00051: 1.5864090 1.5864090 1.6773995 1.7094207 1.8899870 :EIG00056: 1.9657067 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082588 0.146851 2.00000000 :BAN00023: 23 0.101021 0.159465 2.00000000 :BAN00024: 24 0.121811 0.179471 2.00000000 :BAN00025: 25 0.157461 0.241593 2.00000000 :BAN00026: 26 0.202807 0.289103 2.00000000 :BAN00027: 27 0.223701 0.300864 2.00000000 :BAN00028: 28 0.225937 0.330284 1.99971917 :BAN00029: 29 0.269866 0.359308 1.92598646 :BAN00030: 30 0.269866 0.359308 1.85900811 :BAN00031: 31 0.307241 0.454297 0.11864940 :BAN00032: 32 0.307506 0.455506 0.09663792 :BAN00033: 33 0.393737 0.527764 0.00000000 :BAN00034: 34 0.393737 0.527764 0.00000000 :BAN00035: 35 0.588035 0.851744 0.00000000 :BAN00036: 36 0.695151 0.862228 0.00000000 :BAN00037: 37 0.771407 0.970791 0.00000000 Energy to separate low and high energystates: -0.08907 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83013 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42117 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049970 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1839 0.0345 2.1280 4.3100 0.0000 1.3832 1.2375 1.2388 2.3243 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1032 6.1277 0.2522 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.610011 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643304 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183310.0436 0.0108 0.7440 1.4393 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0779 2.1688 0.0996 0.0618 0.2131 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.448077 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.172530850 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5553404633 = 26.1924918629 sum_i Sigma_oo(i)*n(i)/2= 81.970458107 *n/2= 81.9990623752 :EORB -0.653215130066 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460426061 Ry :2S 001: 2S -59.385025420 Ry :2PP001: 2P* -51.087162288 Ry :2P 001: 2P -50.169746355 Ry :3S 001: 3S -6.055852290 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.266 0.000 0.000 -1423.266 :1S 002: 1S -918.028480636 Ry :2S 002: 2S -117.294147213 Ry :2PP002: 2P* -105.141746219 Ry :2P 002: 2P -102.072364199 Ry :3S 002: 3S -14.906873024 Ry :3PP002: 3P* -10.751570676 Ry :3P 002: 3P -10.320009619 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800598 0.000000 14883.074945 14888.875543 :RTO002: 2 54.280634 0.000000 39112.309386 39166.590020 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6134103 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0490369 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429065 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6171043 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483511 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430967 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007918 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001864 :DIS : CHARGE DISTANCE ( 0.0007918 for atom 1 spin 1) 0.0004891 :BIG check (qbig,qrms,qtot) 0.264D-03 0.407D-03 0.489D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77558 DISTAN 0.576D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.500D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.260D+01 :INFO : Block 2 0.648D+00 :INFO : Block 3 0.146D+01 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 84 :INFO : Reduction 0.9913 Expected 0.0262 Next 0.0192 All 0.9901 :INFO : Bounds 0.506D-01 0.200D+00 0.520D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 4.068 RED 0.991 PRED 0.026 NEXT 0.019 :INFO : DMIXM and Projections 0.506D-01 0.192D-01 :DIRP : |BROYD|= 0.514D-04 |PRATT|= 0.598D-04 ANGLE= 130.7 DEGREES :DIRB : |BROYD|= 0.286D-03 |PRATT|= 0.484D-03 ANGLE= 126.5 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6171208 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483451 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430945 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626686 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.035 0.000 0.000 367.035 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.035 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.035000000 partial forces ------- FeSe.scf0 -------- --------- :ITE108:108. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.44516 *10**21 V / m**2 V20 TOT/SRF= 0.38552 -0.05036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22258 0.00000 0.00000 -0.22258 0.00000 0.00000 0.00000 -0.22258 0.00000 0.00000 -0.22258 0.00000 0.00000 0.00000 0.44516 0.00000 0.00000 0.44516 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 Se VCOUL-ZERO = 0.12968E+00 :EFG002: EFG = -4.45463 *10**21 V / m**2 V20 TOT/SRF= -3.85783 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22732 0.00000 0.00000 2.22732 0.00000 0.00000 0.00000 2.22732 0.00000 0.00000 2.22732 0.00000 0.00000 0.00000 -4.45463 0.00000 0.00000 -4.45463 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.351 0.000 0.000 1790.351 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482429E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482429E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461818E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461818E-03 :DEN : DENSITY INTEGRALS = -6223.858485 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65676 0.65098 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42511 -0.65676 -0.76835 v5,v5c,v5x 0.17185 0.65098 -0.47913 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07541 0.75322 -0.67781 v5,v5c,v5x 0.07541 0.75322 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5696280 -3.5696280 -3.5611544 -3.5611544 -3.5576071 :EIG00006: -3.5557261 -3.1244336 -3.1243732 -3.1239251 -3.1239042 :EIG00011: -3.1234219 -3.1234219 -3.1233743 -3.1233743 -3.1226836 :EIG00016: -3.1226403 -0.6613453 -0.5701427 -0.0390678 0.0789624 :EIG00021: 0.0954251 0.0954251 0.1521643 0.1592665 0.1592665 :EIG00026: 0.2852656 0.2877518 0.3302708 0.3454428 0.3454428 :EIG00031: 0.3792974 0.4271490 0.5277612 0.5277612 0.5880340 :EIG00036: 0.7363320 0.7983182 0.8922881 0.8922881 0.9150039 :EIG00041: 1.2863302 1.3448187 1.3572795 1.3694716 1.3755130 :EIG00046: 1.3796064 1.3796064 1.4297786 1.4671816 1.4671816 :EIG00051: 1.5864085 1.5864085 1.6773989 1.7094203 1.8899865 :EIG00056: 1.9657031 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082586 0.146848 2.00000000 :BAN00023: 23 0.101016 0.159454 2.00000000 :BAN00024: 24 0.121807 0.179469 2.00000000 :BAN00025: 25 0.157459 0.241584 2.00000000 :BAN00026: 26 0.202802 0.289101 2.00000000 :BAN00027: 27 0.223694 0.300862 2.00000000 :BAN00028: 28 0.225933 0.330271 1.99974057 :BAN00029: 29 0.269861 0.359305 1.92597390 :BAN00030: 30 0.269861 0.359305 1.85900724 :BAN00031: 31 0.307236 0.454293 0.11864254 :BAN00032: 32 0.307501 0.455502 0.09663574 :BAN00033: 33 0.393730 0.527761 0.00000000 :BAN00034: 34 0.393730 0.527761 0.00000000 :BAN00035: 35 0.588034 0.851743 0.00000000 :BAN00036: 36 0.695150 0.862226 0.00000000 :BAN00037: 37 0.771405 0.970788 0.00000000 Energy to separate low and high energystates: -0.08907 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83012 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42116 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050005 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1839 0.0345 2.1280 4.3100 0.0000 1.3832 1.2376 1.2388 2.3242 0.0000 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: 0.0621 -0.6220 6.0473 -3.5329 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1032 6.1278 0.2522 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.613577 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643288 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183310.0436 0.0108 0.7440 1.4393 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1028 0.0779 2.1688 0.0996 0.0618 0.2131 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.447682 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.172759803 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5553404633 = 26.1924918629 sum_i Sigma_oo(i)*n(i)/2= 81.970458107 *n/2= 81.9990623752 :EORB -0.653215130066 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460423668 Ry :2S 001: 2S -59.385031074 Ry :2PP001: 2P* -51.087166949 Ry :2P 001: 2P -50.169751104 Ry :3S 001: 3S -6.055861090 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.295 0.000 0.000 -1423.295 :1S 002: 1S -918.028481378 Ry :2S 002: 2S -117.294147951 Ry :2PP002: 2P* -105.141746943 Ry :2P 002: 2P -102.072364924 Ry :3S 002: 3S -14.906874050 Ry :3PP002: 3P* -10.751571695 Ry :3P 002: 3P -10.320010640 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800611 0.000000 14883.075079 14888.875690 :RTO002: 2 54.280664 0.000000 39112.309478 39166.590141 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6133707 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0490722 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6428911 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6171208 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483451 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430945 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008348 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001992 :DIS : CHARGE DISTANCE ( 0.0008348 for atom 1 spin 1) 0.0005170 :BIG check (qbig,qrms,qtot) 0.278D-03 0.429D-03 0.517D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77558 DISTAN 0.604D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.530D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.266D+01 :INFO : Block 2 0.649D+00 :INFO : Block 3 0.144D+01 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 85 :INFO : Reduction 1.0543 Expected 0.0192 Next 0.0169 All 1.0589 :INFO : Bounds 0.477D-01 0.200D+00 0.591D+01 0.477D-01 :DIRM : MEMORY 8/8 RESCALE 4.152 RED 1.054 PRED 0.019 NEXT 0.017 :INFO : DMIXM and Projections 0.477D-01 0.169D-01 :DIRP : |BROYD|= 0.157D-04 |PRATT|= 0.605D-04 ANGLE= 134.9 DEGREES :DIRB : |BROYD|= 0.749D-04 |PRATT|= 0.484D-03 ANGLE= 129.5 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6171259 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483429 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430941 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626692 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.056 0.000 0.000 367.056 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.056 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.056000000 partial forces ------- FeSe.scf0 -------- --------- :ITE109:109. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31467E+00 :EFG001: EFG = 0.44422 *10**21 V / m**2 V20 TOT/SRF= 0.38471 -0.05036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22211 0.00000 0.00000 -0.22211 0.00000 0.00000 0.00000 -0.22211 0.00000 0.00000 -0.22211 0.00000 0.00000 0.00000 0.44422 0.00000 0.00000 0.44422 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 Se VCOUL-ZERO = 0.12968E+00 :EFG002: EFG = -4.45506 *10**21 V / m**2 V20 TOT/SRF= -3.85819 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22753 0.00000 0.00000 2.22753 0.00000 0.00000 0.00000 2.22753 0.00000 0.00000 2.22753 0.00000 0.00000 0.00000 -4.45506 0.00000 0.00000 -4.45506 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.376 0.000 0.000 1790.376 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482411E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482411E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461813E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461813E-03 :DEN : DENSITY INTEGRALS = -6223.858350 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65677 0.65098 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42512 -0.65677 -0.76835 v5,v5c,v5x 0.17185 0.65098 -0.47913 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07541 0.75322 -0.67781 v5,v5c,v5x 0.07541 0.75322 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5696324 -3.5696324 -3.5611588 -3.5611588 -3.5576073 :EIG00006: -3.5557263 -3.1244339 -3.1243735 -3.1239254 -3.1239045 :EIG00011: -3.1234221 -3.1234221 -3.1233745 -3.1233745 -3.1226838 :EIG00016: -3.1226405 -0.6613456 -0.5701430 -0.0390684 0.0789599 :EIG00021: 0.0954241 0.0954241 0.1521602 0.1592659 0.1592659 :EIG00026: 0.2852649 0.2877512 0.3302663 0.3454414 0.3454414 :EIG00031: 0.3792926 0.4271485 0.5277604 0.5277604 0.5880336 :EIG00036: 0.7363302 0.7983181 0.8922872 0.8922872 0.9150043 :EIG00041: 1.2863300 1.3448188 1.3572795 1.3694713 1.3755127 :EIG00046: 1.3796055 1.3796055 1.4297786 1.4671816 1.4671816 :EIG00051: 1.5864083 1.5864083 1.6773980 1.7094200 1.8899857 :EIG00056: 1.9657019 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082585 0.146847 2.00000000 :BAN00023: 23 0.101014 0.159450 2.00000000 :BAN00024: 24 0.121805 0.179468 2.00000000 :BAN00025: 25 0.157458 0.241581 2.00000000 :BAN00026: 26 0.202800 0.289100 2.00000000 :BAN00027: 27 0.223691 0.300862 2.00000000 :BAN00028: 28 0.225932 0.330266 1.99974803 :BAN00029: 29 0.269859 0.359303 1.92596967 :BAN00030: 30 0.269859 0.359303 1.85900705 :BAN00031: 31 0.307234 0.454292 0.11864017 :BAN00032: 32 0.307500 0.455501 0.09663507 :BAN00033: 33 0.393727 0.527760 0.00000000 :BAN00034: 34 0.393727 0.527760 0.00000000 :BAN00035: 35 0.588034 0.851742 0.00000000 :BAN00036: 36 0.695149 0.862226 0.00000000 :BAN00037: 37 0.771404 0.970787 0.00000000 Energy to separate low and high energystates: -0.08907 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83012 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42116 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050018 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1839 0.0345 2.1280 4.3100 0.0000 1.3832 1.2376 1.2389 2.3242 0.0000 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: 0.0621 -0.6220 6.0473 -3.5329 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1032 6.1278 0.2522 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.614781 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643283 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183310.0436 0.0108 0.7440 1.4393 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1028 0.0779 2.1688 0.0996 0.0618 0.2131 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.447566 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.172839758 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5553404633 = 26.1924918629 sum_i Sigma_oo(i)*n(i)/2= 81.970458107 *n/2= 81.9990623752 :EORB -0.653215130066 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460424280 Ry :2S 001: 2S -59.385033394 Ry :2PP001: 2P* -51.087169057 Ry :2P 001: 2P -50.169753230 Ry :3S 001: 3S -6.055864138 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.310 0.000 0.000 -1423.310 :1S 002: 1S -918.028481622 Ry :2S 002: 2S -117.294148153 Ry :2PP002: 2P* -105.141747148 Ry :2P 002: 2P -102.072365128 Ry :3S 002: 3S -14.906874319 Ry :3PP002: 3P* -10.751571962 Ry :3P 002: 3P -10.320010906 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800618 0.000000 14883.075111 14888.875729 :RTO002: 2 54.280674 0.000000 39112.309473 39166.590147 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6133570 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0490848 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6428853 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6171259 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483429 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430941 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008484 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002043 :DIS : CHARGE DISTANCE ( 0.0008484 for atom 1 spin 1) 0.0005264 :BIG check (qbig,qrms,qtot) 0.283D-03 0.436D-03 0.526D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77558 DISTAN 0.614D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.539D-02 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Block 1 0.352D+01 :INFO : Block 2 0.630D+00 :INFO : Block 3 0.158D+01 :INFO : Dynamic rescale 0.562D+01 :INFO : Number of Memory Steps 8 Skipping 86 :INFO : Reduction 1.0169 Expected 0.0169 Next 0.0554 All 1.0177 :INFO : Bounds 0.469D-01 0.200D+00 0.180D+01 0.469D-01 :DIRM : MEMORY 8/8 RESCALE 5.617 RED 1.017 PRED 0.017 NEXT 0.055 :INFO : DMIXM and Projections 0.469D-01 0.554D-01 :DIRP : |BROYD|= 0.124D-02 |PRATT|= 0.817D-04 ANGLE= 35.7 DEGREES :DIRB : |BROYD|= 0.407D-02 |PRATT|= 0.488D-03 ANGLE= 46.1 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168187 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484403 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431503 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626695 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.066 0.000 0.000 367.066 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.066 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.066000000 partial forces ------- FeSe.scf0 -------- --------- :ITE110:110. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.48192 *10**21 V / m**2 V20 TOT/SRF= 0.41736 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24096 0.00000 0.00000 -0.24096 0.00000 0.00000 0.00000 -0.24096 0.00000 0.00000 -0.24096 0.00000 0.00000 0.00000 0.48192 0.00000 0.00000 0.48192 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 Se VCOUL-ZERO = 0.12968E+00 :EFG002: EFG = -4.42894 *10**21 V / m**2 V20 TOT/SRF= -3.83557 0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21447 0.00000 0.00000 2.21447 0.00000 0.00000 0.00000 2.21447 0.00000 0.00000 2.21447 0.00000 0.00000 0.00000 -4.42894 0.00000 0.00000 -4.42894 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.105 0.000 0.000 1790.105 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483994E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483994E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461443E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461443E-03 :DEN : DENSITY INTEGRALS = -6223.867295 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65658 0.65096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42494 -0.65658 -0.76835 v5,v5c,v5x 0.17183 0.65096 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694033 -3.5694033 -3.5609285 -3.5609285 -3.5575814 :EIG00006: -3.5557003 -3.1244056 -3.1243452 -3.1238966 -3.1238757 :EIG00011: -3.1234003 -3.1234003 -3.1233528 -3.1233528 -3.1226647 :EIG00016: -3.1226215 -0.6613362 -0.5701342 -0.0390416 0.0790769 :EIG00021: 0.0954730 0.0954730 0.1523606 0.1592942 0.1592942 :EIG00026: 0.2853086 0.2877906 0.3304939 0.3455191 0.3455191 :EIG00031: 0.3795359 0.4271775 0.5278069 0.5278069 0.5880405 :EIG00036: 0.7364058 0.7983266 0.8923267 0.8923267 0.9149852 :EIG00041: 1.2863438 1.3448247 1.3572782 1.3694933 1.3755224 :EIG00046: 1.3796304 1.3796304 1.4297765 1.4671835 1.4671835 :EIG00051: 1.5864216 1.5864216 1.6773975 1.7094249 1.8899888 :EIG00056: 1.9657665 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082629 0.146895 2.00000000 :BAN00023: 23 0.101112 0.159645 2.00000000 :BAN00024: 24 0.121875 0.179505 2.00000000 :BAN00025: 25 0.157487 0.241747 2.00000000 :BAN00026: 26 0.202901 0.289145 2.00000000 :BAN00027: 27 0.223822 0.300895 2.00000000 :BAN00028: 28 0.226004 0.330494 1.99928403 :BAN00029: 29 0.269954 0.359377 1.92619578 :BAN00030: 30 0.269954 0.359377 1.85904895 :BAN00031: 31 0.307330 0.454365 0.11877960 :BAN00032: 32 0.307595 0.455572 0.09669165 :BAN00033: 33 0.393860 0.527807 0.00000000 :BAN00034: 34 0.393860 0.527807 0.00000000 :BAN00035: 35 0.588040 0.851757 0.00000000 :BAN00036: 36 0.695177 0.862252 0.00000000 :BAN00037: 37 0.771447 0.970837 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83025 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42128 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049361 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1832 0.0345 2.1280 4.3100 0.0000 1.3835 1.2369 1.2383 2.3246 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1033 6.1271 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.557129 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643565 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7441 1.4394 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0780 2.1691 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.453502 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168486114 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5553404633 = 26.1924918629 sum_i Sigma_oo(i)*n(i)/2= 81.970458107 *n/2= 81.9990623752 :EORB -0.653215130066 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460324257 Ry :2S 001: 2S -59.384860106 Ry :2PP001: 2P* -51.087004174 Ry :2P 001: 2P -50.169587617 Ry :3S 001: 3S -6.055695786 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.079 0.000 0.000 -1423.079 :1S 002: 1S -918.028450356 Ry :2S 002: 2S -117.294120306 Ry :2PP002: 2P* -105.141718884 Ry :2P 002: 2P -102.072336927 Ry :3S 002: 3S -14.906849296 Ry :3PP002: 3P* -10.751547068 Ry :3P 002: 3P -10.319986116 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800452 0.000000 14883.075352 14888.875804 :RTO002: 2 54.280178 0.000000 39112.307897 39166.588075 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141071 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484273 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431676 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168187 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484403 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431503 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000389 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000216 :DIS : CHARGE DISTANCE ( 0.0000389 for atom 1 spin 1) 0.0000303 :BIG check (qbig,qrms,qtot) 0.130D-04 0.222D-04 0.303D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77575 DISTAN 0.118D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.246D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.310D+01 :INFO : Block 2 0.640D+00 :INFO : Block 3 0.148D+01 :INFO : Dynamic rescale 0.489D+01 :INFO : Number of Memory Steps 8 Skipping 87 :INFO : Reduction 0.1393 Expected 0.0554 Next 0.9662 All 0.0531 :INFO : Bounds 0.938D-01 0.200D+00 0.103D+00 0.938D-01 :DIRM : MEMORY 8/8 RESCALE 4.888 RED 0.139 PRED 0.055 NEXT 0.966 :INFO : DMIXM and Projections 0.938D-01 0.966D+00 :DIRP : |BROYD|= 0.310D-04 |PRATT|= 0.273D-04 ANGLE= 42.8 DEGREES :DIRB : |BROYD|= 0.693D-04 |PRATT|= 0.516D-04 ANGLE= 30.7 DEGREES MSEC1 MIXING SCHEME WITH 0.094 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168153 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484392 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431531 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626562 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.026 0.000 0.000 367.026 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.026 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.026000000 partial forces ------- FeSe.scf0 -------- --------- :ITE111:111. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31467E+00 :EFG001: EFG = 0.48131 *10**21 V / m**2 V20 TOT/SRF= 0.41683 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24066 0.00000 0.00000 -0.24066 0.00000 0.00000 0.00000 -0.24066 0.00000 0.00000 -0.24066 0.00000 0.00000 0.00000 0.48131 0.00000 0.00000 0.48131 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 Se VCOUL-ZERO = 0.12968E+00 :EFG002: EFG = -4.42818 *10**21 V / m**2 V20 TOT/SRF= -3.83491 0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21409 0.00000 0.00000 2.21409 0.00000 0.00000 0.00000 2.21409 0.00000 0.00000 2.21409 0.00000 0.00000 0.00000 -4.42818 0.00000 0.00000 -4.42818 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.163 0.000 0.000 1790.163 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483978E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483978E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461387E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461387E-03 :DEN : DENSITY INTEGRALS = -6223.867482 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65658 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42494 -0.65658 -0.76835 v5,v5c,v5x 0.17183 0.65097 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694022 -3.5694022 -3.5609274 -3.5609274 -3.5575803 :EIG00006: -3.5556993 -3.1244046 -3.1243441 -3.1238955 -3.1238746 :EIG00011: -3.1233993 -3.1233993 -3.1233518 -3.1233518 -3.1226638 :EIG00016: -3.1226205 -0.6613361 -0.5701339 -0.0390412 0.0790770 :EIG00021: 0.0954730 0.0954730 0.1523607 0.1592942 0.1592942 :EIG00026: 0.2853089 0.2877912 0.3304944 0.3455195 0.3455195 :EIG00031: 0.3795366 0.4271785 0.5278077 0.5278077 0.5880402 :EIG00036: 0.7364057 0.7983268 0.8923268 0.8923268 0.9149849 :EIG00041: 1.2863447 1.3448252 1.3572786 1.3694936 1.3755227 :EIG00046: 1.3796296 1.3796296 1.4297761 1.4671840 1.4671840 :EIG00051: 1.5864224 1.5864224 1.6773973 1.7094247 1.8899886 :EIG00056: 1.9657670 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082629 0.146896 2.00000000 :BAN00023: 23 0.101113 0.159645 2.00000000 :BAN00024: 24 0.121875 0.179505 2.00000000 :BAN00025: 25 0.157487 0.241747 2.00000000 :BAN00026: 26 0.202901 0.289146 2.00000000 :BAN00027: 27 0.223822 0.300896 2.00000000 :BAN00028: 28 0.226003 0.330494 1.99928347 :BAN00029: 29 0.269954 0.359378 1.92619612 :BAN00030: 30 0.269954 0.359378 1.85904954 :BAN00031: 31 0.307330 0.454366 0.11877928 :BAN00032: 32 0.307596 0.455573 0.09669159 :BAN00033: 33 0.393861 0.527808 0.00000000 :BAN00034: 34 0.393861 0.527808 0.00000000 :BAN00035: 35 0.588040 0.851757 0.00000000 :BAN00036: 36 0.695177 0.862253 0.00000000 :BAN00037: 37 0.771447 0.970838 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83025 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048865 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1827 0.0345 2.1281 4.3100 0.0000 1.3839 1.2362 1.2385 2.3241 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1034 6.1266 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.542106 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.644029 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184110.0436 0.0108 0.7443 1.4398 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0781 2.1696 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.452618 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167063729 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5291360059 = 26.1897590616 sum_i Sigma_oo(i)*n(i)/2= 81.9523006269 *n/2= 81.9439631456 :EORB -0.648967676522 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460316705 Ry :2S 001: 2S -59.384855212 Ry :2PP001: 2P* -51.086998903 Ry :2P 001: 2P -50.169582381 Ry :3S 001: 3S -6.055694569 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.102 0.000 0.000 -1423.102 :1S 002: 1S -918.028449472 Ry :2S 002: 2S -117.294119659 Ry :2PP002: 2P* -105.141718217 Ry :2P 002: 2P -102.072336263 Ry :3S 002: 3S -14.906848270 Ry :3PP002: 3P* -10.751546039 Ry :3P 002: 3P -10.319985078 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800822 0.000000 14883.075400 14888.876222 :RTO002: 2 54.280088 0.000000 39112.307992 39166.588079 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141697 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479319 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6436318 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168153 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484392 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431531 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004681 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004347 :DIS : CHARGE DISTANCE ( 0.0004681 for atom 1 spin 1) 0.0004514 :BIG check (qbig,qrms,qtot) 0.156D-03 0.319D-03 0.451D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77575 DISTAN 0.808D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.263D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.296D+01 :INFO : Block 2 0.656D+00 :INFO : Block 3 0.133D+01 :INFO : Dynamic rescale 0.462D+01 :INFO : Number of Memory Steps 8 Skipping 88 :INFO : Reduction 8.9924 Expected 0.9662 Next 0.0810 All 9.8632 :INFO : Bounds 0.469D-01 0.200D+00 0.123D+01 0.469D-01 :DIRM : MEMORY 8/8 RESCALE 4.616 RED 8.992 PRED 0.966 NEXT 0.081 :INFO : DMIXM and Projections 0.469D-01 0.810D-01 :DIRP : |BROYD|= 0.115D-03 |PRATT|= 0.884D-04 ANGLE= 106.3 DEGREES :DIRB : |BROYD|= 0.207D-03 |PRATT|= 0.251D-03 ANGLE= 128.4 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168219 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484436 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431455 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.620931 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.061 0.000 0.000 367.061 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.061 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.061000000 partial forces ------- FeSe.scf0 -------- --------- :ITE112:112. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.48244 *10**21 V / m**2 V20 TOT/SRF= 0.41780 -0.05012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24122 0.00000 0.00000 -0.24122 0.00000 0.00000 0.00000 -0.24122 0.00000 0.00000 -0.24122 0.00000 0.00000 0.00000 0.48244 0.00000 0.00000 0.48244 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 Se VCOUL-ZERO = 0.12968E+00 :EFG002: EFG = -4.42858 *10**21 V / m**2 V20 TOT/SRF= -3.83526 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21429 0.00000 0.00000 2.21429 0.00000 0.00000 0.00000 2.21429 0.00000 0.00000 2.21429 0.00000 0.00000 0.00000 -4.42858 0.00000 0.00000 -4.42858 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.957 0.000 0.000 1789.957 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484100E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484100E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461440E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461440E-03 :DEN : DENSITY INTEGRALS = -6223.867422 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65657 0.65096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65657 -0.76836 v5,v5c,v5x 0.17182 0.65096 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67782 v5,v5c,v5x 0.07541 0.75324 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693974 -3.5693974 -3.5609226 -3.5609226 -3.5575787 :EIG00006: -3.5556977 -3.1244085 -3.1243480 -3.1238994 -3.1238785 :EIG00011: -3.1234028 -3.1234028 -3.1233553 -3.1233553 -3.1226672 :EIG00016: -3.1226239 -0.6613353 -0.5701335 -0.0390395 0.0790817 :EIG00021: 0.0954753 0.0954753 0.1523669 0.1592955 0.1592955 :EIG00026: 0.2853109 0.2877923 0.3305004 0.3455221 0.3455221 :EIG00031: 0.3795420 0.4271784 0.5278078 0.5278078 0.5880433 :EIG00036: 0.7364107 0.7983270 0.8923288 0.8923288 0.9149843 :EIG00041: 1.2863438 1.3448236 1.3572786 1.3694926 1.3755241 :EIG00046: 1.3796338 1.3796338 1.4297762 1.4671835 1.4671835 :EIG00051: 1.5864218 1.5864218 1.6774056 1.7094271 1.8899956 :EIG00056: 1.9657678 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082630 0.146897 2.00000000 :BAN00023: 23 0.101116 0.159651 2.00000000 :BAN00024: 24 0.121878 0.179507 2.00000000 :BAN00025: 25 0.157489 0.241752 2.00000000 :BAN00026: 26 0.202905 0.289148 2.00000000 :BAN00027: 27 0.223827 0.300896 2.00000000 :BAN00028: 28 0.226008 0.330500 1.99927179 :BAN00029: 29 0.269958 0.359380 1.92620206 :BAN00030: 30 0.269958 0.359380 1.85905153 :BAN00031: 31 0.307334 0.454367 0.11878679 :BAN00032: 32 0.307599 0.455574 0.09669564 :BAN00033: 33 0.393864 0.527808 0.00000000 :BAN00034: 34 0.393864 0.527808 0.00000000 :BAN00035: 35 0.588043 0.851759 0.00000000 :BAN00036: 36 0.695180 0.862254 0.00000000 :BAN00037: 37 0.771447 0.970839 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048840 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1827 0.0345 2.1281 4.3100 0.0000 1.3839 1.2362 1.2385 2.3241 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1034 6.1266 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.541209 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.644046 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184110.0436 0.0108 0.7443 1.4398 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0781 2.1696 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.452645 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167021284 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5291360059 = 26.1897590616 sum_i Sigma_oo(i)*n(i)/2= 81.9523006269 *n/2= 81.9439631456 :EORB -0.648967676522 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460312374 Ry :2S 001: 2S -59.384853498 Ry :2PP001: 2P* -51.086996935 Ry :2P 001: 2P -50.169580434 Ry :3S 001: 3S -6.055691055 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.994 0.000 0.000 -1422.994 :1S 002: 1S -918.028454590 Ry :2S 002: 2S -117.294124546 Ry :2PP002: 2P* -105.141723156 Ry :2P 002: 2P -102.072341194 Ry :3S 002: 3S -14.906852018 Ry :3PP002: 3P* -10.751549776 Ry :3P 002: 3P -10.319988788 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800776 0.000000 14883.075220 14888.875995 :RTO002: 2 54.280086 0.000000 39112.308338 39166.588425 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141873 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479066 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6436482 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168219 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484436 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431455 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004918 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004564 :DIS : CHARGE DISTANCE ( 0.0004918 for atom 1 spin 1) 0.0004741 :BIG check (qbig,qrms,qtot) 0.164D-03 0.335D-03 0.474D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77571 DISTAN 0.843D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.277D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.284D+01 :INFO : Block 2 0.672D+00 :INFO : Block 3 0.123D+01 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 89 :INFO : Reduction 1.0485 Expected 0.0810 Next 0.0766 All 1.0519 :INFO : Bounds 0.446D-01 0.200D+00 0.131D+01 0.446D-01 :DIRM : MEMORY 8/8 RESCALE 4.367 RED 1.048 PRED 0.081 NEXT 0.077 :INFO : DMIXM and Projections 0.446D-01 0.766D-01 :DIRP : |BROYD|= 0.283D-04 |PRATT|= 0.830D-04 ANGLE= 81.7 DEGREES :DIRB : |BROYD|= 0.369D-04 |PRATT|= 0.249D-03 ANGLE= 65.9 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168206 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484430 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431467 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.620926 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.963 0.000 0.000 366.963 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.963 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.963000000 partial forces ------- FeSe.scf0 -------- --------- :ITE113:113. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.48227 *10**21 V / m**2 V20 TOT/SRF= 0.41766 -0.05012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24114 0.00000 0.00000 -0.24114 0.00000 0.00000 0.00000 -0.24114 0.00000 0.00000 -0.24114 0.00000 0.00000 0.00000 0.48227 0.00000 0.00000 0.48227 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 Se VCOUL-ZERO = 0.12968E+00 :EFG002: EFG = -4.42859 *10**21 V / m**2 V20 TOT/SRF= -3.83527 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21429 0.00000 0.00000 2.21429 0.00000 0.00000 0.00000 2.21429 0.00000 0.00000 2.21429 0.00000 0.00000 0.00000 -4.42859 0.00000 0.00000 -4.42859 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.956 0.000 0.000 1789.956 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484094E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484094E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461413E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461413E-03 :DEN : DENSITY INTEGRALS = -6223.867422 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65657 0.65096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65657 -0.76836 v5,v5c,v5x 0.17182 0.65096 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67782 v5,v5c,v5x 0.07541 0.75324 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693978 -3.5693978 -3.5609230 -3.5609230 -3.5575791 :EIG00006: -3.5556980 -3.1244082 -3.1243477 -3.1238991 -3.1238782 :EIG00011: -3.1234026 -3.1234026 -3.1233550 -3.1233550 -3.1226669 :EIG00016: -3.1226236 -0.6613354 -0.5701337 -0.0390397 0.0790813 :EIG00021: 0.0954751 0.0954751 0.1523665 0.1592953 0.1592953 :EIG00026: 0.2853106 0.2877921 0.3305000 0.3455218 0.3455218 :EIG00031: 0.3795416 0.4271781 0.5278076 0.5278076 0.5880427 :EIG00036: 0.7364100 0.7983269 0.8923287 0.8923287 0.9149842 :EIG00041: 1.2863436 1.3448237 1.3572786 1.3694926 1.3755237 :EIG00046: 1.3796335 1.3796335 1.4297762 1.4671832 1.4671832 :EIG00051: 1.5864216 1.5864216 1.6774034 1.7094266 1.8899939 :EIG00056: 1.9657678 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082630 0.146897 2.00000000 :BAN00023: 23 0.101116 0.159651 2.00000000 :BAN00024: 24 0.121878 0.179506 2.00000000 :BAN00025: 25 0.157489 0.241752 2.00000000 :BAN00026: 26 0.202905 0.289147 2.00000000 :BAN00027: 27 0.223827 0.300896 2.00000000 :BAN00028: 28 0.226007 0.330500 1.99927363 :BAN00029: 29 0.269958 0.359380 1.92620278 :BAN00030: 30 0.269958 0.359380 1.85905300 :BAN00031: 31 0.307333 0.454367 0.11878778 :BAN00032: 32 0.307599 0.455574 0.09669640 :BAN00033: 33 0.393864 0.527808 0.00000000 :BAN00034: 34 0.393864 0.527808 0.00000000 :BAN00035: 35 0.588043 0.851759 0.00000000 :BAN00036: 36 0.695179 0.862253 0.00000000 :BAN00037: 37 0.771447 0.970839 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048841 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1827 0.0345 2.1281 4.3100 0.0000 1.3839 1.2362 1.2385 2.3241 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1034 6.1266 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.541248 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.644045 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184110.0436 0.0108 0.7443 1.4398 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0781 2.1696 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.452684 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167027722 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5291360059 = 26.1897590616 sum_i Sigma_oo(i)*n(i)/2= 81.9523006269 *n/2= 81.9439631456 :EORB -0.648967676522 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460312958 Ry :2S 001: 2S -59.384853888 Ry :2PP001: 2P* -51.086997345 Ry :2P 001: 2P -50.169580842 Ry :3S 001: 3S -6.055691446 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.993 0.000 0.000 -1422.993 :1S 002: 1S -918.028454008 Ry :2S 002: 2S -117.294123961 Ry :2PP002: 2P* -105.141722565 Ry :2P 002: 2P -102.072340604 Ry :3S 002: 3S -14.906851707 Ry :3PP002: 3P* -10.751549467 Ry :3P 002: 3P -10.319988485 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800777 0.000000 14883.075298 14888.876074 :RTO002: 2 54.280085 0.000000 39112.308242 39166.588327 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141862 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479079 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6436475 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168206 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484430 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431467 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004907 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004546 :DIS : CHARGE DISTANCE ( 0.0004907 for atom 1 spin 1) 0.0004726 :BIG check (qbig,qrms,qtot) 0.164D-03 0.334D-03 0.473D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77572 DISTAN 0.841D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.276D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.274D+01 :INFO : Block 2 0.690D+00 :INFO : Block 3 0.114D+01 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 90 :INFO : Reduction 0.9967 Expected 0.0766 Next 0.0790 All 0.9964 :INFO : Bounds 0.448D-01 0.200D+00 0.127D+01 0.448D-01 :DIRM : MEMORY 8/8 RESCALE 4.152 RED 0.997 PRED 0.077 NEXT 0.079 :INFO : DMIXM and Projections 0.448D-01 0.790D-01 :DIRP : |BROYD|= 0.491D-04 |PRATT|= 0.790D-04 ANGLE= 82.4 DEGREES :DIRB : |BROYD|= 0.840D-04 |PRATT|= 0.248D-03 ANGLE= 72.5 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168212 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484433 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431461 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.620926 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.963 0.000 0.000 366.963 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.963 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.963000000 partial forces ------- FeSe.scf0 -------- --------- :ITE114:114. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.48240 *10**21 V / m**2 V20 TOT/SRF= 0.41777 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24120 0.00000 0.00000 -0.24120 0.00000 0.00000 0.00000 -0.24120 0.00000 0.00000 -0.24120 0.00000 0.00000 0.00000 0.48240 0.00000 0.00000 0.48240 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 Se VCOUL-ZERO = 0.12968E+00 :EFG002: EFG = -4.42842 *10**21 V / m**2 V20 TOT/SRF= -3.83513 0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21421 0.00000 0.00000 2.21421 0.00000 0.00000 0.00000 2.21421 0.00000 0.00000 2.21421 0.00000 0.00000 0.00000 -4.42842 0.00000 0.00000 -4.42842 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.118 0.000 0.000 1790.118 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484025E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484025E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461517E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461517E-03 :DEN : DENSITY INTEGRALS = -6223.867422 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65658 0.65096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42494 -0.65658 -0.76836 v5,v5c,v5x 0.17183 0.65096 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693993 -3.5693993 -3.5609245 -3.5609245 -3.5575786 :EIG00006: -3.5556976 -3.1244069 -3.1243465 -3.1238979 -3.1238770 :EIG00011: -3.1234017 -3.1234017 -3.1233541 -3.1233541 -3.1226661 :EIG00016: -3.1226228 -0.6613356 -0.5701336 -0.0390404 0.0790794 :EIG00021: 0.0954745 0.0954745 0.1523640 0.1592951 0.1592951 :EIG00026: 0.2853108 0.2877926 0.3304979 0.3455213 0.3455213 :EIG00031: 0.3795397 0.4271792 0.5278083 0.5278083 0.5880427 :EIG00036: 0.7364095 0.7983273 0.8923278 0.8923278 0.9149852 :EIG00041: 1.2863448 1.3448246 1.3572786 1.3694933 1.3755242 :EIG00046: 1.3796320 1.3796320 1.4297761 1.4671846 1.4671846 :EIG00051: 1.5864228 1.5864228 1.6774062 1.7094268 1.8899954 :EIG00056: 1.9657674 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082630 0.146897 2.00000000 :BAN00023: 23 0.101115 0.159649 2.00000000 :BAN00024: 24 0.121877 0.179506 2.00000000 :BAN00025: 25 0.157488 0.241750 2.00000000 :BAN00026: 26 0.202904 0.289148 2.00000000 :BAN00027: 27 0.223825 0.300897 2.00000000 :BAN00028: 28 0.226006 0.330498 1.99927714 :BAN00029: 29 0.269957 0.359379 1.92619828 :BAN00030: 30 0.269957 0.359379 1.85904960 :BAN00031: 31 0.307333 0.454367 0.11878190 :BAN00032: 32 0.307598 0.455574 0.09669307 :BAN00033: 33 0.393863 0.527808 0.00000000 :BAN00034: 34 0.393863 0.527808 0.00000000 :BAN00035: 35 0.588043 0.851758 0.00000000 :BAN00036: 36 0.695180 0.862254 0.00000000 :BAN00037: 37 0.771448 0.970839 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048852 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1827 0.0345 2.1281 4.3100 0.0000 1.3839 1.2362 1.2385 2.3241 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1034 6.1266 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.541734 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.644038 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184110.0436 0.0108 0.7443 1.4398 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0781 2.1696 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.452660 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167034961 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5291360059 = 26.1897590616 sum_i Sigma_oo(i)*n(i)/2= 81.9523006269 *n/2= 81.9439631456 :EORB -0.648967676522 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460316541 Ry :2S 001: 2S -59.384854551 Ry :2PP001: 2P* -51.086998344 Ry :2P 001: 2P -50.169581812 Ry :3S 001: 3S -6.055692116 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.083 0.000 0.000 -1423.083 :1S 002: 1S -918.028452941 Ry :2S 002: 2S -117.294122988 Ry :2PP002: 2P* -105.141721582 Ry :2P 002: 2P -102.072339623 Ry :3S 002: 3S -14.906850677 Ry :3PP002: 3P* -10.751548439 Ry :3P 002: 3P -10.319987457 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800802 0.000000 14883.075080 14888.875882 :RTO002: 2 54.280100 0.000000 39112.308325 39166.588425 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141784 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479186 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6436407 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168212 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484433 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431461 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004802 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004493 :DIS : CHARGE DISTANCE ( 0.0004802 for atom 1 spin 1) 0.0004647 :BIG check (qbig,qrms,qtot) 0.160D-03 0.329D-03 0.465D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77571 DISTAN 0.829D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.271D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.265D+01 :INFO : Block 2 0.708D+00 :INFO : Block 3 0.108D+01 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 91 :INFO : Reduction 0.9838 Expected 0.0790 Next 0.0603 All 0.9826 :INFO : Bounds 0.456D-01 0.200D+00 0.166D+01 0.456D-01 :DIRM : MEMORY 8/8 RESCALE 3.963 RED 0.984 PRED 0.079 NEXT 0.060 :INFO : DMIXM and Projections 0.456D-01 0.603D-01 :DIRP : |BROYD|= 0.868D-04 |PRATT|= 0.756D-04 ANGLE= 54.0 DEGREES :DIRB : |BROYD|= 0.225D-03 |PRATT|= 0.247D-03 ANGLE= 42.8 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168130 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484335 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431600 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.620928 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.035 0.000 0.000 367.035 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.035 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.035000000 partial forces ------- FeSe.scf0 -------- --------- :ITE115:115. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31467E+00 :EFG001: EFG = 0.48040 *10**21 V / m**2 V20 TOT/SRF= 0.41604 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24020 0.00000 0.00000 -0.24020 0.00000 0.00000 0.00000 -0.24020 0.00000 0.00000 -0.24020 0.00000 0.00000 0.00000 0.48040 0.00000 0.00000 0.48040 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 Se VCOUL-ZERO = 0.12968E+00 :EFG002: EFG = -4.42640 *10**21 V / m**2 V20 TOT/SRF= -3.83338 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21320 0.00000 0.00000 2.21320 0.00000 0.00000 0.00000 2.21320 0.00000 0.00000 2.21320 0.00000 0.00000 0.00000 -4.42640 0.00000 0.00000 -4.42640 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.227 0.000 0.000 1790.227 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483967E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483967E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461262E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461262E-03 :DEN : DENSITY INTEGRALS = -6223.867917 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65658 0.65098 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42494 -0.65658 -0.76836 v5,v5c,v5x 0.17184 0.65098 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694017 -3.5694017 -3.5609269 -3.5609269 -3.5575808 :EIG00006: -3.5556997 -3.1244008 -3.1243403 -3.1238916 -3.1238708 :EIG00011: -3.1233956 -3.1233956 -3.1233480 -3.1233480 -3.1226600 :EIG00016: -3.1226168 -0.6613339 -0.5701313 -0.0390394 0.0790777 :EIG00021: 0.0954724 0.0954724 0.1523598 0.1592949 0.1592949 :EIG00026: 0.2853076 0.2877911 0.3304944 0.3455188 0.3455188 :EIG00031: 0.3795365 0.4271821 0.5278093 0.5278093 0.5880421 :EIG00036: 0.7364078 0.7983267 0.8923277 0.8923277 0.9149841 :EIG00041: 1.2863474 1.3448259 1.3572807 1.3694942 1.3755244 :EIG00046: 1.3796287 1.3796287 1.4297752 1.4671864 1.4671864 :EIG00051: 1.5864257 1.5864257 1.6774045 1.7094259 1.8899949 :EIG00056: 1.9657678 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082628 0.146896 2.00000000 :BAN00023: 23 0.101114 0.159644 2.00000000 :BAN00024: 24 0.121875 0.179505 2.00000000 :BAN00025: 25 0.157488 0.241746 2.00000000 :BAN00026: 26 0.202901 0.289144 2.00000000 :BAN00027: 27 0.223821 0.300896 2.00000000 :BAN00028: 28 0.226002 0.330494 1.99928196 :BAN00029: 29 0.269953 0.359377 1.92619628 :BAN00030: 30 0.269953 0.359377 1.85905403 :BAN00031: 31 0.307329 0.454367 0.11877782 :BAN00032: 32 0.307595 0.455574 0.09668990 :BAN00033: 33 0.393861 0.527809 0.00000000 :BAN00034: 34 0.393861 0.527809 0.00000000 :BAN00035: 35 0.588042 0.851757 0.00000000 :BAN00036: 36 0.695180 0.862255 0.00000000 :BAN00037: 37 0.771449 0.970838 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83025 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048884 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1827 0.0345 2.1281 4.3100 0.0000 1.3839 1.2362 1.2385 2.3241 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1034 6.1266 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.541804 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.644013 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184110.0436 0.0108 0.7443 1.4398 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0781 2.1695 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.452269 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166973672 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5291360059 = 26.1897590616 sum_i Sigma_oo(i)*n(i)/2= 81.9523006269 *n/2= 81.9439631456 :EORB -0.648967676522 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460297314 Ry :2S 001: 2S -59.384845602 Ry :2PP001: 2P* -51.086988000 Ry :2P 001: 2P -50.169571594 Ry :3S 001: 3S -6.055694119 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.114 0.000 0.000 -1423.114 :1S 002: 1S -918.028447297 Ry :2S 002: 2S -117.294118240 Ry :2PP002: 2P* -105.141716767 Ry :2P 002: 2P -102.072334815 Ry :3S 002: 3S -14.906844466 Ry :3PP002: 3P* -10.751542224 Ry :3P 002: 3P -10.319981209 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800868 0.000000 14883.075294 14888.876162 :RTO002: 2 54.280032 0.000000 39112.308645 39166.588677 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141644 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479506 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6436157 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168130 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484335 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431600 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004439 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004138 :DIS : CHARGE DISTANCE ( 0.0004439 for atom 1 spin 1) 0.0004288 :BIG check (qbig,qrms,qtot) 0.148D-03 0.303D-03 0.429D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77572 DISTAN 0.774D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.253D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.257D+01 :INFO : Block 2 0.727D+00 :INFO : Block 3 0.102D+01 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 92 :INFO : Reduction 0.9337 Expected 0.0603 Next 0.0587 All 0.9328 :INFO : Bounds 0.488D-01 0.200D+00 0.170D+01 0.488D-01 :DIRM : MEMORY 8/8 RESCALE 3.798 RED 0.934 PRED 0.060 NEXT 0.059 :INFO : DMIXM and Projections 0.488D-01 0.587D-01 :DIRP : |BROYD|= 0.630D-04 |PRATT|= 0.726D-04 ANGLE= 56.4 DEGREES :DIRB : |BROYD|= 0.175D-03 |PRATT|= 0.246D-03 ANGLE= 45.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168067 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484283 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431683 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.620935 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.113 0.000 0.000 367.113 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.113 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.113000000 partial forces ------- FeSe.scf0 -------- --------- :ITE116:116. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31466E+00 :EFG001: EFG = 0.47964 *10**21 V / m**2 V20 TOT/SRF= 0.41538 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23982 0.00000 0.00000 -0.23982 0.00000 0.00000 0.00000 -0.23982 0.00000 0.00000 -0.23982 0.00000 0.00000 0.00000 0.47964 0.00000 0.00000 0.47964 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.42480 *10**21 V / m**2 V20 TOT/SRF= -3.83199 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21240 0.00000 0.00000 2.21240 0.00000 0.00000 0.00000 2.21240 0.00000 0.00000 2.21240 0.00000 0.00000 0.00000 -4.42480 0.00000 0.00000 -4.42480 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.348 0.000 0.000 1790.348 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483889E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483889E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461166E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461166E-03 :DEN : DENSITY INTEGRALS = -6223.868305 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65659 0.65098 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42495 -0.65659 -0.76836 v5,v5c,v5x 0.17184 0.65098 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67783 v5,v5c,v5x 0.07541 0.75323 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694021 -3.5694021 -3.5609272 -3.5609272 -3.5575812 :EIG00006: -3.5557002 -3.1243960 -3.1243356 -3.1238869 -3.1238660 :EIG00011: -3.1233911 -3.1233911 -3.1233436 -3.1233436 -3.1226557 :EIG00016: -3.1226124 -0.6613325 -0.5701292 -0.0390387 0.0790768 :EIG00021: 0.0954715 0.0954715 0.1523576 0.1592952 0.1592952 :EIG00026: 0.2853065 0.2877911 0.3304930 0.3455179 0.3455179 :EIG00031: 0.3795355 0.4271851 0.5278111 0.5278111 0.5880425 :EIG00036: 0.7364078 0.7983268 0.8923277 0.8923277 0.9149840 :EIG00041: 1.2863500 1.3448272 1.3572822 1.3694954 1.3755253 :EIG00046: 1.3796264 1.3796264 1.4297747 1.4671887 1.4671887 :EIG00051: 1.5864285 1.5864285 1.6774073 1.7094261 1.8899973 :EIG00056: 1.9657684 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082628 0.146897 2.00000000 :BAN00023: 23 0.101114 0.159642 2.00000000 :BAN00024: 24 0.121874 0.179505 2.00000000 :BAN00025: 25 0.157488 0.241745 2.00000000 :BAN00026: 26 0.202900 0.289143 2.00000000 :BAN00027: 27 0.223819 0.300897 2.00000000 :BAN00028: 28 0.226000 0.330493 1.99928415 :BAN00029: 29 0.269952 0.359376 1.92619545 :BAN00030: 30 0.269952 0.359376 1.85905758 :BAN00031: 31 0.307328 0.454368 0.11877492 :BAN00032: 32 0.307593 0.455575 0.09668789 :BAN00033: 33 0.393861 0.527811 0.00000000 :BAN00034: 34 0.393861 0.527811 0.00000000 :BAN00035: 35 0.588043 0.851757 0.00000000 :BAN00036: 36 0.695181 0.862256 0.00000000 :BAN00037: 37 0.771450 0.970839 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83025 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048905 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1828 0.0345 2.1281 4.3100 0.0000 1.3839 1.2362 1.2385 2.3241 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1034 6.1266 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.541721 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643995 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184010.0436 0.0108 0.7443 1.4397 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0781 2.1695 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.452081 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166891707 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5291360059 = 26.1897590616 sum_i Sigma_oo(i)*n(i)/2= 81.9523006269 *n/2= 81.9439631456 :EORB -0.648967676522 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460286183 Ry :2S 001: 2S -59.384838776 Ry :2PP001: 2P* -51.086980550 Ry :2P 001: 2P -50.169564201 Ry :3S 001: 3S -6.055694102 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.159 0.000 0.000 -1423.159 :1S 002: 1S -918.028443478 Ry :2S 002: 2S -117.294115094 Ry :2PP002: 2P* -105.141713579 Ry :2P 002: 2P -102.072331633 Ry :3S 002: 3S -14.906839846 Ry :3PP002: 3P* -10.751537601 Ry :3P 002: 3P -10.319976554 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800923 0.000000 14883.075217 14888.876140 :RTO002: 2 54.279987 0.000000 39112.309001 39166.588988 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141579 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479715 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6435981 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168067 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484283 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431683 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004155 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003903 :DIS : CHARGE DISTANCE ( 0.0004155 for atom 1 spin 1) 0.0004029 :BIG check (qbig,qrms,qtot) 0.138D-03 0.285D-03 0.403D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77570 DISTAN 0.735D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.239D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.250D+01 :INFO : Block 2 0.746D+00 :INFO : Block 3 0.978D+00 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 93 :INFO : Reduction 0.9469 Expected 0.0587 Next 0.0462 All 0.9456 :INFO : Bounds 0.516D-01 0.200D+00 0.216D+01 0.516D-01 :DIRM : MEMORY 8/8 RESCALE 3.651 RED 0.947 PRED 0.059 NEXT 0.046 :INFO : DMIXM and Projections 0.516D-01 0.462D-01 :DIRP : |BROYD|= 0.886D-04 |PRATT|= 0.700D-04 ANGLE= 48.8 DEGREES :DIRB : |BROYD|= 0.309D-03 |PRATT|= 0.245D-03 ANGLE= 42.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167986 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484207 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431800 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.620940 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.189 0.000 0.000 367.189 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.189 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.189000000 partial forces ------- FeSe.scf0 -------- --------- :ITE117:117. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31466E+00 :EFG001: EFG = 0.47877 *10**21 V / m**2 V20 TOT/SRF= 0.41463 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23938 0.00000 0.00000 -0.23938 0.00000 0.00000 0.00000 -0.23938 0.00000 0.00000 -0.23938 0.00000 0.00000 0.00000 0.47877 0.00000 0.00000 0.47877 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.42357 *10**21 V / m**2 V20 TOT/SRF= -3.83093 0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21179 0.00000 0.00000 2.21179 0.00000 0.00000 0.00000 2.21179 0.00000 0.00000 2.21179 0.00000 0.00000 0.00000 -4.42357 0.00000 0.00000 -4.42357 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.241 0.000 0.000 1790.241 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483655E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483655E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460998E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460998E-03 :DEN : DENSITY INTEGRALS = -6223.868632 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65660 0.65099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42496 -0.65660 -0.76836 v5,v5c,v5x 0.17185 0.65099 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67783 v5,v5c,v5x 0.07541 0.75323 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694047 -3.5694047 -3.5609298 -3.5609298 -3.5575803 :EIG00006: -3.5556992 -3.1243898 -3.1243293 -3.1238807 -3.1238598 :EIG00011: -3.1233854 -3.1233854 -3.1233379 -3.1233379 -3.1226501 :EIG00016: -3.1226068 -0.6613296 -0.5701254 -0.0390387 0.0790743 :EIG00021: 0.0954716 0.0954716 0.1523534 0.1592968 0.1592968 :EIG00026: 0.2853067 0.2877920 0.3304891 0.3455171 0.3455171 :EIG00031: 0.3795321 0.4271873 0.5278136 0.5278136 0.5880437 :EIG00036: 0.7364077 0.7983277 0.8923268 0.8923268 0.9149859 :EIG00041: 1.2863520 1.3448286 1.3572843 1.3694972 1.3755253 :EIG00046: 1.3796242 1.3796242 1.4297756 1.4671915 1.4671915 :EIG00051: 1.5864312 1.5864312 1.6774098 1.7094269 1.8899996 :EIG00056: 1.9657683 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082628 0.146898 2.00000000 :BAN00023: 23 0.101113 0.159638 2.00000000 :BAN00024: 24 0.121874 0.179506 2.00000000 :BAN00025: 25 0.157490 0.241741 2.00000000 :BAN00026: 26 0.202898 0.289143 2.00000000 :BAN00027: 27 0.223816 0.300898 2.00000000 :BAN00028: 28 0.225997 0.330489 1.99929615 :BAN00029: 29 0.269950 0.359375 1.92619087 :BAN00030: 30 0.269950 0.359375 1.85905825 :BAN00031: 31 0.307326 0.454369 0.11876948 :BAN00032: 32 0.307592 0.455576 0.09668526 :BAN00033: 33 0.393860 0.527814 0.00000000 :BAN00034: 34 0.393860 0.527814 0.00000000 :BAN00035: 35 0.588044 0.851757 0.00000000 :BAN00036: 36 0.695183 0.862257 0.00000000 :BAN00037: 37 0.771450 0.970839 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83025 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048933 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1828 0.0345 2.1281 4.3100 0.0000 1.3839 1.2362 1.2385 2.3242 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1034 6.1267 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.542665 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643972 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184010.0436 0.0108 0.7443 1.4397 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0781 2.1695 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.452024 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166792276 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5291360059 = 26.1897590616 sum_i Sigma_oo(i)*n(i)/2= 81.9523006269 *n/2= 81.9439631456 :EORB -0.648967676522 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460283054 Ry :2S 001: 2S -59.384835891 Ry :2PP001: 2P* -51.086977566 Ry :2P 001: 2P -50.169561227 Ry :3S 001: 3S -6.055695204 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.068 0.000 0.000 -1423.068 :1S 002: 1S -918.028439345 Ry :2S 002: 2S -117.294111703 Ry :2PP002: 2P* -105.141710171 Ry :2P 002: 2P -102.072328226 Ry :3S 002: 3S -14.906833890 Ry :3PP002: 3P* -10.751531636 Ry :3P 002: 3P -10.319970535 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800985 0.000000 14883.075034 14888.876019 :RTO002: 2 54.279903 0.000000 39112.309366 39166.589269 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141495 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479994 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6435743 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167986 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484207 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431800 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003838 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003578 :DIS : CHARGE DISTANCE ( 0.0003838 for atom 1 spin 1) 0.0003708 :BIG check (qbig,qrms,qtot) 0.128D-03 0.262D-03 0.371D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.672D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.218D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.244D+01 :INFO : Block 2 0.766D+00 :INFO : Block 3 0.941D+00 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 94 :INFO : Reduction 0.9131 Expected 0.0462 Next 0.0449 All 0.9113 :INFO : Bounds 0.567D-01 0.200D+00 0.223D+01 0.567D-01 :DIRM : MEMORY 8/8 RESCALE 3.518 RED 0.913 PRED 0.046 NEXT 0.045 :INFO : DMIXM and Projections 0.567D-01 0.449D-01 :DIRP : |BROYD|= 0.469D-04 |PRATT|= 0.677D-04 ANGLE= 52.8 DEGREES :DIRB : |BROYD|= 0.153D-03 |PRATT|= 0.244D-03 ANGLE= 42.3 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167950 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484162 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431864 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.620946 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.173 0.000 0.000 367.173 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.173 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.173000000 partial forces ------- FeSe.scf0 -------- --------- :ITE118:118. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31465E+00 :EFG001: EFG = 0.47831 *10**21 V / m**2 V20 TOT/SRF= 0.41423 -0.05016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23915 0.00000 0.00000 -0.23915 0.00000 0.00000 0.00000 -0.23915 0.00000 0.00000 -0.23915 0.00000 0.00000 0.00000 0.47831 0.00000 0.00000 0.47831 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.42297 *10**21 V / m**2 V20 TOT/SRF= -3.83041 0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21149 0.00000 0.00000 2.21149 0.00000 0.00000 0.00000 2.21149 0.00000 0.00000 2.21149 0.00000 0.00000 0.00000 -4.42297 0.00000 0.00000 -4.42297 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.147 0.000 0.000 1790.147 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483550E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483550E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460885E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460885E-03 :DEN : DENSITY INTEGRALS = -6223.868830 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65660 0.65099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42496 -0.65660 -0.76836 v5,v5c,v5x 0.17185 0.65099 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67783 v5,v5c,v5x 0.07541 0.75323 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694058 -3.5694058 -3.5609309 -3.5609309 -3.5575799 :EIG00006: -3.5556988 -3.1243865 -3.1243261 -3.1238774 -3.1238565 :EIG00011: -3.1233823 -3.1233823 -3.1233347 -3.1233347 -3.1226470 :EIG00016: -3.1226037 -0.6613279 -0.5701232 -0.0390385 0.0790734 :EIG00021: 0.0954718 0.0954718 0.1523515 0.1592978 0.1592978 :EIG00026: 0.2853068 0.2877924 0.3304873 0.3455167 0.3455167 :EIG00031: 0.3795306 0.4271884 0.5278149 0.5278149 0.5880446 :EIG00036: 0.7364080 0.7983282 0.8923266 0.8923266 0.9149868 :EIG00041: 1.2863530 1.3448292 1.3572856 1.3694981 1.3755254 :EIG00046: 1.3796234 1.3796234 1.4297761 1.4671930 1.4671930 :EIG00051: 1.5864326 1.5864326 1.6774116 1.7094274 1.8900012 :EIG00056: 1.9657683 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082629 0.146899 2.00000000 :BAN00023: 23 0.101112 0.159636 2.00000000 :BAN00024: 24 0.121874 0.179507 2.00000000 :BAN00025: 25 0.157491 0.241740 2.00000000 :BAN00026: 26 0.202897 0.289143 2.00000000 :BAN00027: 27 0.223815 0.300899 2.00000000 :BAN00028: 28 0.225996 0.330487 1.99930147 :BAN00029: 29 0.269950 0.359375 1.92618878 :BAN00030: 30 0.269950 0.359375 1.85905874 :BAN00031: 31 0.307326 0.454369 0.11876703 :BAN00032: 32 0.307591 0.455576 0.09668398 :BAN00033: 33 0.393859 0.527815 0.00000000 :BAN00034: 34 0.393859 0.527815 0.00000000 :BAN00035: 35 0.588045 0.851758 0.00000000 :BAN00036: 36 0.695183 0.862258 0.00000000 :BAN00037: 37 0.771451 0.970840 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83025 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048947 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1828 0.0345 2.1281 4.3100 0.0000 1.3839 1.2362 1.2385 2.3242 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1034 6.1267 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.543078 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643959 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184010.0436 0.0108 0.7443 1.4397 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0781 2.1695 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.451984 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166732031 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5291360059 = 26.1897590616 sum_i Sigma_oo(i)*n(i)/2= 81.9523006269 *n/2= 81.9439631456 :EORB -0.648967676522 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460279859 Ry :2S 001: 2S -59.384833857 Ry :2PP001: 2P* -51.086975355 Ry :2P 001: 2P -50.169559033 Ry :3S 001: 3S -6.055695683 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.999 0.000 0.000 -1422.999 :1S 002: 1S -918.028437081 Ry :2S 002: 2S -117.294109898 Ry :2PP002: 2P* -105.141708349 Ry :2P 002: 2P -102.072326407 Ry :3S 002: 3S -14.906830692 Ry :3PP002: 3P* -10.751528433 Ry :3P 002: 3P -10.319967301 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801015 0.000000 14883.074954 14888.875969 :RTO002: 2 54.279852 0.000000 39112.309584 39166.589435 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141460 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480134 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6435621 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167950 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484162 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431864 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003681 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003408 :DIS : CHARGE DISTANCE ( 0.0003681 for atom 1 spin 1) 0.0003544 :BIG check (qbig,qrms,qtot) 0.123D-03 0.251D-03 0.354D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77567 DISTAN 0.641D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.207D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.239D+01 :INFO : Block 2 0.787D+00 :INFO : Block 3 0.909D+00 :INFO : Dynamic rescale 0.340D+01 :INFO : Number of Memory Steps 8 Skipping 95 :INFO : Reduction 0.9522 Expected 0.0449 Next 0.0473 All 0.9515 :INFO : Bounds 0.596D-01 0.200D+00 0.211D+01 0.596D-01 :DIRM : MEMORY 8/8 RESCALE 3.399 RED 0.952 PRED 0.045 NEXT 0.047 :INFO : DMIXM and Projections 0.596D-01 0.473D-01 :DIRP : |BROYD|= 0.161D-05 |PRATT|= 0.655D-04 ANGLE= 69.1 DEGREES :DIRB : |BROYD|= 0.471D-05 |PRATT|= 0.244D-03 ANGLE= 54.4 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167950 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484161 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431864 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.620948 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.148 0.000 0.000 367.148 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.148 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.148000000 partial forces ------- FeSe.scf0 -------- --------- :ITE119:119. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31465E+00 :EFG001: EFG = 0.47827 *10**21 V / m**2 V20 TOT/SRF= 0.41419 -0.05016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23913 0.00000 0.00000 -0.23913 0.00000 0.00000 0.00000 -0.23913 0.00000 0.00000 -0.23913 0.00000 0.00000 0.00000 0.47827 0.00000 0.00000 0.47827 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.42296 *10**21 V / m**2 V20 TOT/SRF= -3.83040 0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21148 0.00000 0.00000 2.21148 0.00000 0.00000 0.00000 2.21148 0.00000 0.00000 2.21148 0.00000 0.00000 0.00000 -4.42296 0.00000 0.00000 -4.42296 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.155 0.000 0.000 1790.155 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483545E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483545E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460887E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460887E-03 :DEN : DENSITY INTEGRALS = -6223.868835 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65660 0.65099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42496 -0.65660 -0.76836 v5,v5c,v5x 0.17185 0.65099 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67783 v5,v5c,v5x 0.07541 0.75323 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694059 -3.5694059 -3.5609310 -3.5609310 -3.5575798 :EIG00006: -3.5556987 -3.1243864 -3.1243260 -3.1238773 -3.1238564 :EIG00011: -3.1233822 -3.1233822 -3.1233347 -3.1233347 -3.1226469 :EIG00016: -3.1226037 -0.6613279 -0.5701232 -0.0390386 0.0790732 :EIG00021: 0.0954718 0.0954718 0.1523513 0.1592978 0.1592978 :EIG00026: 0.2853068 0.2877924 0.3304871 0.3455167 0.3455167 :EIG00031: 0.3795304 0.4271885 0.5278149 0.5278149 0.5880446 :EIG00036: 0.7364079 0.7983282 0.8923265 0.8923265 0.9149868 :EIG00041: 1.2863530 1.3448293 1.3572856 1.3694981 1.3755255 :EIG00046: 1.3796233 1.3796233 1.4297761 1.4671930 1.4671930 :EIG00051: 1.5864327 1.5864327 1.6774117 1.7094274 1.8900013 :EIG00056: 1.9657683 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082628 0.146899 2.00000000 :BAN00023: 23 0.101112 0.159636 2.00000000 :BAN00024: 24 0.121874 0.179507 2.00000000 :BAN00025: 25 0.157491 0.241740 2.00000000 :BAN00026: 26 0.202897 0.289143 2.00000000 :BAN00027: 27 0.223815 0.300899 2.00000000 :BAN00028: 28 0.225996 0.330487 1.99930204 :BAN00029: 29 0.269950 0.359375 1.92618855 :BAN00030: 30 0.269950 0.359375 1.85905870 :BAN00031: 31 0.307326 0.454369 0.11876681 :BAN00032: 32 0.307591 0.455576 0.09668391 :BAN00033: 33 0.393859 0.527815 0.00000000 :BAN00034: 34 0.393859 0.527815 0.00000000 :BAN00035: 35 0.588045 0.851758 0.00000000 :BAN00036: 36 0.695183 0.862258 0.00000000 :BAN00037: 37 0.771451 0.970840 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83025 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048947 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1828 0.0345 2.1281 4.3100 0.0000 1.3839 1.2362 1.2385 2.3242 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1034 6.1267 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.543152 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643959 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184010.0436 0.0108 0.7443 1.4397 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0781 2.1695 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.451962 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166732329 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5291360059 = 26.1897590616 sum_i Sigma_oo(i)*n(i)/2= 81.9523006269 *n/2= 81.9439631456 :EORB -0.648967676522 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460279761 Ry :2S 001: 2S -59.384833751 Ry :2PP001: 2P* -51.086975247 Ry :2P 001: 2P -50.169558925 Ry :3S 001: 3S -6.055695725 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.003 0.000 0.000 -1423.003 :1S 002: 1S -918.028436997 Ry :2S 002: 2S -117.294109828 Ry :2PP002: 2P* -105.141708277 Ry :2P 002: 2P -102.072326335 Ry :3S 002: 3S -14.906830613 Ry :3PP002: 3P* -10.751528354 Ry :3P 002: 3P -10.319967222 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801017 0.000000 14883.074946 14888.875963 :RTO002: 2 54.279852 0.000000 39112.309592 39166.589444 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141455 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480141 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6435617 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167950 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484161 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431864 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003673 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003403 :DIS : CHARGE DISTANCE ( 0.0003673 for atom 1 spin 1) 0.0003538 :BIG check (qbig,qrms,qtot) 0.122D-03 0.250D-03 0.354D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77567 DISTAN 0.640D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.207D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.246D+01 :INFO : Block 2 0.794D+00 :INFO : Block 3 0.894D+00 :INFO : Dynamic rescale 0.350D+01 :INFO : Number of Memory Steps 8 Skipping 96 :INFO : Reduction 0.9983 Expected 0.0473 Next 0.1892 All 0.9980 :INFO : Bounds 0.597D-01 0.200D+00 0.529D+00 0.597D-01 :DIRM : MEMORY 8/8 RESCALE 3.501 RED 0.998 PRED 0.047 NEXT 0.189 :INFO : DMIXM and Projections 0.597D-01 0.189D+00 :DIRP : |BROYD|= 0.607D-03 |PRATT|= 0.675D-04 ANGLE= 42.7 DEGREES :DIRB : |BROYD|= 0.234D-02 |PRATT|= 0.244D-03 ANGLE= 38.7 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167335 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483393 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432939 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.620949 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.152 0.000 0.000 367.152 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.152 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.152000000 partial forces ------- FeSe.scf0 -------- --------- :ITE120:120. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31457E+00 :EFG001: EFG = 0.46703 *10**21 V / m**2 V20 TOT/SRF= 0.40446 -0.05032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23352 0.00000 0.00000 -0.23352 0.00000 0.00000 0.00000 -0.23352 0.00000 0.00000 -0.23352 0.00000 0.00000 0.00000 0.46703 0.00000 0.00000 0.46703 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.41162 *10**21 V / m**2 V20 TOT/SRF= -3.82057 0.00946 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20581 0.00000 0.00000 2.20581 0.00000 0.00000 0.00000 2.20581 0.00000 0.00000 2.20581 0.00000 0.00000 0.00000 -4.41162 0.00000 0.00000 -4.41162 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.886 0.000 0.000 1790.886 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5481993E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5481993E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459562E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459562E-03 :DEN : DENSITY INTEGRALS = -6223.872636 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65671 0.65109 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42506 -0.65671 -0.76835 v5,v5c,v5x 0.17192 0.65109 -0.47917 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694376 -3.5694376 -3.5609623 -3.5609623 -3.5575778 :EIG00006: -3.5556966 -3.1243233 -3.1242628 -3.1238143 -3.1237934 :EIG00011: -3.1233231 -3.1233231 -3.1232755 -3.1232755 -3.1225888 :EIG00016: -3.1225455 -0.6613099 -0.5700966 -0.0390412 0.0790411 :EIG00021: 0.0954617 0.0954617 0.1522978 0.1593031 0.1593031 :EIG00026: 0.2852995 0.2877957 0.3304405 0.3455014 0.3455014 :EIG00031: 0.3794884 0.4272134 0.5278353 0.5278353 0.5880448 :EIG00036: 0.7363945 0.7983333 0.8923147 0.8923147 0.9149989 :EIG00041: 1.2863779 1.3448466 1.3573033 1.3695151 1.3755268 :EIG00046: 1.3795899 1.3795899 1.4297776 1.4672200 1.4672200 :EIG00051: 1.5864612 1.5864612 1.6774212 1.7094270 1.8900095 :EIG00056: 1.9657665 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082623 0.146902 2.00000000 :BAN00023: 23 0.101095 0.159584 2.00000000 :BAN00024: 24 0.121861 0.179505 2.00000000 :BAN00025: 25 0.157496 0.241698 2.00000000 :BAN00026: 26 0.202873 0.289135 2.00000000 :BAN00027: 27 0.223774 0.300910 2.00000000 :BAN00028: 28 0.225962 0.330441 1.99941829 :BAN00029: 29 0.269925 0.359358 1.92614243 :BAN00030: 30 0.269925 0.359358 1.85907824 :BAN00031: 31 0.307304 0.454374 0.11870721 :BAN00032: 32 0.307569 0.455582 0.09665383 :BAN00033: 33 0.393842 0.527835 0.00000000 :BAN00034: 34 0.393842 0.527835 0.00000000 :BAN00035: 35 0.588045 0.851754 0.00000000 :BAN00036: 36 0.695191 0.862269 0.00000000 :BAN00037: 37 0.771457 0.970838 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83022 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42135 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049255 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1830 0.0345 2.1281 4.3100 0.0000 1.3839 1.2364 1.2385 2.3242 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0516 0.3908 0.1034 6.1269 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.552055 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643715 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0436 0.0108 0.7442 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3003 -0.5912 0.0145 -0.6868 9.9819 -3.1234 0.0002 -2.7290 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: 0.1028 0.0781 2.1692 0.0996 0.0618 0.2133 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.450348 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166014014 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5291360059 = 26.1897590616 sum_i Sigma_oo(i)*n(i)/2= 81.9523006269 *n/2= 81.9439631456 :EORB -0.648967676522 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460212685 Ry :2S 001: 2S -59.384786859 Ry :2PP001: 2P* -51.086924841 Ry :2P 001: 2P -50.169508850 Ry :3S 001: 3S -6.055712113 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.171 0.000 0.000 -1423.171 :1S 002: 1S -918.028378512 Ry :2S 002: 2S -117.294059878 Ry :2PP002: 2P* -105.141657618 Ry :2P 002: 2P -102.072275770 Ry :3S 002: 3S -14.906769205 Ry :3PP002: 3P* -10.751466925 Ry :3P 002: 3P -10.319905541 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801709 0.000000 14883.074031 14888.875740 :RTO002: 2 54.279278 0.000000 39112.312012 39166.591290 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140178 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483220 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433176 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167335 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483393 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432939 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000411 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000246 :DIS : CHARGE DISTANCE ( 0.0000411 for atom 1 spin 1) 0.0000328 :BIG check (qbig,qrms,qtot) 0.137D-04 0.239D-04 0.328D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77555 DISTAN 0.218D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.304D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.230D+01 :INFO : Block 2 0.788D+00 :INFO : Block 3 0.912D+00 :INFO : Dynamic rescale 0.327D+01 :INFO : Number of Memory Steps 8 Skipping 97 :INFO : Reduction 0.2620 Expected 0.1892 Next 0.8768 All 0.1672 :INFO : Bounds 0.119D+00 0.200D+00 0.114D+00 0.114D+00 :DIRM : MEMORY 8/8 RESCALE 3.270 RED 0.262 PRED 0.189 NEXT 0.877 :INFO : DMIXM and Projections 0.114D+00 0.877D+00 :DIRP : |BROYD|= 0.101D-03 |PRATT|= 0.410D-04 ANGLE= 21.7 DEGREES :DIRB : |BROYD|= 0.204D-03 |PRATT|= 0.776D-04 ANGLE= 27.5 DEGREES MSEC1 MIXING SCHEME WITH 0.114 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167363 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483372 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432946 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.621014 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.715 0.000 0.000 367.715 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.715 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.715000000 partial forces ------- FeSe.scf0 -------- --------- :ITE121:121. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31456E+00 :EFG001: EFG = 0.46772 *10**21 V / m**2 V20 TOT/SRF= 0.40506 -0.05035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23386 0.00000 0.00000 -0.23386 0.00000 0.00000 0.00000 -0.23386 0.00000 0.00000 -0.23386 0.00000 0.00000 0.00000 0.46772 0.00000 0.00000 0.46772 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.41443 *10**21 V / m**2 V20 TOT/SRF= -3.82301 0.00947 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20721 0.00000 0.00000 2.20721 0.00000 0.00000 0.00000 2.20721 0.00000 0.00000 2.20721 0.00000 0.00000 0.00000 -4.41443 0.00000 0.00000 -4.41443 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.802 0.000 0.000 1790.802 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482067E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482067E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459595E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459595E-03 :DEN : DENSITY INTEGRALS = -6223.872716 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65672 0.65108 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42507 -0.65672 -0.76835 v5,v5c,v5x 0.17192 0.65108 -0.47916 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694397 -3.5694397 -3.5609645 -3.5609645 -3.5575749 :EIG00006: -3.5556937 -3.1243213 -3.1242609 -3.1238124 -3.1237915 :EIG00011: -3.1233208 -3.1233208 -3.1232733 -3.1232733 -3.1225864 :EIG00016: -3.1225431 -0.6613100 -0.5700965 -0.0390436 0.0790380 :EIG00021: 0.0954627 0.0954627 0.1522947 0.1593036 0.1593036 :EIG00026: 0.2853021 0.2877975 0.3304377 0.3455021 0.3455021 :EIG00031: 0.3794855 0.4272113 0.5278361 0.5278361 0.5880436 :EIG00036: 0.7363926 0.7983342 0.8923124 0.8923124 0.9150016 :EIG00041: 1.2863770 1.3448471 1.3573030 1.3695162 1.3755249 :EIG00046: 1.3795887 1.3795887 1.4297794 1.4672199 1.4672199 :EIG00051: 1.5864598 1.5864598 1.6774154 1.7094264 1.8900046 :EIG00056: 1.9657654 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082624 0.146902 2.00000000 :BAN00023: 23 0.101093 0.159581 2.00000000 :BAN00024: 24 0.121861 0.179506 2.00000000 :BAN00025: 25 0.157497 0.241697 2.00000000 :BAN00026: 26 0.202873 0.289138 2.00000000 :BAN00027: 27 0.223772 0.300911 2.00000000 :BAN00028: 28 0.225962 0.330438 1.99942947 :BAN00029: 29 0.269926 0.359358 1.92613811 :BAN00030: 30 0.269926 0.359358 1.85907459 :BAN00031: 31 0.307305 0.454374 0.11870402 :BAN00032: 32 0.307570 0.455582 0.09665381 :BAN00033: 33 0.393842 0.527836 0.00000000 :BAN00034: 34 0.393842 0.527836 0.00000000 :BAN00035: 35 0.588044 0.851754 0.00000000 :BAN00036: 36 0.695189 0.862267 0.00000000 :BAN00037: 37 0.771457 0.970837 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83022 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049358 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1831 0.0345 2.1281 4.3101 0.0000 1.3837 1.2352 1.2379 2.3263 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0515 0.3908 0.1034 6.1269 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.476302 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643576 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7443 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3003 -0.5912 0.0145 -0.6868 9.9819 -3.1234 0.0002 -2.7291 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: 0.1028 0.0781 2.1691 0.0996 0.0618 0.2133 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.482620 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166395502 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5419095195 = 26.1908331948 sum_i Sigma_oo(i)*n(i)/2= 81.9598174591 *n/2= 81.9108507384 :EORB -0.642222569988 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460222850 Ry :2S 001: 2S -59.384789022 Ry :2PP001: 2P* -51.086927966 Ry :2P 001: 2P -50.169511890 Ry :3S 001: 3S -6.055712489 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.149 0.000 0.000 -1423.149 :1S 002: 1S -918.028373201 Ry :2S 002: 2S -117.294054584 Ry :2PP002: 2P* -105.141652243 Ry :2P 002: 2P -102.072270407 Ry :3S 002: 3S -14.906766976 Ry :3PP002: 3P* -10.751464714 Ry :3P 002: 3P -10.319903398 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801465 0.000000 14883.074051 14888.875516 :RTO002: 2 54.278971 0.000000 39112.311269 39166.590240 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140902 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484246 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431787 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167363 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483372 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432946 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001768 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001027 :DIS : CHARGE DISTANCE ( 0.0001768 for atom 1 spin 1) 0.0001398 :BIG check (qbig,qrms,qtot) 0.589D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77558 DISTAN 0.538D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.291D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.232D+01 :INFO : Block 2 0.769D+00 :INFO : Block 3 0.944D+00 :INFO : Dynamic rescale 0.333D+01 :INFO : Number of Memory Steps 8 Skipping 98 :INFO : Reduction 6.9930 Expected 0.8768 Next 0.1085 All 8.1925 :INFO : Bounds 0.570D-01 0.200D+00 0.922D+00 0.570D-01 :DIRM : MEMORY 8/8 RESCALE 3.334 RED 6.993 PRED 0.877 NEXT 0.108 :INFO : DMIXM and Projections 0.570D-01 0.108D+00 :DIRP : |BROYD|= 0.342D-04 |PRATT|= 0.517D-04 ANGLE= 101.3 DEGREES :DIRB : |BROYD|= 0.658D-04 |PRATT|= 0.320D-03 ANGLE= 83.3 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167368 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483390 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432926 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.614676 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.653 0.000 0.000 367.653 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.653 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.653000000 partial forces ------- FeSe.scf0 -------- --------- :ITE122:122. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31456E+00 :EFG001: EFG = 0.46739 *10**21 V / m**2 V20 TOT/SRF= 0.40477 -0.05034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23369 0.00000 0.00000 -0.23369 0.00000 0.00000 0.00000 -0.23369 0.00000 0.00000 -0.23369 0.00000 0.00000 0.00000 0.46739 0.00000 0.00000 0.46739 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.41367 *10**21 V / m**2 V20 TOT/SRF= -3.82235 0.00947 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20683 0.00000 0.00000 2.20683 0.00000 0.00000 0.00000 2.20683 0.00000 0.00000 2.20683 0.00000 0.00000 0.00000 -4.41367 0.00000 0.00000 -4.41367 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.877 0.000 0.000 1790.877 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482027E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482027E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459627E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459627E-03 :DEN : DENSITY INTEGRALS = -6223.872589 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65672 0.65108 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42507 -0.65672 -0.76835 v5,v5c,v5x 0.17192 0.65108 -0.47916 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694402 -3.5694402 -3.5609649 -3.5609649 -3.5575757 :EIG00006: -3.5556945 -3.1243225 -3.1242621 -3.1238136 -3.1237927 :EIG00011: -3.1233222 -3.1233222 -3.1232746 -3.1232746 -3.1225878 :EIG00016: -3.1225446 -0.6613105 -0.5700971 -0.0390433 0.0790382 :EIG00021: 0.0954621 0.0954621 0.1522947 0.1593031 0.1593031 :EIG00026: 0.2853013 0.2877969 0.3304375 0.3455016 0.3455016 :EIG00031: 0.3794853 0.4272117 0.5278355 0.5278355 0.5880437 :EIG00036: 0.7363925 0.7983339 0.8923128 0.8923128 0.9150010 :EIG00041: 1.2863772 1.3448470 1.3573027 1.3695158 1.3755254 :EIG00046: 1.3795888 1.3795888 1.4297787 1.4672198 1.4672198 :EIG00051: 1.5864600 1.5864600 1.6774171 1.7094264 1.8900057 :EIG00056: 1.9657654 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082623 0.146902 2.00000000 :BAN00023: 23 0.101093 0.159581 2.00000000 :BAN00024: 24 0.121860 0.179505 2.00000000 :BAN00025: 25 0.157496 0.241696 2.00000000 :BAN00026: 26 0.202873 0.289137 2.00000000 :BAN00027: 27 0.223772 0.300911 2.00000000 :BAN00028: 28 0.225962 0.330437 1.99942889 :BAN00029: 29 0.269925 0.359358 1.92613824 :BAN00030: 30 0.269925 0.359358 1.85907496 :BAN00031: 31 0.307304 0.454374 0.11870424 :BAN00032: 32 0.307569 0.455582 0.09665366 :BAN00033: 33 0.393841 0.527836 0.00000000 :BAN00034: 34 0.393841 0.527836 0.00000000 :BAN00035: 35 0.588044 0.851754 0.00000000 :BAN00036: 36 0.695189 0.862268 0.00000000 :BAN00037: 37 0.771457 0.970837 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83022 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049360 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1831 0.0345 2.1281 4.3101 0.0000 1.3837 1.2352 1.2379 2.3263 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0515 0.3908 0.1034 6.1269 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.476227 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643577 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7443 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3003 -0.5912 0.0145 -0.6868 9.9819 -3.1234 0.0002 -2.7291 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: 0.1028 0.0781 2.1691 0.0996 0.0618 0.2133 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.482574 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166437492 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5419095195 = 26.1908331948 sum_i Sigma_oo(i)*n(i)/2= 81.9598174591 *n/2= 81.9108507384 :EORB -0.642222569988 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460223225 Ry :2S 001: 2S -59.384790459 Ry :2PP001: 2P* -51.086929293 Ry :2P 001: 2P -50.169513226 Ry :3S 001: 3S -6.055713089 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.185 0.000 0.000 -1423.185 :1S 002: 1S -918.028375156 Ry :2S 002: 2S -117.294056485 Ry :2PP002: 2P* -105.141654165 Ry :2P 002: 2P -102.072272326 Ry :3S 002: 3S -14.906768317 Ry :3PP002: 3P* -10.751466050 Ry :3P 002: 3P -10.319904721 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801461 0.000000 14883.074016 14888.875477 :RTO002: 2 54.278991 0.000000 39112.311472 39166.590463 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140855 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484263 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431794 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167368 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483390 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432926 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001734 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001006 :DIS : CHARGE DISTANCE ( 0.0001734 for atom 1 spin 1) 0.0001370 :BIG check (qbig,qrms,qtot) 0.578D-04 0.100D-03 0.137D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77557 DISTAN 0.542D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.291D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.234D+01 :INFO : Block 2 0.750D+00 :INFO : Block 3 0.981D+00 :INFO : Dynamic rescale 0.340D+01 :INFO : Number of Memory Steps 8 Skipping 99 :INFO : Reduction 1.0029 Expected 0.1085 Next 0.0694 All 0.9987 :INFO : Bounds 0.571D-01 0.200D+00 0.144D+01 0.571D-01 :DIRM : MEMORY 8/8 RESCALE 3.400 RED 1.003 PRED 0.108 NEXT 0.069 :INFO : DMIXM and Projections 0.571D-01 0.694D-01 :DIRP : |BROYD|= 0.166D-03 |PRATT|= 0.532D-04 ANGLE= 80.4 DEGREES :DIRB : |BROYD|= 0.308D-03 |PRATT|= 0.320D-03 ANGLE= 103.1 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167326 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483282 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433055 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.614676 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.692 0.000 0.000 367.692 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.692 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.692000000 partial forces ------- FeSe.scf0 -------- --------- :ITE123:123. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31457E+00 :EFG001: EFG = 0.46948 *10**21 V / m**2 V20 TOT/SRF= 0.40658 -0.05037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23474 0.00000 0.00000 -0.23474 0.00000 0.00000 0.00000 -0.23474 0.00000 0.00000 -0.23474 0.00000 0.00000 0.00000 0.46948 0.00000 0.00000 0.46948 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.41680 *10**21 V / m**2 V20 TOT/SRF= -3.82506 0.00946 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20840 0.00000 0.00000 2.20840 0.00000 0.00000 0.00000 2.20840 0.00000 0.00000 2.20840 0.00000 0.00000 0.00000 -4.41680 0.00000 0.00000 -4.41680 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.347 0.000 0.000 1790.347 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482286E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482286E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459366E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459366E-03 :DEN : DENSITY INTEGRALS = -6223.873205 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65673 0.65107 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42507 -0.65673 -0.76834 v5,v5c,v5x 0.17192 0.65107 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694365 -3.5694365 -3.5609612 -3.5609612 -3.5575752 :EIG00006: -3.5556940 -3.1243169 -3.1242564 -3.1238080 -3.1237871 :EIG00011: -3.1233155 -3.1233155 -3.1232680 -3.1232680 -3.1225808 :EIG00016: -3.1225375 -0.6613067 -0.5700927 -0.0390438 0.0790400 :EIG00021: 0.0954651 0.0954651 0.1522974 0.1593061 0.1593061 :EIG00026: 0.2853031 0.2877977 0.3304412 0.3455035 0.3455035 :EIG00031: 0.3794885 0.4272104 0.5278375 0.5278375 0.5880446 :EIG00036: 0.7363948 0.7983342 0.8923125 0.8923125 0.9150025 :EIG00041: 1.2863761 1.3448467 1.3573049 1.3695177 1.3755232 :EIG00046: 1.3795897 1.3795897 1.4297820 1.4672199 1.4672199 :EIG00051: 1.5864588 1.5864588 1.6774103 1.7094266 1.8900025 :EIG00056: 1.9657663 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082626 0.146905 2.00000000 :BAN00023: 23 0.101095 0.159584 2.00000000 :BAN00024: 24 0.121864 0.179508 2.00000000 :BAN00025: 25 0.157499 0.241699 2.00000000 :BAN00026: 26 0.202874 0.289139 2.00000000 :BAN00027: 27 0.223774 0.300911 2.00000000 :BAN00028: 28 0.225964 0.330441 1.99942141 :BAN00029: 29 0.269927 0.359360 1.92614164 :BAN00030: 30 0.269927 0.359360 1.85907636 :BAN00031: 31 0.307306 0.454375 0.11870621 :BAN00032: 32 0.307571 0.455583 0.09665438 :BAN00033: 33 0.393843 0.527838 0.00000000 :BAN00034: 34 0.393843 0.527838 0.00000000 :BAN00035: 35 0.588045 0.851756 0.00000000 :BAN00036: 36 0.695188 0.862267 0.00000000 :BAN00037: 37 0.771457 0.970837 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83023 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049353 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1831 0.0345 2.1281 4.3101 0.0000 1.3837 1.2352 1.2379 2.3263 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0515 0.3908 0.1034 6.1269 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.475224 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643572 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7443 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3003 -0.5912 0.0145 -0.6868 9.9819 -3.1234 0.0002 -2.7291 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: 0.1028 0.0781 2.1691 0.0996 0.0618 0.2133 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.482697 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166214699 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5419095195 = 26.1908331948 sum_i Sigma_oo(i)*n(i)/2= 81.9598174591 *n/2= 81.9108507384 :EORB -0.642222569988 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460216673 Ry :2S 001: 2S -59.384783014 Ry :2PP001: 2P* -51.086921887 Ry :2P 001: 2P -50.169505819 Ry :3S 001: 3S -6.055710304 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.907 0.000 0.000 -1422.907 :1S 002: 1S -918.028368316 Ry :2S 002: 2S -117.294049672 Ry :2PP002: 2P* -105.141647349 Ry :2P 002: 2P -102.072265512 Ry :3S 002: 3S -14.906761905 Ry :3PP002: 3P* -10.751459653 Ry :3P 002: 3P -10.319898338 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801468 0.000000 14883.074290 14888.875758 :RTO002: 2 54.278847 0.000000 39112.310684 39166.589531 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141087 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484196 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431745 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167326 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483282 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433055 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001845 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001162 :DIS : CHARGE DISTANCE ( 0.0001845 for atom 1 spin 1) 0.0001503 :BIG check (qbig,qrms,qtot) 0.615D-04 0.109D-03 0.150D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77560 DISTAN 0.541D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.297D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.237D+01 :INFO : Block 2 0.731D+00 :INFO : Block 3 0.102D+01 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 100 :INFO : Reduction 1.0098 Expected 0.0694 Next 0.0502 All 1.0212 :INFO : Bounds 0.559D-01 0.200D+00 0.199D+01 0.559D-01 :DIRM : MEMORY 8/8 RESCALE 3.475 RED 1.010 PRED 0.069 NEXT 0.050 :INFO : DMIXM and Projections 0.559D-01 0.502D-01 :DIRP : |BROYD|= 0.798D-04 |PRATT|= 0.531D-04 ANGLE= 106.8 DEGREES :DIRB : |BROYD|= 0.180D-03 |PRATT|= 0.320D-03 ANGLE= 122.2 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167285 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483202 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433155 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.614675 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.440 0.000 0.000 367.440 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.440 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.440000000 partial forces ------- FeSe.scf0 -------- --------- :ITE124:124. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31457E+00 :EFG001: EFG = 0.47088 *10**21 V / m**2 V20 TOT/SRF= 0.40779 -0.05036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23544 0.00000 0.00000 -0.23544 0.00000 0.00000 0.00000 -0.23544 0.00000 0.00000 -0.23544 0.00000 0.00000 0.00000 0.47088 0.00000 0.00000 0.47088 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.41711 *10**21 V / m**2 V20 TOT/SRF= -3.82533 0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20856 0.00000 0.00000 2.20856 0.00000 0.00000 0.00000 2.20856 0.00000 0.00000 2.20856 0.00000 0.00000 0.00000 -4.41711 0.00000 0.00000 -4.41711 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.964 0.000 0.000 1789.964 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482461E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482461E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459123E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459123E-03 :DEN : DENSITY INTEGRALS = -6223.873466 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65672 0.65107 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42506 -0.65672 -0.76834 v5,v5c,v5x 0.17191 0.65107 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694332 -3.5694332 -3.5609579 -3.5609579 -3.5575798 :EIG00006: -3.5556986 -3.1243146 -3.1242541 -3.1238057 -3.1237849 :EIG00011: -3.1233126 -3.1233126 -3.1232650 -3.1232650 -3.1225776 :EIG00016: -3.1225343 -0.6613035 -0.5700892 -0.0390422 0.0790439 :EIG00021: 0.0954659 0.0954659 0.1523016 0.1593079 0.1593079 :EIG00026: 0.2853006 0.2877954 0.3304457 0.3455030 0.3455030 :EIG00031: 0.3794925 0.4272107 0.5278376 0.5278376 0.5880466 :EIG00036: 0.7363978 0.7983331 0.8923143 0.8923143 0.9150012 :EIG00041: 1.2863755 1.3448457 1.3573069 1.3695182 1.3755228 :EIG00046: 1.3795917 1.3795917 1.4297833 1.4672197 1.4672197 :EIG00051: 1.5864586 1.5864586 1.6774095 1.7094271 1.8900039 :EIG00056: 1.9657677 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082627 0.146907 2.00000000 :BAN00023: 23 0.101098 0.159588 2.00000000 :BAN00024: 24 0.121866 0.179510 2.00000000 :BAN00025: 25 0.157501 0.241702 2.00000000 :BAN00026: 26 0.202874 0.289136 2.00000000 :BAN00027: 27 0.223777 0.300908 2.00000000 :BAN00028: 28 0.225964 0.330446 1.99940512 :BAN00029: 29 0.269926 0.359360 1.92614821 :BAN00030: 30 0.269926 0.359360 1.85908187 :BAN00031: 31 0.307305 0.454376 0.11871048 :BAN00032: 32 0.307571 0.455584 0.09665431 :BAN00033: 33 0.393844 0.527838 0.00000000 :BAN00034: 34 0.393844 0.527838 0.00000000 :BAN00035: 35 0.588047 0.851758 0.00000000 :BAN00036: 36 0.695188 0.862267 0.00000000 :BAN00037: 37 0.771457 0.970839 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83023 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049355 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1831 0.0345 2.1281 4.3101 0.0000 1.3837 1.2352 1.2379 2.3263 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0515 0.3908 0.1034 6.1269 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.472938 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643565 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7443 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3003 -0.5912 0.0145 -0.6869 9.9819 -3.1234 0.0002 -2.7290 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: 0.1028 0.0781 2.1691 0.0996 0.0618 0.2133 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.482550 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166106361 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5419095195 = 26.1908331948 sum_i Sigma_oo(i)*n(i)/2= 81.9598174591 *n/2= 81.9108507384 :EORB -0.642222569988 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460206922 Ry :2S 001: 2S -59.384778906 Ry :2PP001: 2P* -51.086917080 Ry :2P 001: 2P -50.169501075 Ry :3S 001: 3S -6.055709663 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.689 0.000 0.000 -1422.689 :1S 002: 1S -918.028368765 Ry :2S 002: 2S -117.294049903 Ry :2PP002: 2P* -105.141647695 Ry :2P 002: 2P -102.072265841 Ry :3S 002: 3S -14.906759166 Ry :3PP002: 3P* -10.751456908 Ry :3P 002: 3P -10.319895535 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801467 0.000000 14883.074536 14888.876003 :RTO002: 2 54.278731 0.000000 39112.310654 39166.589385 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141171 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484219 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431680 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167285 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483202 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433155 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001845 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001318 :DIS : CHARGE DISTANCE ( 0.0001845 for atom 1 spin 1) 0.0001581 :BIG check (qbig,qrms,qtot) 0.615D-04 0.113D-03 0.158D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77561 DISTAN 0.565D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.306D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.239D+01 :INFO : Block 2 0.714D+00 :INFO : Block 3 0.108D+01 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 101 :INFO : Reduction 1.0380 Expected 0.0502 Next 0.0503 All 1.0318 :INFO : Bounds 0.542D-01 0.200D+00 0.199D+01 0.542D-01 :DIRM : MEMORY 8/8 RESCALE 3.553 RED 1.038 PRED 0.050 NEXT 0.050 :INFO : DMIXM and Projections 0.542D-01 0.503D-01 :DIRP : |BROYD|= 0.546D-05 |PRATT|= 0.550D-04 ANGLE= 102.3 DEGREES :DIRB : |BROYD|= 0.103D-04 |PRATT|= 0.320D-03 ANGLE= 116.8 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167280 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483203 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433157 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.614675 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.275 0.000 0.000 367.275 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.275 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.275000000 partial forces ------- FeSe.scf0 -------- --------- :ITE125:125. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31457E+00 :EFG001: EFG = 0.47092 *10**21 V / m**2 V20 TOT/SRF= 0.40783 -0.05036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23546 0.00000 0.00000 -0.23546 0.00000 0.00000 0.00000 -0.23546 0.00000 0.00000 -0.23546 0.00000 0.00000 0.00000 0.47092 0.00000 0.00000 0.47092 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.41702 *10**21 V / m**2 V20 TOT/SRF= -3.82525 0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20851 0.00000 0.00000 2.20851 0.00000 0.00000 0.00000 2.20851 0.00000 0.00000 2.20851 0.00000 0.00000 0.00000 -4.41702 0.00000 0.00000 -4.41702 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.952 0.000 0.000 1789.952 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482457E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482457E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459119E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459119E-03 :DEN : DENSITY INTEGRALS = -6223.873487 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65672 0.65107 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42506 -0.65672 -0.76834 v5,v5c,v5x 0.17191 0.65107 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694328 -3.5694328 -3.5609575 -3.5609575 -3.5575796 :EIG00006: -3.5556984 -3.1243145 -3.1242540 -3.1238056 -3.1237847 :EIG00011: -3.1233125 -3.1233125 -3.1232649 -3.1232649 -3.1225775 :EIG00016: -3.1225342 -0.6613033 -0.5700890 -0.0390421 0.0790442 :EIG00021: 0.0954661 0.0954661 0.1523020 0.1593080 0.1593080 :EIG00026: 0.2853008 0.2877955 0.3304461 0.3455032 0.3455032 :EIG00031: 0.3794929 0.4272108 0.5278377 0.5278377 0.5880467 :EIG00036: 0.7363981 0.7983332 0.8923144 0.8923144 0.9150012 :EIG00041: 1.2863756 1.3448457 1.3573070 1.3695182 1.3755229 :EIG00046: 1.3795918 1.3795918 1.4297833 1.4672198 1.4672198 :EIG00051: 1.5864588 1.5864588 1.6774100 1.7094272 1.8900044 :EIG00056: 1.9657678 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082627 0.146908 2.00000000 :BAN00023: 23 0.101098 0.159589 2.00000000 :BAN00024: 24 0.121866 0.179510 2.00000000 :BAN00025: 25 0.157501 0.241702 2.00000000 :BAN00026: 26 0.202875 0.289137 2.00000000 :BAN00027: 27 0.223778 0.300908 2.00000000 :BAN00028: 28 0.225964 0.330446 1.99940437 :BAN00029: 29 0.269927 0.359360 1.92614852 :BAN00030: 30 0.269927 0.359360 1.85908197 :BAN00031: 31 0.307305 0.454376 0.11871072 :BAN00032: 32 0.307571 0.455584 0.09665441 :BAN00033: 33 0.393844 0.527838 0.00000000 :BAN00034: 34 0.393844 0.527838 0.00000000 :BAN00035: 35 0.588047 0.851758 0.00000000 :BAN00036: 36 0.695188 0.862267 0.00000000 :BAN00037: 37 0.771457 0.970839 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83023 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049354 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1831 0.0345 2.1281 4.3101 0.0000 1.3837 1.2352 1.2379 2.3264 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0515 0.3908 0.1034 6.1269 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.472869 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643565 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7443 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3003 -0.5912 0.0145 -0.6869 9.9819 -3.1234 0.0002 -2.7290 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: 0.1028 0.0781 2.1691 0.0996 0.0618 0.2133 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.482570 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166095683 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5419095195 = 26.1908331948 sum_i Sigma_oo(i)*n(i)/2= 81.9598174591 *n/2= 81.9108507384 :EORB -0.642222569988 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460206394 Ry :2S 001: 2S -59.384778508 Ry :2PP001: 2P* -51.086916666 Ry :2P 001: 2P -50.169500662 Ry :3S 001: 3S -6.055709362 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.681 0.000 0.000 -1422.681 :1S 002: 1S -918.028368824 Ry :2S 002: 2S -117.294049979 Ry :2PP002: 2P* -105.141647773 Ry :2P 002: 2P -102.072265919 Ry :3S 002: 3S -14.906759074 Ry :3PP002: 3P* -10.751456815 Ry :3P 002: 3P -10.319895438 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801467 0.000000 14883.074520 14888.875987 :RTO002: 2 54.278727 0.000000 39112.310687 39166.589414 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141185 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484211 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431682 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167280 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483203 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433157 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001851 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001318 :DIS : CHARGE DISTANCE ( 0.0001851 for atom 1 spin 1) 0.0001584 :BIG check (qbig,qrms,qtot) 0.617D-04 0.114D-03 0.158D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77561 DISTAN 0.566D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.307D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.242D+01 :INFO : Block 2 0.698D+00 :INFO : Block 3 0.114D+01 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 102 :INFO : Reduction 1.0016 Expected 0.0503 Next 0.0409 All 1.0015 :INFO : Bounds 0.541D-01 0.200D+00 0.245D+01 0.541D-01 :DIRM : MEMORY 8/8 RESCALE 3.637 RED 1.002 PRED 0.050 NEXT 0.041 :INFO : DMIXM and Projections 0.541D-01 0.409D-01 :DIRP : |BROYD|= 0.803D-04 |PRATT|= 0.563D-04 ANGLE= 73.6 DEGREES :DIRB : |BROYD|= 0.158D-03 |PRATT|= 0.320D-03 ANGLE= 57.4 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167343 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483214 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433114 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.614675 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.271 0.000 0.000 367.271 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.271 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.271000000 partial forces ------- FeSe.scf0 -------- --------- :ITE126:126. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31457E+00 :EFG001: EFG = 0.47006 *10**21 V / m**2 V20 TOT/SRF= 0.40709 -0.05037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23503 0.00000 0.00000 -0.23503 0.00000 0.00000 0.00000 -0.23503 0.00000 0.00000 -0.23503 0.00000 0.00000 0.00000 0.47006 0.00000 0.00000 0.47006 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.41834 *10**21 V / m**2 V20 TOT/SRF= -3.82639 0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20917 0.00000 0.00000 2.20917 0.00000 0.00000 0.00000 2.20917 0.00000 0.00000 2.20917 0.00000 0.00000 0.00000 -4.41834 0.00000 0.00000 -4.41834 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.182 0.000 0.000 1790.182 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482497E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482497E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459208E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459208E-03 :DEN : DENSITY INTEGRALS = -6223.873237 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65673 0.65107 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42506 -0.65673 -0.76834 v5,v5c,v5x 0.17192 0.65107 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694374 -3.5694374 -3.5609621 -3.5609621 -3.5575792 :EIG00006: -3.5556980 -3.1243164 -3.1242559 -3.1238075 -3.1237866 :EIG00011: -3.1233142 -3.1233142 -3.1232667 -3.1232667 -3.1225792 :EIG00016: -3.1225360 -0.6613060 -0.5700920 -0.0390440 0.0790403 :EIG00021: 0.0954644 0.0954644 0.1522972 0.1593060 0.1593060 :EIG00026: 0.2853004 0.2877952 0.3304411 0.3455019 0.3455019 :EIG00031: 0.3794878 0.4272090 0.5278362 0.5278362 0.5880438 :EIG00036: 0.7363938 0.7983329 0.8923125 0.8923125 0.9150015 :EIG00041: 1.2863749 1.3448461 1.3573056 1.3695177 1.3755217 :EIG00046: 1.3795897 1.3795897 1.4297828 1.4672186 1.4672186 :EIG00051: 1.5864574 1.5864574 1.6774032 1.7094253 1.8899982 :EIG00056: 1.9657663 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082625 0.146905 2.00000000 :BAN00023: 23 0.101095 0.159584 2.00000000 :BAN00024: 24 0.121863 0.179508 2.00000000 :BAN00025: 25 0.157499 0.241698 2.00000000 :BAN00026: 26 0.202872 0.289136 2.00000000 :BAN00027: 27 0.223774 0.300908 2.00000000 :BAN00028: 28 0.225963 0.330441 1.99941666 :BAN00029: 29 0.269925 0.359359 1.92614348 :BAN00030: 30 0.269925 0.359359 1.85907903 :BAN00031: 31 0.307304 0.454374 0.11870717 :BAN00032: 32 0.307569 0.455582 0.09665365 :BAN00033: 33 0.393841 0.527836 0.00000000 :BAN00034: 34 0.393841 0.527836 0.00000000 :BAN00035: 35 0.588044 0.851756 0.00000000 :BAN00036: 36 0.695186 0.862265 0.00000000 :BAN00037: 37 0.771456 0.970837 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83022 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049359 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1831 0.0345 2.1281 4.3101 0.0000 1.3837 1.2352 1.2379 2.3263 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0515 0.3908 0.1034 6.1269 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.474317 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643567 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7443 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3003 -0.5912 0.0145 -0.6869 9.9819 -3.1234 0.0002 -2.7291 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: 0.1028 0.0781 2.1691 0.0996 0.0618 0.2133 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.482557 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166233424 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5419095195 = 26.1908331948 sum_i Sigma_oo(i)*n(i)/2= 81.9598174591 *n/2= 81.9108507384 :EORB -0.642222569988 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460212755 Ry :2S 001: 2S -59.384782437 Ry :2PP001: 2P* -51.086920884 Ry :2P 001: 2P -50.169504854 Ry :3S 001: 3S -6.055712313 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.830 0.000 0.000 -1422.830 :1S 002: 1S -918.028368043 Ry :2S 002: 2S -117.294048975 Ry :2PP002: 2P* -105.141646720 Ry :2P 002: 2P -102.072264873 Ry :3S 002: 3S -14.906760871 Ry :3PP002: 3P* -10.751458622 Ry :3P 002: 3P -10.319897304 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801465 0.000000 14883.074696 14888.876161 :RTO002: 2 54.278801 0.000000 39112.310219 39166.589020 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141055 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484255 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431702 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167343 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483214 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433114 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001803 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001260 :DIS : CHARGE DISTANCE ( 0.0001803 for atom 1 spin 1) 0.0001532 :BIG check (qbig,qrms,qtot) 0.601D-04 0.110D-03 0.153D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77564 DISTAN 0.549D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.299D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.245D+01 :INFO : Block 2 0.681D+00 :INFO : Block 3 0.121D+01 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 103 :INFO : Reduction 0.9722 Expected 0.0409 Next 0.0428 All 0.9746 :INFO : Bounds 0.555D-01 0.200D+00 0.234D+01 0.555D-01 :DIRM : MEMORY 8/8 RESCALE 3.730 RED 0.972 PRED 0.041 NEXT 0.043 :INFO : DMIXM and Projections 0.555D-01 0.428D-01 :DIRP : |BROYD|= 0.157D-04 |PRATT|= 0.574D-04 ANGLE= 102.4 DEGREES :DIRB : |BROYD|= 0.295D-04 |PRATT|= 0.321D-03 ANGLE= 122.9 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167330 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483212 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433122 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.614676 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.352 0.000 0.000 367.352 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.352 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.352000000 partial forces ------- FeSe.scf0 -------- --------- :ITE127:127. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31457E+00 :EFG001: EFG = 0.47023 *10**21 V / m**2 V20 TOT/SRF= 0.40723 -0.05037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23512 0.00000 0.00000 -0.23512 0.00000 0.00000 0.00000 -0.23512 0.00000 0.00000 -0.23512 0.00000 0.00000 0.00000 0.47023 0.00000 0.00000 0.47023 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.41806 *10**21 V / m**2 V20 TOT/SRF= -3.82615 0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20903 0.00000 0.00000 2.20903 0.00000 0.00000 0.00000 2.20903 0.00000 0.00000 2.20903 0.00000 0.00000 0.00000 -4.41806 0.00000 0.00000 -4.41806 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.148 0.000 0.000 1790.148 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482493E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482493E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459195E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459195E-03 :DEN : DENSITY INTEGRALS = -6223.873290 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65672 0.65107 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42506 -0.65672 -0.76834 v5,v5c,v5x 0.17192 0.65107 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694365 -3.5694365 -3.5609612 -3.5609612 -3.5575793 :EIG00006: -3.5556981 -3.1243159 -3.1242555 -3.1238071 -3.1237862 :EIG00011: -3.1233139 -3.1233139 -3.1232663 -3.1232663 -3.1225789 :EIG00016: -3.1225356 -0.6613055 -0.5700914 -0.0390436 0.0790411 :EIG00021: 0.0954647 0.0954647 0.1522981 0.1593063 0.1593063 :EIG00026: 0.2853005 0.2877952 0.3304421 0.3455021 0.3455021 :EIG00031: 0.3794888 0.4272094 0.5278365 0.5278365 0.5880443 :EIG00036: 0.7363946 0.7983330 0.8923129 0.8923129 0.9150014 :EIG00041: 1.2863751 1.3448461 1.3573058 1.3695178 1.3755220 :EIG00046: 1.3795900 1.3795900 1.4297828 1.4672189 1.4672189 :EIG00051: 1.5864577 1.5864577 1.6774046 1.7094256 1.8899994 :EIG00056: 1.9657666 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082626 0.146906 2.00000000 :BAN00023: 23 0.101096 0.159585 2.00000000 :BAN00024: 24 0.121864 0.179509 2.00000000 :BAN00025: 25 0.157499 0.241699 2.00000000 :BAN00026: 26 0.202873 0.289136 2.00000000 :BAN00027: 27 0.223775 0.300908 2.00000000 :BAN00028: 28 0.225963 0.330442 1.99941415 :BAN00029: 29 0.269925 0.359359 1.92614452 :BAN00030: 30 0.269925 0.359359 1.85907970 :BAN00031: 31 0.307304 0.454375 0.11870785 :BAN00032: 32 0.307570 0.455583 0.09665378 :BAN00033: 33 0.393842 0.527836 0.00000000 :BAN00034: 34 0.393842 0.527836 0.00000000 :BAN00035: 35 0.588044 0.851757 0.00000000 :BAN00036: 36 0.695186 0.862265 0.00000000 :BAN00037: 37 0.771456 0.970837 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83022 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049358 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1831 0.0345 2.1281 4.3101 0.0000 1.3837 1.2352 1.2379 2.3263 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0515 0.3908 0.1034 6.1269 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.474016 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643567 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7443 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3003 -0.5912 0.0145 -0.6869 9.9819 -3.1234 0.0002 -2.7291 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: 0.1028 0.0781 2.1691 0.0996 0.0618 0.2133 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.482528 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166206398 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5419095195 = 26.1908331948 sum_i Sigma_oo(i)*n(i)/2= 81.9598174591 *n/2= 81.9108507384 :EORB -0.642222569988 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460211429 Ry :2S 001: 2S -59.384781587 Ry :2PP001: 2P* -51.086919977 Ry :2P 001: 2P -50.169503952 Ry :3S 001: 3S -6.055711728 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.807 0.000 0.000 -1422.807 :1S 002: 1S -918.028368101 Ry :2S 002: 2S -117.294049078 Ry :2PP002: 2P* -105.141646831 Ry :2P 002: 2P -102.072264983 Ry :3S 002: 3S -14.906760480 Ry :3PP002: 3P* -10.751458229 Ry :3P 002: 3P -10.319896901 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801466 0.000000 14883.074659 14888.876124 :RTO002: 2 54.278789 0.000000 39112.310308 39166.589097 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141084 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484246 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431697 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167330 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483212 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433122 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001816 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001271 :DIS : CHARGE DISTANCE ( 0.0001816 for atom 1 spin 1) 0.0001544 :BIG check (qbig,qrms,qtot) 0.605D-04 0.111D-03 0.154D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77563 DISTAN 0.552D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.300D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.249D+01 :INFO : Block 2 0.665D+00 :INFO : Block 3 0.132D+01 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 104 :INFO : Reduction 1.0053 Expected 0.0428 Next 0.0393 All 1.0052 :INFO : Bounds 0.552D-01 0.200D+00 0.254D+01 0.552D-01 :DIRM : MEMORY 8/8 RESCALE 3.830 RED 1.005 PRED 0.043 NEXT 0.039 :INFO : DMIXM and Projections 0.552D-01 0.393D-01 :DIRP : |BROYD|= 0.308D-04 |PRATT|= 0.590D-04 ANGLE= 83.8 DEGREES :DIRB : |BROYD|= 0.699D-04 |PRATT|= 0.321D-03 ANGLE= 81.9 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167348 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483205 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433121 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.614675 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.341 0.000 0.000 367.341 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.341 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.341000000 partial forces ------- FeSe.scf0 -------- --------- :ITE128:128. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31457E+00 :EFG001: EFG = 0.47020 *10**21 V / m**2 V20 TOT/SRF= 0.40720 -0.05037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23510 0.00000 0.00000 -0.23510 0.00000 0.00000 0.00000 -0.23510 0.00000 0.00000 -0.23510 0.00000 0.00000 0.00000 0.47020 0.00000 0.00000 0.47020 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.41883 *10**21 V / m**2 V20 TOT/SRF= -3.82682 0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20941 0.00000 0.00000 2.20941 0.00000 0.00000 0.00000 2.20941 0.00000 0.00000 2.20941 0.00000 0.00000 0.00000 -4.41883 0.00000 0.00000 -4.41883 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.971 0.000 0.000 1789.971 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482448E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482448E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459141E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459141E-03 :DEN : DENSITY INTEGRALS = -6223.873221 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65673 0.65106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42506 -0.65673 -0.76834 v5,v5c,v5x 0.17191 0.65106 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694371 -3.5694371 -3.5609618 -3.5609618 -3.5575779 :EIG00006: -3.5556967 -3.1243167 -3.1242562 -3.1238079 -3.1237870 :EIG00011: -3.1233144 -3.1233144 -3.1232669 -3.1232669 -3.1225794 :EIG00016: -3.1225361 -0.6613051 -0.5700910 -0.0390440 0.0790409 :EIG00021: 0.0954656 0.0954656 0.1522980 0.1593069 0.1593069 :EIG00026: 0.2853018 0.2877959 0.3304415 0.3455027 0.3455027 :EIG00031: 0.3794881 0.4272082 0.5278365 0.5278365 0.5880446 :EIG00036: 0.7363947 0.7983334 0.8923126 0.8923126 0.9150023 :EIG00041: 1.2863742 1.3448457 1.3573059 1.3695178 1.3755214 :EIG00046: 1.3795909 1.3795909 1.4297837 1.4672184 1.4672184 :EIG00051: 1.5864568 1.5864568 1.6774034 1.7094259 1.8899987 :EIG00056: 1.9657662 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082626 0.146906 2.00000000 :BAN00023: 23 0.101095 0.159585 2.00000000 :BAN00024: 24 0.121864 0.179509 2.00000000 :BAN00025: 25 0.157500 0.241699 2.00000000 :BAN00026: 26 0.202873 0.289138 2.00000000 :BAN00027: 27 0.223775 0.300908 2.00000000 :BAN00028: 28 0.225964 0.330441 1.99941789 :BAN00029: 29 0.269926 0.359360 1.92614298 :BAN00030: 30 0.269926 0.359360 1.85907711 :BAN00031: 31 0.307305 0.454375 0.11870772 :BAN00032: 32 0.307570 0.455583 0.09665430 :BAN00033: 33 0.393842 0.527836 0.00000000 :BAN00034: 34 0.393842 0.527836 0.00000000 :BAN00035: 35 0.588045 0.851757 0.00000000 :BAN00036: 36 0.695186 0.862265 0.00000000 :BAN00037: 37 0.771456 0.970837 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83022 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049353 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1831 0.0345 2.1281 4.3101 0.0000 1.3837 1.2352 1.2379 2.3263 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0515 0.3908 0.1034 6.1269 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.474618 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643570 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7443 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3003 -0.5912 0.0145 -0.6869 9.9819 -3.1234 0.0002 -2.7291 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: 0.1028 0.0781 2.1691 0.0996 0.0618 0.2133 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.482630 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166208642 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5419095195 = 26.1908331948 sum_i Sigma_oo(i)*n(i)/2= 81.9598174591 *n/2= 81.9108507384 :EORB -0.642222569988 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460214134 Ry :2S 001: 2S -59.384783138 Ry :2PP001: 2P* -51.086921693 Ry :2P 001: 2P -50.169505654 Ry :3S 001: 3S -6.055711761 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.709 0.000 0.000 -1422.709 :1S 002: 1S -918.028368978 Ry :2S 002: 2S -117.294049942 Ry :2PP002: 2P* -105.141647701 Ry :2P 002: 2P -102.072265852 Ry :3S 002: 3S -14.906761150 Ry :3PP002: 3P* -10.751458895 Ry :3P 002: 3P -10.319897560 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801454 0.000000 14883.074711 14888.876164 :RTO002: 2 54.278777 0.000000 39112.310235 39166.589012 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141118 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484202 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431724 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167348 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483205 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433121 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001756 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001249 :DIS : CHARGE DISTANCE ( 0.0001756 for atom 1 spin 1) 0.0001503 :BIG check (qbig,qrms,qtot) 0.585D-04 0.108D-03 0.150D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77563 DISTAN 0.550D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.298D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.253D+01 :INFO : Block 2 0.649D+00 :INFO : Block 3 0.146D+01 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 105 :INFO : Reduction 0.9943 Expected 0.0393 Next 0.0414 All 0.9924 :INFO : Bounds 0.557D-01 0.200D+00 0.242D+01 0.557D-01 :DIRM : MEMORY 8/8 RESCALE 3.938 RED 0.994 PRED 0.039 NEXT 0.041 :INFO : DMIXM and Projections 0.557D-01 0.414D-01 :DIRP : |BROYD|= 0.144D-04 |PRATT|= 0.609D-04 ANGLE= 87.8 DEGREES :DIRB : |BROYD|= 0.249D-04 |PRATT|= 0.321D-03 ANGLE= 54.2 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167358 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483202 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433119 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.614674 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.262 0.000 0.000 367.262 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.262 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.262000000 partial forces ------- FeSe.scf0 -------- --------- :ITE129:129. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31457E+00 :EFG001: EFG = 0.46980 *10**21 V / m**2 V20 TOT/SRF= 0.40686 -0.05037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23490 0.00000 0.00000 -0.23490 0.00000 0.00000 0.00000 -0.23490 0.00000 0.00000 -0.23490 0.00000 0.00000 0.00000 0.46980 0.00000 0.00000 0.46980 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.41885 *10**21 V / m**2 V20 TOT/SRF= -3.82684 0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20943 0.00000 0.00000 2.20943 0.00000 0.00000 0.00000 2.20943 0.00000 0.00000 2.20943 0.00000 0.00000 0.00000 -4.41885 0.00000 0.00000 -4.41885 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.027 0.000 0.000 1790.027 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482440E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482440E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459137E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459137E-03 :DEN : DENSITY INTEGRALS = -6223.873167 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65673 0.65106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42506 -0.65673 -0.76834 v5,v5c,v5x 0.17191 0.65106 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694382 -3.5694382 -3.5609629 -3.5609629 -3.5575779 :EIG00006: -3.5556968 -3.1243172 -3.1242567 -3.1238084 -3.1237875 :EIG00011: -3.1233149 -3.1233149 -3.1232673 -3.1232673 -3.1225798 :EIG00016: -3.1225366 -0.6613056 -0.5700915 -0.0390441 0.0790401 :EIG00021: 0.0954651 0.0954651 0.1522968 0.1593065 0.1593065 :EIG00026: 0.2853014 0.2877957 0.3304403 0.3455023 0.3455023 :EIG00031: 0.3794869 0.4272081 0.5278361 0.5278361 0.5880440 :EIG00036: 0.7363938 0.7983333 0.8923123 0.8923123 0.9150021 :EIG00041: 1.2863742 1.3448459 1.3573058 1.3695176 1.3755213 :EIG00046: 1.3795903 1.3795903 1.4297834 1.4672183 1.4672183 :EIG00051: 1.5864567 1.5864567 1.6774022 1.7094255 1.8899976 :EIG00056: 1.9657660 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082626 0.146905 2.00000000 :BAN00023: 23 0.101095 0.159584 2.00000000 :BAN00024: 24 0.121864 0.179509 2.00000000 :BAN00025: 25 0.157499 0.241698 2.00000000 :BAN00026: 26 0.202873 0.289137 2.00000000 :BAN00027: 27 0.223774 0.300908 2.00000000 :BAN00028: 28 0.225963 0.330440 1.99942052 :BAN00029: 29 0.269925 0.359359 1.92614186 :BAN00030: 30 0.269925 0.359359 1.85907676 :BAN00031: 31 0.307305 0.454374 0.11870687 :BAN00032: 32 0.307570 0.455582 0.09665398 :BAN00033: 33 0.393841 0.527836 0.00000000 :BAN00034: 34 0.393841 0.527836 0.00000000 :BAN00035: 35 0.588044 0.851757 0.00000000 :BAN00036: 36 0.695185 0.862265 0.00000000 :BAN00037: 37 0.771456 0.970837 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83022 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049356 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1831 0.0345 2.1281 4.3101 0.0000 1.3837 1.2352 1.2379 2.3263 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0515 0.3908 0.1034 6.1269 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.474914 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643569 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7443 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3003 -0.5912 0.0145 -0.6869 9.9819 -3.1234 0.0002 -2.7291 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: 0.1028 0.0781 2.1691 0.0996 0.0618 0.2133 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.482601 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166242916 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5419095195 = 26.1908331948 sum_i Sigma_oo(i)*n(i)/2= 81.9598174591 *n/2= 81.9108507384 :EORB -0.642222569988 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460213668 Ry :2S 001: 2S -59.384783393 Ry :2PP001: 2P* -51.086921854 Ry :2P 001: 2P -50.169505823 Ry :3S 001: 3S -6.055712531 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.741 0.000 0.000 -1422.741 :1S 002: 1S -918.028369431 Ry :2S 002: 2S -117.294050361 Ry :2PP002: 2P* -105.141648123 Ry :2P 002: 2P -102.072266274 Ry :3S 002: 3S -14.906761622 Ry :3PP002: 3P* -10.751459365 Ry :3P 002: 3P -10.319898031 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801457 0.000000 14883.074763 14888.876220 :RTO002: 2 54.278790 0.000000 39112.310220 39166.589010 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141078 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484231 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431715 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167358 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483202 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433119 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001758 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001257 :DIS : CHARGE DISTANCE ( 0.0001758 for atom 1 spin 1) 0.0001508 :BIG check (qbig,qrms,qtot) 0.586D-04 0.108D-03 0.151D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77563 DISTAN 0.549D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.297D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.286D+01 :INFO : Block 2 0.637D+00 :INFO : Block 3 0.155D+01 :INFO : Dynamic rescale 0.452D+01 :INFO : Number of Memory Steps 8 Skipping 106 :INFO : Reduction 0.9970 Expected 0.0414 Next 0.5108 All 0.9957 :INFO : Bounds 0.559D-01 0.200D+00 0.196D+00 0.559D-01 :DIRM : MEMORY 8/8 RESCALE 4.517 RED 0.997 PRED 0.041 NEXT 0.511 :INFO : DMIXM and Projections 0.559D-01 0.511D+00 :DIRP : |BROYD|= 0.155D-02 |PRATT|= 0.700D-04 ANGLE= 71.3 DEGREES :DIRB : |BROYD|= 0.292D-02 |PRATT|= 0.323D-03 ANGLE= 42.3 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168668 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483606 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432060 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.614675 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.286 0.000 0.000 367.286 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.286 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.286000000 partial forces ------- FeSe.scf0 -------- --------- :ITE130:130. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31456E+00 :EFG001: EFG = 0.43892 *10**21 V / m**2 V20 TOT/SRF= 0.38012 -0.05049 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21946 0.00000 0.00000 -0.21946 0.00000 0.00000 0.00000 -0.21946 0.00000 0.00000 -0.21946 0.00000 0.00000 0.00000 0.43892 0.00000 0.00000 0.43892 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 Se VCOUL-ZERO = 0.12968E+00 :EFG002: EFG = -4.44084 *10**21 V / m**2 V20 TOT/SRF= -3.84588 0.00951 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22042 0.00000 0.00000 2.22042 0.00000 0.00000 0.00000 2.22042 0.00000 0.00000 2.22042 0.00000 0.00000 0.00000 -4.44084 0.00000 0.00000 -4.44084 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1793.119 0.000 0.000 1793.119 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5481416E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5481416E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460018E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460018E-03 :DEN : DENSITY INTEGRALS = -6223.866382 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65682 0.65105 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42513 -0.65682 -0.76831 v5,v5c,v5x 0.17195 0.65105 -0.47910 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07541 0.75320 -0.67779 v5,v5c,v5x 0.07541 0.75320 -0.67779 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695346 -3.5695346 -3.5610597 -3.5610597 -3.5575302 :EIG00006: -3.5556489 -3.1243859 -3.1243254 -3.1238772 -3.1238563 :EIG00011: -3.1233813 -3.1233813 -3.1233337 -3.1233337 -3.1226457 :EIG00016: -3.1226024 -0.6613569 -0.5701492 -0.0390737 0.0789680 :EIG00021: 0.0954427 0.0954427 0.1522047 0.1592713 0.1592713 :EIG00026: 0.2853184 0.2878068 0.3303341 0.3454905 0.3454905 :EIG00031: 0.3793807 0.4271688 0.5278078 0.5278078 0.5879945 :EIG00036: 0.7363144 0.7983378 0.8922789 0.8922789 0.9150120 :EIG00041: 1.2863563 1.3448500 1.3572797 1.3695010 1.3755013 :EIG00046: 1.3795628 1.3795628 1.4297728 1.4671925 1.4671925 :EIG00051: 1.5864276 1.5864276 1.6772907 1.7093965 1.8898930 :EIG00056: 1.9657349 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082604 0.146856 2.00000000 :BAN00023: 23 0.101031 0.159495 2.00000000 :BAN00024: 24 0.121822 0.179473 2.00000000 :BAN00025: 25 0.157464 0.241633 2.00000000 :BAN00026: 26 0.202845 0.289154 2.00000000 :BAN00027: 27 0.223715 0.300913 2.00000000 :BAN00028: 28 0.225949 0.330334 1.99969566 :BAN00029: 29 0.269908 0.359344 1.92601765 :BAN00030: 30 0.269908 0.359344 1.85898253 :BAN00031: 31 0.307294 0.454337 0.11864645 :BAN00032: 32 0.307560 0.455546 0.09665772 :BAN00033: 33 0.393799 0.527808 0.00000000 :BAN00034: 34 0.393799 0.527808 0.00000000 :BAN00035: 35 0.587994 0.851728 0.00000000 :BAN00036: 36 0.695143 0.862231 0.00000000 :BAN00037: 37 0.771434 0.970800 0.00000000 Energy to separate low and high energystates: -0.08907 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83018 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049356 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1831 0.0345 2.1281 4.3101 0.0000 1.3834 1.2357 1.2382 2.3258 0.0000 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: 0.0621 -0.6221 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3908 0.1033 6.1270 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.517127 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643669 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0436 0.0108 0.7443 1.4394 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5913 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7296 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: 0.1028 0.0780 2.1691 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.482284 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169279570 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5419095195 = 26.1908331948 sum_i Sigma_oo(i)*n(i)/2= 81.9598174591 *n/2= 81.9108507384 :EORB -0.642222569988 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460314867 Ry :2S 001: 2S -59.384862600 Ry :2PP001: 2P* -51.087003993 Ry :2P 001: 2P -50.169587692 Ry :3S 001: 3S -6.055762923 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.702 0.000 0.000 -1424.702 :1S 002: 1S -918.028410235 Ry :2S 002: 2S -117.294086795 Ry :2PP002: 2P* -105.141684161 Ry :2P 002: 2P -102.072302371 Ry :3S 002: 3S -14.906829790 Ry :3PP002: 3P* -10.751527493 Ry :3P 002: 3P -10.319966756 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801233 0.000000 14883.078084 14888.879317 :RTO002: 2 54.280366 0.000000 39112.305412 39166.585778 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139076 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484229 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432717 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168668 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483606 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432060 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000571 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000794 :DIS : CHARGE DISTANCE ( 0.0000794 for atom 2 spin 1) 0.0000682 :BIG check (qbig,qrms,qtot) 0.265D-04 0.489D-04 0.682D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77595 DISTAN 0.637D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.136D-02 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.267D+01 :INFO : Block 2 0.645D+00 :INFO : Block 3 0.149D+01 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 107 :INFO : Reduction 0.8819 Expected 0.5108 Next 0.9698 All 0.5049 :INFO : Bounds 0.111D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.175 RED 0.882 PRED 0.511 NEXT 0.970 :INFO : DMIXM and Projections 0.103D+00 0.970D+00 :DIRP : |BROYD|= 0.132D-03 |PRATT|= 0.139D-03 ANGLE= 52.4 DEGREES :DIRB : |BROYD|= 0.396D-03 |PRATT|= 0.300D-03 ANGLE= 30.8 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168450 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483628 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432147 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.614670 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 368.417 0.000 0.000 368.417 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 368.417 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 368.417000000 partial forces ------- FeSe.scf0 -------- --------- :ITE131:131. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31457E+00 :EFG001: EFG = 0.43663 *10**21 V / m**2 V20 TOT/SRF= 0.37813 -0.05048 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21831 0.00000 0.00000 -0.21831 0.00000 0.00000 0.00000 -0.21831 0.00000 0.00000 -0.21831 0.00000 0.00000 0.00000 0.43663 0.00000 0.00000 0.43663 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 Se VCOUL-ZERO = 0.12968E+00 :EFG002: EFG = -4.44439 *10**21 V / m**2 V20 TOT/SRF= -3.84896 0.00949 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22220 0.00000 0.00000 2.22220 0.00000 0.00000 0.00000 2.22220 0.00000 0.00000 2.22220 0.00000 0.00000 0.00000 -4.44439 0.00000 0.00000 -4.44439 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1792.430 0.000 0.000 1792.430 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5481870E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5481870E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459624E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459624E-03 :DEN : DENSITY INTEGRALS = -6223.867344 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65681 0.65104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42512 -0.65681 -0.76830 v5,v5c,v5x 0.17194 0.65104 -0.47910 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07541 0.75320 -0.67778 v5,v5c,v5x 0.07541 0.75320 -0.67778 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695233 -3.5695233 -3.5610484 -3.5610484 -3.5575102 :EIG00006: -3.5556289 -3.1243851 -3.1243246 -3.1238764 -3.1238555 :EIG00011: -3.1233788 -3.1233788 -3.1233312 -3.1233312 -3.1226427 :EIG00016: -3.1225994 -0.6613522 -0.5701444 -0.0390691 0.0789758 :EIG00021: 0.0954525 0.0954525 0.1522149 0.1592774 0.1592774 :EIG00026: 0.2853320 0.2878178 0.3303443 0.3455024 0.3455024 :EIG00031: 0.3793907 0.4271690 0.5278140 0.5278140 0.5879987 :EIG00036: 0.7363215 0.7983420 0.8922817 0.8922817 0.9150137 :EIG00041: 1.2863563 1.3448485 1.3572826 1.3695012 1.3755013 :EIG00046: 1.3795692 1.3795692 1.4297753 1.4671919 1.4671919 :EIG00051: 1.5864273 1.5864273 1.6772918 1.7094007 1.8898964 :EIG00056: 1.9657377 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082612 0.146861 2.00000000 :BAN00023: 23 0.101037 0.159505 2.00000000 :BAN00024: 24 0.121831 0.179481 2.00000000 :BAN00025: 25 0.157470 0.241645 2.00000000 :BAN00026: 26 0.202856 0.289168 2.00000000 :BAN00027: 27 0.223725 0.300921 2.00000000 :BAN00028: 28 0.225961 0.330344 1.99969760 :BAN00029: 29 0.269921 0.359356 1.92601672 :BAN00030: 30 0.269921 0.359356 1.85896772 :BAN00031: 31 0.307310 0.454344 0.11865254 :BAN00032: 32 0.307575 0.455553 0.09666542 :BAN00033: 33 0.393810 0.527814 0.00000000 :BAN00034: 34 0.393810 0.527814 0.00000000 :BAN00035: 35 0.587999 0.851734 0.00000000 :BAN00036: 36 0.695147 0.862231 0.00000000 :BAN00037: 37 0.771434 0.970803 0.00000000 Energy to separate low and high energystates: -0.08907 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83019 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050107 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1840 0.0345 2.1280 4.3101 0.0000 1.3837 1.2375 1.2385 2.3243 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1031 6.1278 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.593964 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643040 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183010.0437 0.0108 0.7440 1.4390 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5913 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7296 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: 0.1028 0.0780 2.1685 0.0995 0.0618 0.2130 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.463620 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170611834 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.565755607 = 26.1935873499 sum_i Sigma_oo(i)*n(i)/2= 81.9761788926 *n/2= 82.0149771695 :EORB -0.654023563872 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460283863 Ry :2S 001: 2S -59.384840463 Ry :2PP001: 2P* -51.086980721 Ry :2P 001: 2P -50.169564523 Ry :3S 001: 3S -6.055748566 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.314 0.000 0.000 -1424.314 :1S 002: 1S -918.028412732 Ry :2S 002: 2S -117.294088551 Ry :2PP002: 2P* -105.141686121 Ry :2P 002: 2P -102.072304302 Ry :3S 002: 3S -14.906827874 Ry :3PP002: 3P* -10.751525581 Ry :3P 002: 3P -10.319964777 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800911 0.000000 14883.078127 14888.879039 :RTO002: 2 54.279770 0.000000 39112.305562 39166.585332 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136637 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0491736 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6426430 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168450 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483628 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432147 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006051 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005257 :DIS : CHARGE DISTANCE ( 0.0006051 for atom 1 spin 1) 0.0005654 :BIG check (qbig,qrms,qtot) 0.202D-03 0.401D-03 0.565D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77596 DISTAN 0.109D-02 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.382D-02 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Block 1 0.263D+01 :INFO : Block 2 0.657D+00 :INFO : Block 3 0.136D+01 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 108 :INFO : Reduction 2.3313 Expected 0.9698 Next 0.3382 All 2.6272 :INFO : Bounds 0.516D-01 0.200D+00 0.296D+00 0.516D-01 :DIRM : MEMORY 8/8 RESCALE 4.072 RED 2.331 PRED 0.970 NEXT 0.338 :INFO : DMIXM and Projections 0.516D-01 0.338D+00 :DIRP : |BROYD|= 0.148D-03 |PRATT|= 0.116D-03 ANGLE= 66.7 DEGREES :DIRB : |BROYD|= 0.336D-03 |PRATT|= 0.392D-03 ANGLE= 54.8 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168442 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483717 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432062 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628226 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 368.116 0.000 0.000 368.116 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 368.116 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 368.116000000 partial forces ------- FeSe.scf0 -------- --------- :ITE132:132. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31457E+00 :EFG001: EFG = 0.43946 *10**21 V / m**2 V20 TOT/SRF= 0.38058 -0.05047 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21973 0.00000 0.00000 -0.21973 0.00000 0.00000 0.00000 -0.21973 0.00000 0.00000 -0.21973 0.00000 0.00000 0.00000 0.43946 0.00000 0.00000 0.43946 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 Se VCOUL-ZERO = 0.12968E+00 :EFG002: EFG = -4.44050 *10**21 V / m**2 V20 TOT/SRF= -3.84559 0.00950 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22025 0.00000 0.00000 2.22025 0.00000 0.00000 0.00000 2.22025 0.00000 0.00000 2.22025 0.00000 0.00000 0.00000 -4.44050 0.00000 0.00000 -4.44050 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1792.638 0.000 0.000 1792.638 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5481664E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5481664E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459915E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459915E-03 :DEN : DENSITY INTEGRALS = -6223.867302 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65680 0.65105 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42511 -0.65680 -0.76831 v5,v5c,v5x 0.17194 0.65105 -0.47910 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07541 0.75320 -0.67779 v5,v5c,v5x 0.07541 0.75320 -0.67779 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695146 -3.5695146 -3.5610396 -3.5610396 -3.5575140 :EIG00006: -3.5556327 -3.1243868 -3.1243264 -3.1238781 -3.1238572 :EIG00011: -3.1233819 -3.1233819 -3.1233343 -3.1233343 -3.1226462 :EIG00016: -3.1226029 -0.6613532 -0.5701457 -0.0390685 0.0789803 :EIG00021: 0.0954525 0.0954525 0.1522230 0.1592773 0.1592773 :EIG00026: 0.2853311 0.2878172 0.3303537 0.3455032 0.3455032 :EIG00031: 0.3794006 0.4271713 0.5278146 0.5278146 0.5880002 :EIG00036: 0.7363261 0.7983416 0.8922835 0.8922835 0.9150126 :EIG00041: 1.2863573 1.3448488 1.3572812 1.3695015 1.3755037 :EIG00046: 1.3795703 1.3795703 1.4297738 1.4671931 1.4671931 :EIG00051: 1.5864289 1.5864289 1.6773023 1.7094018 1.8899033 :EIG00056: 1.9657398 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082612 0.146862 2.00000000 :BAN00023: 23 0.101041 0.159513 2.00000000 :BAN00024: 24 0.121832 0.179481 2.00000000 :BAN00025: 25 0.157470 0.241651 2.00000000 :BAN00026: 26 0.202859 0.289167 2.00000000 :BAN00027: 27 0.223730 0.300922 2.00000000 :BAN00028: 28 0.225962 0.330354 1.99967580 :BAN00029: 29 0.269923 0.359357 1.92602795 :BAN00030: 30 0.269923 0.359357 1.85897335 :BAN00031: 31 0.307311 0.454346 0.11865735 :BAN00032: 32 0.307576 0.455554 0.09666555 :BAN00033: 33 0.393814 0.527815 0.00000000 :BAN00034: 34 0.393814 0.527815 0.00000000 :BAN00035: 35 0.588000 0.851733 0.00000000 :BAN00036: 36 0.695151 0.862234 0.00000000 :BAN00037: 37 0.771436 0.970806 0.00000000 Energy to separate low and high energystates: -0.08907 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83019 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050091 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1840 0.0345 2.1280 4.3101 0.0000 1.3837 1.2374 1.2385 2.3243 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1031 6.1278 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.590264 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643051 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183010.0437 0.0108 0.7440 1.4390 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5913 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7295 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: 0.1028 0.0780 2.1685 0.0995 0.0618 0.2130 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.463923 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170564962 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.565755607 = 26.1935873499 sum_i Sigma_oo(i)*n(i)/2= 81.9761788926 *n/2= 82.0149771695 :EORB -0.654023563872 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460287826 Ry :2S 001: 2S -59.384839333 Ry :2PP001: 2P* -51.086980237 Ry :2P 001: 2P -50.169563980 Ry :3S 001: 3S -6.055743816 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.417 0.000 0.000 -1424.417 :1S 002: 1S -918.028415408 Ry :2S 002: 2S -117.294091466 Ry :2PP002: 2P* -105.141689003 Ry :2P 002: 2P -102.072307189 Ry :3S 002: 3S -14.906830562 Ry :3PP002: 3P* -10.751528261 Ry :3P 002: 3P -10.319967448 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800906 0.000000 14883.077654 14888.878560 :RTO002: 2 54.279824 0.000000 39112.306037 39166.585861 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136749 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0491574 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6426536 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168442 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483717 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432062 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005921 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005076 :DIS : CHARGE DISTANCE ( 0.0005921 for atom 1 spin 1) 0.0005499 :BIG check (qbig,qrms,qtot) 0.197D-03 0.390D-03 0.550D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77591 DISTAN 0.106D-02 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.363D-02 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Block 1 0.259D+01 :INFO : Block 2 0.670D+00 :INFO : Block 3 0.126D+01 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 109 :INFO : Reduction 0.9590 Expected 0.3382 Next 0.3496 All 0.9525 :INFO : Bounds 0.541D-01 0.200D+00 0.286D+00 0.541D-01 :DIRM : MEMORY 8/8 RESCALE 3.968 RED 0.959 PRED 0.338 NEXT 0.350 :INFO : DMIXM and Projections 0.541D-01 0.350D+00 :DIRP : |BROYD|= 0.175D-03 |PRATT|= 0.115D-03 ANGLE= 106.5 DEGREES :DIRB : |BROYD|= 0.400D-03 |PRATT|= 0.391D-03 ANGLE= 124.4 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168365 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483538 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432279 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628223 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 368.221 0.000 0.000 368.221 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 368.221 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 368.221000000 partial forces ------- FeSe.scf0 -------- --------- :ITE133:133. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31457E+00 :EFG001: EFG = 0.43754 *10**21 V / m**2 V20 TOT/SRF= 0.37892 -0.05047 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21877 0.00000 0.00000 -0.21877 0.00000 0.00000 0.00000 -0.21877 0.00000 0.00000 -0.21877 0.00000 0.00000 0.00000 0.43754 0.00000 0.00000 0.43754 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.44450 *10**21 V / m**2 V20 TOT/SRF= -3.84905 0.00948 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22225 0.00000 0.00000 2.22225 0.00000 0.00000 0.00000 2.22225 0.00000 0.00000 2.22225 0.00000 0.00000 0.00000 -4.44450 0.00000 0.00000 -4.44450 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1792.150 0.000 0.000 1792.150 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482051E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482051E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459404E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459404E-03 :DEN : DENSITY INTEGRALS = -6223.867839 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65681 0.65104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42512 -0.65681 -0.76830 v5,v5c,v5x 0.17194 0.65104 -0.47910 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07541 0.75320 -0.67778 v5,v5c,v5x 0.07541 0.75320 -0.67778 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695214 -3.5695214 -3.5610465 -3.5610465 -3.5575135 :EIG00006: -3.5556322 -3.1243789 -3.1243184 -3.1238702 -3.1238493 :EIG00011: -3.1233721 -3.1233721 -3.1233245 -3.1233245 -3.1226358 :EIG00016: -3.1225925 -0.6613479 -0.5701394 -0.0390672 0.0789784 :EIG00021: 0.0954534 0.0954534 0.1522168 0.1592797 0.1592797 :EIG00026: 0.2853298 0.2878162 0.3303466 0.3455018 0.3455018 :EIG00031: 0.3793927 0.4271713 0.5278155 0.5278155 0.5880013 :EIG00036: 0.7363246 0.7983414 0.8922832 0.8922832 0.9150132 :EIG00041: 1.2863575 1.3448482 1.3572853 1.3695024 1.3755016 :EIG00046: 1.3795701 1.3795701 1.4297765 1.4671934 1.4671934 :EIG00051: 1.5864291 1.5864291 1.6772947 1.7094020 1.8899007 :EIG00056: 1.9657389 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082613 0.146864 2.00000000 :BAN00023: 23 0.101040 0.159507 2.00000000 :BAN00024: 24 0.121832 0.179483 2.00000000 :BAN00025: 25 0.157472 0.241646 2.00000000 :BAN00026: 26 0.202856 0.289166 2.00000000 :BAN00027: 27 0.223726 0.300920 2.00000000 :BAN00028: 28 0.225960 0.330347 1.99969052 :BAN00029: 29 0.269921 0.359356 1.92601997 :BAN00030: 30 0.269921 0.359356 1.85897257 :BAN00031: 31 0.307308 0.454345 0.11865322 :BAN00032: 32 0.307574 0.455554 0.09666372 :BAN00033: 33 0.393810 0.527816 0.00000000 :BAN00034: 34 0.393810 0.527816 0.00000000 :BAN00035: 35 0.588001 0.851736 0.00000000 :BAN00036: 36 0.695149 0.862232 0.00000000 :BAN00037: 37 0.771435 0.970805 0.00000000 Energy to separate low and high energystates: -0.08907 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83019 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050123 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1840 0.0345 2.1280 4.3101 0.0000 1.3837 1.2375 1.2385 2.3243 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1031 6.1278 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.592402 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643023 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183010.0437 0.0108 0.7440 1.4390 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7295 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: 0.1028 0.0780 2.1685 0.0995 0.0618 0.2130 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.463364 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170435768 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.565755607 = 26.1935873499 sum_i Sigma_oo(i)*n(i)/2= 81.9761788926 *n/2= 82.0149771695 :EORB -0.654023563872 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460273680 Ry :2S 001: 2S -59.384835334 Ry :2PP001: 2P* -51.086974933 Ry :2P 001: 2P -50.169558795 Ry :3S 001: 3S -6.055748321 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.146 0.000 0.000 -1424.146 :1S 002: 1S -918.028408673 Ry :2S 002: 2S -117.294084692 Ry :2PP002: 2P* -105.141682322 Ry :2P 002: 2P -102.072300495 Ry :3S 002: 3S -14.906821244 Ry :3PP002: 3P* -10.751518954 Ry :3P 002: 3P -10.319958099 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800940 0.000000 14883.078131 14888.879070 :RTO002: 2 54.279626 0.000000 39112.305714 39166.585340 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136663 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0491896 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6426257 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168365 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483538 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432279 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006241 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005528 :DIS : CHARGE DISTANCE ( 0.0006241 for atom 1 spin 1) 0.0005884 :BIG check (qbig,qrms,qtot) 0.208D-03 0.417D-03 0.588D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77595 DISTAN 0.112D-02 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.388D-02 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Block 1 0.256D+01 :INFO : Block 2 0.683D+00 :INFO : Block 3 0.119D+01 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 110 :INFO : Reduction 1.0622 Expected 0.3496 Next 0.2834 All 1.0677 :INFO : Bounds 0.507D-01 0.200D+00 0.353D+00 0.507D-01 :DIRM : MEMORY 8/8 RESCALE 3.876 RED 1.062 PRED 0.350 NEXT 0.283 :INFO : DMIXM and Projections 0.507D-01 0.283D+00 :DIRP : |BROYD|= 0.206D-03 |PRATT|= 0.111D-03 ANGLE= 78.6 DEGREES :DIRB : |BROYD|= 0.316D-03 |PRATT|= 0.390D-03 ANGLE= 90.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167989 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483600 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432406 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628230 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 368.004 0.000 0.000 368.004 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 368.004 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 368.004000000 partial forces ------- FeSe.scf0 -------- --------- :ITE134:134. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.44059 *10**21 V / m**2 V20 TOT/SRF= 0.38156 -0.05046 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22029 0.00000 0.00000 -0.22029 0.00000 0.00000 0.00000 -0.22029 0.00000 0.00000 -0.22029 0.00000 0.00000 0.00000 0.44059 0.00000 0.00000 0.44059 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.44784 *10**21 V / m**2 V20 TOT/SRF= -3.85194 0.00946 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22392 0.00000 0.00000 2.22392 0.00000 0.00000 0.00000 2.22392 0.00000 0.00000 2.22392 0.00000 0.00000 0.00000 -4.44784 0.00000 0.00000 -4.44784 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.477 0.000 0.000 1790.477 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482552E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482552E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459095E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459095E-03 :DEN : DENSITY INTEGRALS = -6223.869580 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65679 0.65100 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42509 -0.65679 -0.76830 v5,v5c,v5x 0.17191 0.65100 -0.47910 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07541 0.75319 -0.67778 v5,v5c,v5x 0.07541 0.75319 -0.67778 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695013 -3.5695013 -3.5610264 -3.5610264 -3.5574973 :EIG00006: -3.5556160 -3.1243649 -3.1243044 -3.1238562 -3.1238354 :EIG00011: -3.1233568 -3.1233568 -3.1233092 -3.1233092 -3.1226200 :EIG00016: -3.1225768 -0.6613355 -0.5701266 -0.0390609 0.0789949 :EIG00021: 0.0954699 0.0954699 0.1522396 0.1592927 0.1592927 :EIG00026: 0.2853456 0.2878272 0.3303686 0.3455170 0.3455170 :EIG00031: 0.3794139 0.4271705 0.5278241 0.5278241 0.5880139 :EIG00036: 0.7363424 0.7983468 0.8922896 0.8922896 0.9150179 :EIG00041: 1.2863548 1.3448436 1.3572898 1.3695038 1.3755018 :EIG00046: 1.3795850 1.3795850 1.4297844 1.4671936 1.4671936 :EIG00051: 1.5864276 1.5864276 1.6773086 1.7094119 1.8899164 :EIG00056: 1.9657429 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082628 0.146877 2.00000000 :BAN00023: 23 0.101053 0.159529 2.00000000 :BAN00024: 24 0.121850 0.179499 2.00000000 :BAN00025: 25 0.157485 0.241666 2.00000000 :BAN00026: 26 0.202873 0.289182 2.00000000 :BAN00027: 27 0.223746 0.300928 2.00000000 :BAN00028: 28 0.225979 0.330369 1.99966949 :BAN00029: 29 0.269939 0.359372 1.92602937 :BAN00030: 30 0.269939 0.359372 1.85895857 :BAN00031: 31 0.307327 0.454355 0.11866704 :BAN00032: 32 0.307593 0.455563 0.09667239 :BAN00033: 33 0.393826 0.527824 0.00000000 :BAN00034: 34 0.393826 0.527824 0.00000000 :BAN00035: 35 0.588014 0.851748 0.00000000 :BAN00036: 36 0.695157 0.862235 0.00000000 :BAN00037: 37 0.771436 0.970812 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83020 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42127 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050033 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1839 0.0345 2.1280 4.3101 0.0000 1.3837 1.2374 1.2385 2.3243 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1031 6.1278 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.591521 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643055 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183110.0437 0.0108 0.7440 1.4390 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7295 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: 0.1028 0.0780 2.1685 0.0995 0.0618 0.2131 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.464246 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169508008 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.565755607 = 26.1935873499 sum_i Sigma_oo(i)*n(i)/2= 81.9761788926 *n/2= 82.0149771695 :EORB -0.654023563872 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460270735 Ry :2S 001: 2S -59.384826431 Ry :2PP001: 2P* -51.086966926 Ry :2P 001: 2P -50.169550706 Ry :3S 001: 3S -6.055729945 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.203 0.000 0.000 -1423.203 :1S 002: 1S -918.028389610 Ry :2S 002: 2S -117.294066277 Ry :2PP002: 2P* -105.141663766 Ry :2P 002: 2P -102.072281960 Ry :3S 002: 3S -14.906805988 Ry :3PP002: 3P* -10.751503771 Ry :3P 002: 3P -10.319943009 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800822 0.000000 14883.077711 14888.878533 :RTO002: 2 54.279223 0.000000 39112.305630 39166.584853 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6137811 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0490999 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6426580 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167989 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483600 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432406 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005619 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005297 :DIS : CHARGE DISTANCE ( 0.0005619 for atom 1 spin 1) 0.0005458 :BIG check (qbig,qrms,qtot) 0.187D-03 0.386D-03 0.546D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77592 DISTAN 0.107D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.369D-02 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Block 1 0.253D+01 :INFO : Block 2 0.697D+00 :INFO : Block 3 0.113D+01 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 111 :INFO : Reduction 0.9551 Expected 0.2834 Next 0.2955 All 0.9502 :INFO : Bounds 0.534D-01 0.200D+00 0.338D+00 0.534D-01 :DIRM : MEMORY 8/8 RESCALE 3.788 RED 0.955 PRED 0.283 NEXT 0.296 :INFO : DMIXM and Projections 0.534D-01 0.296D+00 :DIRP : |BROYD|= 0.127D-03 |PRATT|= 0.109D-03 ANGLE= 59.2 DEGREES :DIRB : |BROYD|= 0.307D-03 |PRATT|= 0.389D-03 ANGLE= 53.8 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167855 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483730 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432342 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628211 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.274 0.000 0.000 367.274 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.274 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.274000000 partial forces ------- FeSe.scf0 -------- --------- :ITE135:135. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31461E+00 :EFG001: EFG = 0.44472 *10**21 V / m**2 V20 TOT/SRF= 0.38514 -0.05045 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22236 0.00000 0.00000 -0.22236 0.00000 0.00000 0.00000 -0.22236 0.00000 0.00000 -0.22236 0.00000 0.00000 0.00000 0.44472 0.00000 0.00000 0.44472 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.44797 *10**21 V / m**2 V20 TOT/SRF= -3.85205 0.00947 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22398 0.00000 0.00000 2.22398 0.00000 0.00000 0.00000 2.22398 0.00000 0.00000 2.22398 0.00000 0.00000 0.00000 -4.44797 0.00000 0.00000 -4.44797 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.838 0.000 0.000 1789.838 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482758E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482758E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459284E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459284E-03 :DEN : DENSITY INTEGRALS = -6223.869952 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65677 0.65099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42508 -0.65677 -0.76831 v5,v5c,v5x 0.17189 0.65099 -0.47910 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07541 0.75319 -0.67778 v5,v5c,v5x 0.07541 0.75319 -0.67778 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694901 -3.5694901 -3.5610152 -3.5610152 -3.5574953 :EIG00006: -3.5556141 -3.1243604 -3.1242999 -3.1238518 -3.1238309 :EIG00011: -3.1233526 -3.1233526 -3.1233050 -3.1233050 -3.1226159 :EIG00016: -3.1225726 -0.6613313 -0.5701226 -0.0390587 0.0790042 :EIG00021: 0.0954768 0.0954768 0.1522538 0.1592980 0.1592980 :EIG00026: 0.2853509 0.2878301 0.3303823 0.3455229 0.3455229 :EIG00031: 0.3794272 0.4271698 0.5278264 0.5278264 0.5880208 :EIG00036: 0.7363527 0.7983485 0.8922933 0.8922933 0.9150199 :EIG00041: 1.2863526 1.3448408 1.3572897 1.3695038 1.3755030 :EIG00046: 1.3795936 1.3795936 1.4297876 1.4671934 1.4671934 :EIG00051: 1.5864263 1.5864263 1.6773225 1.7094173 1.8899282 :EIG00056: 1.9657446 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082634 0.146883 2.00000000 :BAN00023: 23 0.101060 0.159543 2.00000000 :BAN00024: 24 0.121858 0.179506 2.00000000 :BAN00025: 25 0.157490 0.241678 2.00000000 :BAN00026: 26 0.202881 0.289188 2.00000000 :BAN00027: 27 0.223756 0.300930 2.00000000 :BAN00028: 28 0.225987 0.330382 1.99964822 :BAN00029: 29 0.269947 0.359378 1.92604027 :BAN00030: 30 0.269947 0.359378 1.85895690 :BAN00031: 31 0.307335 0.454359 0.11867760 :BAN00032: 32 0.307600 0.455567 0.09667701 :BAN00033: 33 0.393834 0.527826 0.00000000 :BAN00034: 34 0.393834 0.527826 0.00000000 :BAN00035: 35 0.588021 0.851754 0.00000000 :BAN00036: 36 0.695162 0.862238 0.00000000 :BAN00037: 37 0.771436 0.970817 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83021 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42128 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049986 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1839 0.0345 2.1280 4.3101 0.0000 1.3837 1.2374 1.2385 2.3243 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1032 6.1277 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.588865 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643080 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183110.0437 0.0108 0.7440 1.4391 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7295 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: 0.1028 0.0780 2.1686 0.0996 0.0618 0.2131 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.464919 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169143079 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.565755607 = 26.1935873499 sum_i Sigma_oo(i)*n(i)/2= 81.9761788926 *n/2= 82.0149771695 :EORB -0.654023563872 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460293065 Ry :2S 001: 2S -59.384835376 Ry :2PP001: 2P* -51.086977722 Ry :2P 001: 2P -50.169561334 Ry :3S 001: 3S -6.055722324 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.850 0.000 0.000 -1422.850 :1S 002: 1S -918.028381107 Ry :2S 002: 2S -117.294057818 Ry :2PP002: 2P* -105.141655199 Ry :2P 002: 2P -102.072273409 Ry :3S 002: 3S -14.906801503 Ry :3PP002: 3P* -10.751499335 Ry :3P 002: 3P -10.319938672 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800734 0.000000 14883.077159 14888.877893 :RTO002: 2 54.279096 0.000000 39112.305629 39166.584724 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138276 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0490523 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6426824 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167855 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483730 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432342 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005123 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004985 :DIS : CHARGE DISTANCE ( 0.0005123 for atom 1 spin 1) 0.0005054 :BIG check (qbig,qrms,qtot) 0.171D-03 0.357D-03 0.505D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77589 DISTAN 0.101D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.345D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.250D+01 :INFO : Block 2 0.712D+00 :INFO : Block 3 0.108D+01 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 112 :INFO : Reduction 0.9403 Expected 0.2955 Next 0.3145 All 0.9363 :INFO : Bounds 0.570D-01 0.200D+00 0.318D+00 0.570D-01 :DIRM : MEMORY 8/8 RESCALE 3.702 RED 0.940 PRED 0.296 NEXT 0.315 :INFO : DMIXM and Projections 0.570D-01 0.315D+00 :DIRP : |BROYD|= 0.497D-04 |PRATT|= 0.108D-03 ANGLE= 52.7 DEGREES :DIRB : |BROYD|= 0.133D-03 |PRATT|= 0.389D-03 ANGLE= 48.5 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167841 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483788 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432291 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628200 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.988 0.000 0.000 366.988 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.988 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.988000000 partial forces ------- FeSe.scf0 -------- --------- :ITE136:136. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31462E+00 :EFG001: EFG = 0.44633 *10**21 V / m**2 V20 TOT/SRF= 0.38653 -0.05045 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22316 0.00000 0.00000 -0.22316 0.00000 0.00000 0.00000 -0.22316 0.00000 0.00000 -0.22316 0.00000 0.00000 0.00000 0.44633 0.00000 0.00000 0.44633 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.44773 *10**21 V / m**2 V20 TOT/SRF= -3.85184 0.00947 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22386 0.00000 0.00000 2.22386 0.00000 0.00000 0.00000 2.22386 0.00000 0.00000 2.22386 0.00000 0.00000 0.00000 -4.44773 0.00000 0.00000 -4.44773 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.727 0.000 0.000 1789.727 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482809E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482809E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459402E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459402E-03 :DEN : DENSITY INTEGRALS = -6223.869874 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65676 0.65098 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42507 -0.65676 -0.76831 v5,v5c,v5x 0.17188 0.65098 -0.47910 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07541 0.75319 -0.67778 v5,v5c,v5x 0.07541 0.75319 -0.67778 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694868 -3.5694868 -3.5610119 -3.5610119 -3.5574959 :EIG00006: -3.5556147 -3.1243609 -3.1243004 -3.1238523 -3.1238314 :EIG00011: -3.1233533 -3.1233533 -3.1233058 -3.1233058 -3.1226167 :EIG00016: -3.1225734 -0.6613309 -0.5701224 -0.0390583 0.0790069 :EIG00021: 0.0954782 0.0954782 0.1522582 0.1592989 0.1592989 :EIG00026: 0.2853518 0.2878303 0.3303865 0.3455242 0.3455242 :EIG00031: 0.3794313 0.4271695 0.5278265 0.5278265 0.5880227 :EIG00036: 0.7363556 0.7983487 0.8922944 0.8922944 0.9150203 :EIG00041: 1.2863519 1.3448400 1.3572891 1.3695034 1.3755036 :EIG00046: 1.3795961 1.3795961 1.4297880 1.4671933 1.4671933 :EIG00051: 1.5864258 1.5864258 1.6773276 1.7094188 1.8899321 :EIG00056: 1.9657450 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082635 0.146884 2.00000000 :BAN00023: 23 0.101062 0.159547 2.00000000 :BAN00024: 24 0.121860 0.179507 2.00000000 :BAN00025: 25 0.157491 0.241681 2.00000000 :BAN00026: 26 0.202883 0.289189 2.00000000 :BAN00027: 27 0.223760 0.300930 2.00000000 :BAN00028: 28 0.225990 0.330387 1.99963993 :BAN00029: 29 0.269949 0.359379 1.92604420 :BAN00030: 30 0.269949 0.359379 1.85895688 :BAN00031: 31 0.307336 0.454359 0.11868086 :BAN00032: 32 0.307602 0.455567 0.09667812 :BAN00033: 33 0.393836 0.527826 0.00000000 :BAN00034: 34 0.393836 0.527826 0.00000000 :BAN00035: 35 0.588023 0.851755 0.00000000 :BAN00036: 36 0.695164 0.862239 0.00000000 :BAN00037: 37 0.771437 0.970818 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83021 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42129 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049971 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1839 0.0345 2.1280 4.3101 0.0000 1.3837 1.2374 1.2385 2.3243 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1032 6.1277 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.587714 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643089 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183110.0437 0.0108 0.7440 1.4391 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7295 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: 0.1028 0.0780 2.1686 0.0996 0.0618 0.2131 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.465172 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169090860 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.565755607 = 26.1935873499 sum_i Sigma_oo(i)*n(i)/2= 81.9761788926 *n/2= 82.0149771695 :EORB -0.654023563872 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460303287 Ry :2S 001: 2S -59.384840249 Ry :2PP001: 2P* -51.086983332 Ry :2P 001: 2P -50.169566877 Ry :3S 001: 3S -6.055720531 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.793 0.000 0.000 -1422.793 :1S 002: 1S -918.028381153 Ry :2S 002: 2S -117.294057635 Ry :2PP002: 2P* -105.141655020 Ry :2P 002: 2P -102.072273230 Ry :3S 002: 3S -14.906802162 Ry :3PP002: 3P* -10.751500004 Ry :3P 002: 3P -10.319939362 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800704 0.000000 14883.076940 14888.877644 :RTO002: 2 54.279089 0.000000 39112.305673 39166.584762 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138374 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0490379 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6426919 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167841 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483788 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432291 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004945 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004845 :DIS : CHARGE DISTANCE ( 0.0004945 for atom 1 spin 1) 0.0004895 :BIG check (qbig,qrms,qtot) 0.165D-03 0.346D-03 0.489D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77587 DISTAN 0.985D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.335D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.247D+01 :INFO : Block 2 0.726D+00 :INFO : Block 3 0.103D+01 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 113 :INFO : Reduction 0.9720 Expected 0.3145 Next 0.2368 All 0.9714 :INFO : Bounds 0.587D-01 0.200D+00 0.422D+00 0.587D-01 :DIRM : MEMORY 8/8 RESCALE 3.622 RED 0.972 PRED 0.315 NEXT 0.237 :INFO : DMIXM and Projections 0.587D-01 0.237D+00 :DIRP : |BROYD|= 0.411D-03 |PRATT|= 0.106D-03 ANGLE= 48.6 DEGREES :DIRB : |BROYD|= 0.841D-03 |PRATT|= 0.388D-03 ANGLE= 46.5 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168024 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484125 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431863 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628198 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.934 0.000 0.000 366.934 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.934 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.934000000 partial forces ------- FeSe.scf0 -------- --------- :ITE137:137. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31466E+00 :EFG001: EFG = 0.45653 *10**21 V / m**2 V20 TOT/SRF= 0.39537 -0.05039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22827 0.00000 0.00000 -0.22827 0.00000 0.00000 0.00000 -0.22827 0.00000 0.00000 -0.22827 0.00000 0.00000 0.00000 0.45653 0.00000 0.00000 0.45653 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.45090 *10**21 V / m**2 V20 TOT/SRF= -3.85459 0.00944 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22545 0.00000 0.00000 2.22545 0.00000 0.00000 0.00000 2.22545 0.00000 0.00000 2.22545 0.00000 0.00000 0.00000 -4.45090 0.00000 0.00000 -4.45090 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.888 0.000 0.000 1788.888 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483851E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483851E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459433E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459433E-03 :DEN : DENSITY INTEGRALS = -6223.867477 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65671 0.65095 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42503 -0.65671 -0.76832 v5,v5c,v5x 0.17184 0.65095 -0.47911 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75320 -0.67779 v5,v5c,v5x 0.07541 0.75320 -0.67779 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694590 -3.5694590 -3.5609842 -3.5609842 -3.5574955 :EIG00006: -3.5556143 -3.1243992 -3.1243387 -3.1238907 -3.1238698 :EIG00011: -3.1233898 -3.1233898 -3.1233423 -3.1233423 -3.1226525 :EIG00016: -3.1226092 -0.6613302 -0.5701246 -0.0390520 0.0790302 :EIG00021: 0.0954882 0.0954882 0.1522939 0.1593036 0.1593036 :EIG00026: 0.2853597 0.2878337 0.3304206 0.3455353 0.3455353 :EIG00031: 0.3794643 0.4271677 0.5278244 0.5278244 0.5880354 :EIG00036: 0.7363788 0.7983489 0.8923043 0.8923043 0.9150178 :EIG00041: 1.2863464 1.3448333 1.3572858 1.3694979 1.3755098 :EIG00046: 1.3796162 1.3796162 1.4297875 1.4671895 1.4671895 :EIG00051: 1.5864212 1.5864212 1.6773659 1.7094284 1.8899620 :EIG00056: 1.9657503 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082643 0.146891 2.00000000 :BAN00023: 23 0.101079 0.159582 2.00000000 :BAN00024: 24 0.121873 0.179515 2.00000000 :BAN00025: 25 0.157496 0.241709 2.00000000 :BAN00026: 26 0.202902 0.289197 2.00000000 :BAN00027: 27 0.223786 0.300931 2.00000000 :BAN00028: 28 0.226009 0.330421 1.99957278 :BAN00029: 29 0.269967 0.359391 1.92607463 :BAN00030: 30 0.269967 0.359391 1.85895282 :BAN00031: 31 0.307351 0.454365 0.11870945 :BAN00032: 32 0.307617 0.455572 0.09668945 :BAN00033: 33 0.393853 0.527824 0.00000000 :BAN00034: 34 0.393853 0.527824 0.00000000 :BAN00035: 35 0.588035 0.851763 0.00000000 :BAN00036: 36 0.695175 0.862244 0.00000000 :BAN00037: 37 0.771438 0.970825 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83023 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42130 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049835 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1838 0.0345 2.1280 4.3100 0.0000 1.3837 1.2373 1.2384 2.3243 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1032 6.1276 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.579914 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643184 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183210.0437 0.0108 0.7441 1.4391 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7295 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: 0.1028 0.0780 2.1687 0.0996 0.0618 0.2131 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.465556 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169288343 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.565755607 = 26.1935873499 sum_i Sigma_oo(i)*n(i)/2= 81.9761788926 *n/2= 82.0149771695 :EORB -0.654023563872 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460327453 Ry :2S 001: 2S -59.384853041 Ry :2PP001: 2P* -51.086998042 Ry :2P 001: 2P -50.169581410 Ry :3S 001: 3S -6.055703237 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.369 0.000 0.000 -1422.369 :1S 002: 1S -918.028452266 Ry :2S 002: 2S -117.294120720 Ry :2PP002: 2P* -105.141719750 Ry :2P 002: 2P -102.072337731 Ry :3S 002: 3S -14.906840405 Ry :3PP002: 3P* -10.751538121 Ry :3P 002: 3P -10.319976975 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800447 0.000000 14883.075564 14888.876012 :RTO002: 2 54.279231 0.000000 39112.307392 39166.586623 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139191 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0489018 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6427872 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168024 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484125 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431863 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003608 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003642 :DIS : CHARGE DISTANCE ( 0.0003642 for atom 2 spin 1) 0.0003625 :BIG check (qbig,qrms,qtot) 0.121D-03 0.256D-03 0.362D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77572 DISTAN 0.745D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.258D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.245D+01 :INFO : Block 2 0.740D+00 :INFO : Block 3 0.997D+00 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 114 :INFO : Reduction 0.7625 Expected 0.2368 Next 0.3003 All 0.7681 :INFO : Bounds 0.764D-01 0.200D+00 0.333D+00 0.764D-01 :DIRM : MEMORY 8/8 RESCALE 3.551 RED 0.762 PRED 0.237 NEXT 0.300 :INFO : DMIXM and Projections 0.764D-01 0.300D+00 :DIRP : |BROYD|= 0.922D-04 |PRATT|= 0.102D-03 ANGLE= 53.6 DEGREES :DIRB : |BROYD|= 0.170D-03 |PRATT|= 0.388D-03 ANGLE= 52.5 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168127 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484167 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431770 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628170 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.519 0.000 0.000 366.519 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.519 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.519000000 partial forces ------- FeSe.scf0 -------- --------- :ITE138:138. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31466E+00 :EFG001: EFG = 0.45834 *10**21 V / m**2 V20 TOT/SRF= 0.39693 -0.05037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22917 0.00000 0.00000 -0.22917 0.00000 0.00000 0.00000 -0.22917 0.00000 0.00000 -0.22917 0.00000 0.00000 0.00000 0.45834 0.00000 0.00000 0.45834 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.45179 *10**21 V / m**2 V20 TOT/SRF= -3.85536 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22590 0.00000 0.00000 2.22590 0.00000 0.00000 0.00000 2.22590 0.00000 0.00000 2.22590 0.00000 0.00000 0.00000 -4.45179 0.00000 0.00000 -4.45179 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.897 0.000 0.000 1788.897 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484180E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484180E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459361E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459361E-03 :DEN : DENSITY INTEGRALS = -6223.866950 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65670 0.65095 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42502 -0.65670 -0.76832 v5,v5c,v5x 0.17184 0.65095 -0.47911 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75320 -0.67779 v5,v5c,v5x 0.07541 0.75320 -0.67779 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694552 -3.5694552 -3.5609804 -3.5609804 -3.5574981 :EIG00006: -3.5556169 -3.1244079 -3.1243474 -3.1238994 -3.1238785 :EIG00011: -3.1233978 -3.1233978 -3.1233502 -3.1233502 -3.1226603 :EIG00016: -3.1226170 -0.6613310 -0.5701260 -0.0390506 0.0790340 :EIG00021: 0.0954882 0.0954882 0.1522993 0.1593031 0.1593031 :EIG00026: 0.2853588 0.2878326 0.3304257 0.3455356 0.3455356 :EIG00031: 0.3794692 0.4271679 0.5278227 0.5278227 0.5880371 :EIG00036: 0.7363822 0.7983479 0.8923063 0.8923063 0.9150159 :EIG00041: 1.2863460 1.3448322 1.3572852 1.3694964 1.3755114 :EIG00046: 1.3796191 1.3796191 1.4297863 1.4671886 1.4671886 :EIG00051: 1.5864207 1.5864207 1.6773729 1.7094295 1.8899675 :EIG00056: 1.9657514 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082643 0.146891 2.00000000 :BAN00023: 23 0.101081 0.159587 2.00000000 :BAN00024: 24 0.121874 0.179515 2.00000000 :BAN00025: 25 0.157496 0.241713 2.00000000 :BAN00026: 26 0.202903 0.289196 2.00000000 :BAN00027: 27 0.223790 0.300930 2.00000000 :BAN00028: 28 0.226011 0.330426 1.99955580 :BAN00029: 29 0.269968 0.359392 1.92607752 :BAN00030: 30 0.269968 0.359392 1.85894892 :BAN00031: 31 0.307352 0.454365 0.11871026 :BAN00032: 32 0.307617 0.455572 0.09668756 :BAN00033: 33 0.393854 0.527823 0.00000000 :BAN00034: 34 0.393854 0.527823 0.00000000 :BAN00035: 35 0.588037 0.851764 0.00000000 :BAN00036: 36 0.695177 0.862245 0.00000000 :BAN00037: 37 0.771438 0.970825 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83024 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049819 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1837 0.0345 2.1280 4.3100 0.0000 1.3837 1.2372 1.2384 2.3243 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1032 6.1276 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.578071 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643199 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183210.0437 0.0108 0.7441 1.4391 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0780 2.1687 0.0996 0.0618 0.2131 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.465334 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169407706 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.565755607 = 26.1935873499 sum_i Sigma_oo(i)*n(i)/2= 81.9761788926 *n/2= 82.0149771695 :EORB -0.654023563872 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460325899 Ry :2S 001: 2S -59.384854216 Ry :2PP001: 2P* -51.086998966 Ry :2P 001: 2P -50.169582355 Ry :3S 001: 3S -6.055701792 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.388 0.000 0.000 -1422.388 :1S 002: 1S -918.028466244 Ry :2S 002: 2S -117.294133687 Ry :2PP002: 2P* -105.141732953 Ry :2P 002: 2P -102.072350901 Ry :3S 002: 3S -14.906848905 Ry :3PP002: 3P* -10.751546584 Ry :3P 002: 3P -10.319985339 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800409 0.000000 14883.075390 14888.875798 :RTO002: 2 54.279290 0.000000 39112.307787 39166.587077 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139224 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0488855 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6428018 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168127 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484167 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431770 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003431 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003451 :DIS : CHARGE DISTANCE ( 0.0003451 for atom 2 spin 1) 0.0003441 :BIG check (qbig,qrms,qtot) 0.115D-03 0.243D-03 0.344D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77569 DISTAN 0.697D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.245D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.243D+01 :INFO : Block 2 0.754D+00 :INFO : Block 3 0.967D+00 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 8 Skipping 115 :INFO : Reduction 0.9439 Expected 0.3003 Next 0.2383 All 0.9512 :INFO : Bounds 0.803D-01 0.200D+00 0.420D+00 0.803D-01 :DIRM : MEMORY 8/8 RESCALE 3.487 RED 0.944 PRED 0.300 NEXT 0.238 :INFO : DMIXM and Projections 0.803D-01 0.238D+00 :DIRP : |BROYD|= 0.394D-03 |PRATT|= 0.985D-04 ANGLE= 48.2 DEGREES :DIRB : |BROYD|= 0.746D-03 |PRATT|= 0.387D-03 ANGLE= 51.6 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168611 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484345 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431349 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628167 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.509 0.000 0.000 366.509 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.509 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.509000000 partial forces ------- FeSe.scf0 -------- --------- :ITE139:139. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.46294 *10**21 V / m**2 V20 TOT/SRF= 0.40092 -0.05028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23147 0.00000 0.00000 -0.23147 0.00000 0.00000 0.00000 -0.23147 0.00000 0.00000 -0.23147 0.00000 0.00000 0.00000 0.46294 0.00000 0.00000 0.46294 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 Se VCOUL-ZERO = 0.12968E+00 :EFG002: EFG = -4.45344 *10**21 V / m**2 V20 TOT/SRF= -3.85679 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22672 0.00000 0.00000 2.22672 0.00000 0.00000 0.00000 2.22672 0.00000 0.00000 2.22672 0.00000 0.00000 0.00000 -4.45344 0.00000 0.00000 -4.45344 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.622 0.000 0.000 1789.622 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485822E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485822E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458961E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458961E-03 :DEN : DENSITY INTEGRALS = -6223.867417 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65665 0.65096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42499 -0.65665 -0.76834 v5,v5c,v5x 0.17183 0.65096 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75321 -0.67780 v5,v5c,v5x 0.07541 0.75321 -0.67780 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694347 -3.5694347 -3.5609600 -3.5609600 -3.5575043 :EIG00006: -3.5556231 -3.1244229 -3.1243625 -3.1239143 -3.1238934 :EIG00011: -3.1234095 -3.1234095 -3.1233620 -3.1233620 -3.1226709 :EIG00016: -3.1226276 -0.6613367 -0.5701345 -0.0390420 0.0790518 :EIG00021: 0.0954864 0.0954864 0.1523233 0.1592985 0.1592985 :EIG00026: 0.2853551 0.2878299 0.3304497 0.3455385 0.3455385 :EIG00031: 0.3794925 0.4271728 0.5278169 0.5278169 0.5880414 :EIG00036: 0.7363946 0.7983433 0.8923161 0.8923161 0.9150039 :EIG00041: 1.2863481 1.3448291 1.3572837 1.3694898 1.3755193 :EIG00046: 1.3796282 1.3796282 1.4297776 1.4671854 1.4671854 :EIG00051: 1.5864211 1.5864211 1.6773969 1.7094319 1.8899867 :EIG00056: 1.9657580 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082641 0.146889 2.00000000 :BAN00023: 23 0.101094 0.159610 2.00000000 :BAN00024: 24 0.121876 0.179511 2.00000000 :BAN00025: 25 0.157491 0.241730 2.00000000 :BAN00026: 26 0.202912 0.289193 2.00000000 :BAN00027: 27 0.223806 0.300928 2.00000000 :BAN00028: 28 0.226019 0.330450 1.99949437 :BAN00029: 29 0.269975 0.359394 1.92610816 :BAN00030: 30 0.269975 0.359394 1.85896330 :BAN00031: 31 0.307356 0.454367 0.11873715 :BAN00032: 32 0.307621 0.455575 0.09669702 :BAN00033: 33 0.393863 0.527817 0.00000000 :BAN00034: 34 0.393863 0.527817 0.00000000 :BAN00035: 35 0.588041 0.851762 0.00000000 :BAN00036: 36 0.695184 0.862249 0.00000000 :BAN00037: 37 0.771442 0.970829 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83025 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42132 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049740 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1837 0.0345 2.1280 4.3100 0.0000 1.3838 1.2371 1.2384 2.3244 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1032 6.1276 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.570485 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643263 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183310.0437 0.0108 0.7441 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0781 2.1688 0.0996 0.0618 0.2131 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.463833 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169419576 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.565755607 = 26.1935873499 sum_i Sigma_oo(i)*n(i)/2= 81.9761788926 *n/2= 82.0149771695 :EORB -0.654023563872 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460273580 Ry :2S 001: 2S -59.384834850 Ry :2PP001: 2P* -51.086975718 Ry :2P 001: 2P -50.169559450 Ry :3S 001: 3S -6.055690740 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.855 0.000 0.000 -1422.855 :1S 002: 1S -918.028456333 Ry :2S 002: 2S -117.294131203 Ry :2PP002: 2P* -105.141729042 Ry :2P 002: 2P -102.072347184 Ry :3S 002: 3S -14.906861815 Ry :3PP002: 3P* -10.751559431 Ry :3P 002: 3P -10.319998421 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800272 0.000000 14883.075222 14888.875493 :RTO002: 2 54.279534 0.000000 39112.308844 39166.588378 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139531 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0488067 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6428653 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168611 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484345 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431349 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002752 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002466 :DIS : CHARGE DISTANCE ( 0.0002752 for atom 1 spin 1) 0.0002609 :BIG check (qbig,qrms,qtot) 0.917D-04 0.185D-03 0.261D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77558 DISTAN 0.495D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.191D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.253D+01 :INFO : Block 2 0.758D+00 :INFO : Block 3 0.952D+00 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 116 :INFO : Reduction 0.7446 Expected 0.2383 Next 0.4057 All 0.7727 :INFO : Bounds 0.104D+00 0.200D+00 0.246D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 3.625 RED 0.745 PRED 0.238 NEXT 0.406 :INFO : DMIXM and Projections 0.104D+00 0.406D+00 :DIRP : |BROYD|= 0.744D-03 |PRATT|= 0.942D-04 ANGLE= 61.9 DEGREES :DIRB : |BROYD|= 0.179D-02 |PRATT|= 0.388D-03 ANGLE= 42.4 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168949 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485208 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430317 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628151 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.767 0.000 0.000 366.767 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.767 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.767000000 partial forces ------- FeSe.scf0 -------- --------- :ITE140:140. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31473E+00 :EFG001: EFG = 0.48036 *10**21 V / m**2 V20 TOT/SRF= 0.41600 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24018 0.00000 0.00000 -0.24018 0.00000 0.00000 0.00000 -0.24018 0.00000 0.00000 -0.24018 0.00000 0.00000 0.00000 0.48036 0.00000 0.00000 0.48036 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.44755 *10**21 V / m**2 V20 TOT/SRF= -3.85169 0.00931 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22378 0.00000 0.00000 2.22378 0.00000 0.00000 0.00000 2.22378 0.00000 0.00000 2.22378 0.00000 0.00000 0.00000 -4.44755 0.00000 0.00000 -4.44755 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.800 0.000 0.000 1789.800 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487362E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487362E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459971E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459971E-03 :DEN : DENSITY INTEGRALS = -6223.866513 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65654 0.65093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42491 -0.65654 -0.76837 v5,v5c,v5x 0.17177 0.65093 -0.47916 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75323 -0.67783 v5,v5c,v5x 0.07540 0.75323 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693710 -3.5693710 -3.5608962 -3.5608962 -3.5575046 :EIG00006: -3.5556235 -3.1244610 -3.1244006 -3.1239522 -3.1239313 :EIG00011: -3.1234482 -3.1234482 -3.1234006 -3.1234006 -3.1227098 :EIG00016: -3.1226665 -0.6613457 -0.5701495 -0.0390308 0.0790969 :EIG00021: 0.0954993 0.0954993 0.1523962 0.1593002 0.1593002 :EIG00026: 0.2853677 0.2878365 0.3305235 0.3455599 0.3455599 :EIG00031: 0.3795659 0.4271739 0.5278132 0.5278132 0.5880576 :EIG00036: 0.7364336 0.7983429 0.8923354 0.8923354 0.9149939 :EIG00041: 1.2863433 1.3448202 1.3572727 1.3694798 1.3755337 :EIG00046: 1.3796586 1.3796586 1.4297696 1.4671785 1.4671785 :EIG00051: 1.5864158 1.5864158 1.6774636 1.7094455 1.8900349 :EIG00056: 1.9657709 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082650 0.146897 2.00000000 :BAN00023: 23 0.101126 0.159681 2.00000000 :BAN00024: 24 0.121896 0.179518 2.00000000 :BAN00025: 25 0.157493 0.241787 2.00000000 :BAN00026: 26 0.202948 0.289206 2.00000000 :BAN00027: 27 0.223857 0.300933 2.00000000 :BAN00028: 28 0.226052 0.330524 1.99931731 :BAN00029: 29 0.270009 0.359416 1.92618564 :BAN00030: 30 0.270009 0.359416 1.85898019 :BAN00031: 31 0.307384 0.454380 0.11880602 :BAN00032: 32 0.307650 0.455586 0.09672726 :BAN00033: 33 0.393900 0.527813 0.00000000 :BAN00034: 34 0.393900 0.527813 0.00000000 :BAN00035: 35 0.588058 0.851769 0.00000000 :BAN00036: 36 0.695205 0.862261 0.00000000 :BAN00037: 37 0.771448 0.970844 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83029 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049458 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1834 0.0345 2.1280 4.3100 0.0000 1.3839 1.2369 1.2382 2.3245 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1032 6.1273 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.552213 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643460 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0781 2.1690 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.465133 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169139022 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.565755607 = 26.1935873499 sum_i Sigma_oo(i)*n(i)/2= 81.9761788926 *n/2= 82.0149771695 :EORB -0.654023563872 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460291826 Ry :2S 001: 2S -59.384838928 Ry :2PP001: 2P* -51.086982284 Ry :2P 001: 2P -50.169565782 Ry :3S 001: 3S -6.055649930 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.030 0.000 0.000 -1423.030 :1S 002: 1S -918.028480117 Ry :2S 002: 2S -117.294156892 Ry :2PP002: 2P* -105.141754026 Ry :2P 002: 2P -102.072372263 Ry :3S 002: 3S -14.906900816 Ry :3PP002: 3P* -10.751598391 Ry :3P 002: 3P -10.320037607 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799829 0.000000 14883.073140 14888.872969 :RTO002: 2 54.279984 0.000000 39112.310878 39166.590862 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141223 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485243 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430631 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168949 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485208 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430317 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000281 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000416 :DIS : CHARGE DISTANCE ( 0.0000416 for atom 2 spin 1) 0.0000348 :BIG check (qbig,qrms,qtot) 0.139D-04 0.251D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77532 DISTAN 0.427D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.584D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.234D+01 :INFO : Block 2 0.754D+00 :INFO : Block 3 0.973D+00 :INFO : Dynamic rescale 0.335D+01 :INFO : Number of Memory Steps 8 Skipping 117 :INFO : Reduction 0.6475 Expected 0.4057 Next 0.8923 All 0.3561 :INFO : Bounds 0.200D+00 0.200D+00 0.112D+00 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 3.351 RED 0.647 PRED 0.406 NEXT 0.892 :INFO : DMIXM and Projections 0.112D+00 0.892D+00 :DIRP : |BROYD|= 0.186D-03 |PRATT|= 0.811D-04 ANGLE= 13.0 DEGREES :DIRB : |BROYD|= 0.310D-03 |PRATT|= 0.148D-03 ANGLE= 19.5 DEGREES MSEC1 MIXING SCHEME WITH 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168815 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485240 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430353 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628094 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.770 0.000 0.000 366.770 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.770 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.770000000 partial forces ------- FeSe.scf0 -------- --------- :ITE141:141. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31473E+00 :EFG001: EFG = 0.47839 *10**21 V / m**2 V20 TOT/SRF= 0.41430 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23919 0.00000 0.00000 -0.23919 0.00000 0.00000 0.00000 -0.23919 0.00000 0.00000 -0.23919 0.00000 0.00000 0.00000 0.47839 0.00000 0.00000 0.47839 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.44389 *10**21 V / m**2 V20 TOT/SRF= -3.84852 0.00933 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22194 0.00000 0.00000 2.22194 0.00000 0.00000 0.00000 2.22194 0.00000 0.00000 2.22194 0.00000 0.00000 0.00000 -4.44389 0.00000 0.00000 -4.44389 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.009 0.000 0.000 1790.009 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487105E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487105E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460315E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460315E-03 :DEN : DENSITY INTEGRALS = -6223.866287 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65654 0.65093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42491 -0.65654 -0.76837 v5,v5c,v5x 0.17178 0.65093 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75323 -0.67783 v5,v5c,v5x 0.07540 0.75323 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693719 -3.5693719 -3.5608971 -3.5608971 -3.5575053 :EIG00006: -3.5556242 -3.1244617 -3.1244012 -3.1239529 -3.1239320 :EIG00011: -3.1234504 -3.1234504 -3.1234029 -3.1234029 -3.1227127 :EIG00016: -3.1226694 -0.6613488 -0.5701527 -0.0390332 0.0790945 :EIG00021: 0.0954977 0.0954977 0.1523943 0.1592981 0.1592981 :EIG00026: 0.2853666 0.2878355 0.3305223 0.3455590 0.3455590 :EIG00031: 0.3795647 0.4271715 0.5278123 0.5278123 0.5880525 :EIG00036: 0.7364283 0.7983427 0.8923336 0.8923336 0.9149935 :EIG00041: 1.2863419 1.3448209 1.3572705 1.3694799 1.3755315 :EIG00046: 1.3796554 1.3796554 1.4297691 1.4671765 1.4671765 :EIG00051: 1.5864138 1.5864138 1.6774498 1.7094420 1.8900232 :EIG00056: 1.9657702 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082649 0.146895 2.00000000 :BAN00023: 23 0.101123 0.159679 2.00000000 :BAN00024: 24 0.121894 0.179516 2.00000000 :BAN00025: 25 0.157491 0.241785 2.00000000 :BAN00026: 26 0.202946 0.289205 2.00000000 :BAN00027: 27 0.223855 0.300931 2.00000000 :BAN00028: 28 0.226051 0.330522 1.99931490 :BAN00029: 29 0.270008 0.359415 1.92618331 :BAN00030: 30 0.270008 0.359415 1.85897585 :BAN00031: 31 0.307383 0.454378 0.11880139 :BAN00032: 32 0.307649 0.455585 0.09672454 :BAN00033: 33 0.393899 0.527812 0.00000000 :BAN00034: 34 0.393899 0.527812 0.00000000 :BAN00035: 35 0.588053 0.851767 0.00000000 :BAN00036: 36 0.695200 0.862259 0.00000000 :BAN00037: 37 0.771448 0.970843 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83029 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048643 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1826 0.0345 2.1280 4.3100 0.0000 1.3849 1.2357 1.2380 2.3240 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0518 0.3907 0.1034 6.1264 0.2525 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.494595 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.644113 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184210.0436 0.0108 0.7444 1.4397 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0781 2.1696 0.0996 0.0618 0.2135 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.474186 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167493968 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5184412256 = 26.1879953392 sum_i Sigma_oo(i)*n(i)/2= 81.9416826178 *n/2= 82.0005547407 :EORB -0.658858592146 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460295681 Ry :2S 001: 2S -59.384839504 Ry :2PP001: 2P* -51.086983189 Ry :2P 001: 2P -50.169566658 Ry :3S 001: 3S -6.055650620 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.138 0.000 0.000 -1423.138 :1S 002: 1S -918.028485270 Ry :2S 002: 2S -117.294159532 Ry :2PP002: 2P* -105.141757019 Ry :2P 002: 2P -102.072375207 Ry :3S 002: 3S -14.906902538 Ry :3PP002: 3P* -10.751600140 Ry :3P 002: 3P -10.320039359 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800375 0.000000 14883.073789 14888.874164 :RTO002: 2 54.280146 0.000000 39112.310414 39166.590560 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144462 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0477094 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6437161 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168815 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485240 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430353 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006002 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006190 :DIS : CHARGE DISTANCE ( 0.0006190 for atom 2 spin 1) 0.0006096 :BIG check (qbig,qrms,qtot) 0.206D-03 0.431D-03 0.610D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77539 DISTAN 0.111D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.379D-02 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Block 1 0.234D+01 :INFO : Block 2 0.757D+00 :INFO : Block 3 0.965D+00 :INFO : Dynamic rescale 0.335D+01 :INFO : Number of Memory Steps 8 Skipping 118 :INFO : Reduction 4.9486 Expected 0.8923 Next 0.1452 All 5.6243 :INFO : Bounds 0.560D-01 0.200D+00 0.689D+00 0.560D-01 :DIRM : MEMORY 8/8 RESCALE 3.349 RED 4.949 PRED 0.892 NEXT 0.145 :INFO : DMIXM and Projections 0.560D-01 0.145D+00 :DIRP : |BROYD|= 0.219D-03 |PRATT|= 0.106D-03 ANGLE= 46.2 DEGREES :DIRB : |BROYD|= 0.562D-03 |PRATT|= 0.417D-03 ANGLE= 52.9 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168804 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484982 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430616 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631183 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.871 0.000 0.000 366.871 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.871 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.871000000 partial forces ------- FeSe.scf0 -------- --------- :ITE142:142. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31470E+00 :EFG001: EFG = 0.47227 *10**21 V / m**2 V20 TOT/SRF= 0.40900 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23614 0.00000 0.00000 -0.23614 0.00000 0.00000 0.00000 -0.23614 0.00000 0.00000 -0.23614 0.00000 0.00000 0.00000 0.47227 0.00000 0.00000 0.47227 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.44313 *10**21 V / m**2 V20 TOT/SRF= -3.84787 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22157 0.00000 0.00000 2.22157 0.00000 0.00000 0.00000 2.22157 0.00000 0.00000 2.22157 0.00000 0.00000 0.00000 -4.44313 0.00000 0.00000 -4.44313 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.597 0.000 0.000 1790.597 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486015E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486015E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460309E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460309E-03 :DEN : DENSITY INTEGRALS = -6223.866155 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65659 0.65096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42495 -0.65659 -0.76836 v5,v5c,v5x 0.17181 0.65096 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693990 -3.5693990 -3.5609242 -3.5609242 -3.5575090 :EIG00006: -3.5556279 -3.1244502 -3.1243897 -3.1239414 -3.1239205 :EIG00011: -3.1234403 -3.1234403 -3.1233927 -3.1233927 -3.1227029 :EIG00016: -3.1226597 -0.6613502 -0.5701520 -0.0390401 0.0790729 :EIG00021: 0.0954885 0.0954885 0.1523622 0.1592938 0.1592938 :EIG00026: 0.2853592 0.2878314 0.3304907 0.3455477 0.3455477 :EIG00031: 0.3795340 0.4271720 0.5278121 0.5278121 0.5880436 :EIG00036: 0.7364100 0.7983422 0.8923243 0.8923243 0.9149973 :EIG00041: 1.2863451 1.3448262 1.3572719 1.3694837 1.3755273 :EIG00046: 1.3796397 1.3796397 1.4297695 1.4671803 1.4671803 :EIG00051: 1.5864172 1.5864172 1.6774278 1.7094351 1.8900044 :EIG00056: 1.9657643 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082641 0.146889 2.00000000 :BAN00023: 23 0.101108 0.159648 2.00000000 :BAN00024: 24 0.121882 0.179509 2.00000000 :BAN00025: 25 0.157487 0.241760 2.00000000 :BAN00026: 26 0.202929 0.289197 2.00000000 :BAN00027: 27 0.223831 0.300929 2.00000000 :BAN00028: 28 0.226033 0.330491 1.99938844 :BAN00029: 29 0.269991 0.359403 1.92615395 :BAN00030: 30 0.269991 0.359403 1.85897407 :BAN00031: 31 0.307369 0.454372 0.11877219 :BAN00032: 32 0.307634 0.455579 0.09671135 :BAN00033: 33 0.393882 0.527812 0.00000000 :BAN00034: 34 0.393882 0.527812 0.00000000 :BAN00035: 35 0.588044 0.851760 0.00000000 :BAN00036: 36 0.695192 0.862255 0.00000000 :BAN00037: 37 0.771446 0.970836 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83027 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048766 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1827 0.0345 2.1280 4.3100 0.0000 1.3848 1.2358 1.2381 2.3240 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0518 0.3907 0.1034 6.1265 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.501122 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.644036 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184110.0436 0.0108 0.7444 1.4397 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0781 2.1696 0.0996 0.0618 0.2135 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.473819 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167818255 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5184412256 = 26.1879953392 sum_i Sigma_oo(i)*n(i)/2= 81.9416826178 *n/2= 82.0005547407 :EORB -0.658858592146 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460303165 Ry :2S 001: 2S -59.384844572 Ry :2PP001: 2P* -51.086988258 Ry :2P 001: 2P -50.169571731 Ry :3S 001: 3S -6.055669087 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.433 0.000 0.000 -1423.433 :1S 002: 1S -918.028476085 Ry :2S 002: 2S -117.294150615 Ry :2PP002: 2P* -105.141748145 Ry :2P 002: 2P -102.072366328 Ry :3S 002: 3S -14.906891752 Ry :3PP002: 3P* -10.751589360 Ry :3P 002: 3P -10.320028546 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800576 0.000000 14883.074171 14888.874747 :RTO002: 2 54.280147 0.000000 39112.309826 39166.589973 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143536 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0478331 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6436386 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168804 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484982 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430616 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004921 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005230 :DIS : CHARGE DISTANCE ( 0.0005230 for atom 2 spin 1) 0.0005076 :BIG check (qbig,qrms,qtot) 0.174D-03 0.359D-03 0.508D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77546 DISTAN 0.931D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.320D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.234D+01 :INFO : Block 2 0.760D+00 :INFO : Block 3 0.959D+00 :INFO : Dynamic rescale 0.335D+01 :INFO : Number of Memory Steps 8 Skipping 119 :INFO : Reduction 0.8394 Expected 0.1452 Next 0.1841 All 0.8432 :INFO : Bounds 0.665D-01 0.200D+00 0.543D+00 0.665D-01 :DIRM : MEMORY 8/8 RESCALE 3.347 RED 0.839 PRED 0.145 NEXT 0.184 :INFO : DMIXM and Projections 0.665D-01 0.184D+00 :DIRP : |BROYD|= 0.125D-03 |PRATT|= 0.105D-03 ANGLE= 95.8 DEGREES :DIRB : |BROYD|= 0.229D-03 |PRATT|= 0.417D-03 ANGLE= 100.0 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168659 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485000 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430671 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631209 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.164 0.000 0.000 367.164 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.164 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.164000000 partial forces ------- FeSe.scf0 -------- --------- :ITE143:143. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31472E+00 :EFG001: EFG = 0.47446 *10**21 V / m**2 V20 TOT/SRF= 0.41090 -0.05018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23723 0.00000 0.00000 -0.23723 0.00000 0.00000 0.00000 -0.23723 0.00000 0.00000 -0.23723 0.00000 0.00000 0.00000 0.47446 0.00000 0.00000 0.47446 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.44595 *10**21 V / m**2 V20 TOT/SRF= -3.85031 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22298 0.00000 0.00000 2.22298 0.00000 0.00000 0.00000 2.22298 0.00000 0.00000 2.22298 0.00000 0.00000 0.00000 -4.44595 0.00000 0.00000 -4.44595 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.668 0.000 0.000 1789.668 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486612E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486612E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460016E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460016E-03 :DEN : DENSITY INTEGRALS = -6223.866885 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65657 0.65094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65657 -0.76836 v5,v5c,v5x 0.17179 0.65094 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693886 -3.5693886 -3.5609138 -3.5609138 -3.5575039 :EIG00006: -3.5556227 -3.1244455 -3.1243850 -3.1239367 -3.1239158 :EIG00011: -3.1234341 -3.1234341 -3.1233866 -3.1233866 -3.1226963 :EIG00016: -3.1226530 -0.6613433 -0.5701452 -0.0390356 0.0790833 :EIG00021: 0.0954965 0.0954965 0.1523756 0.1593003 0.1593003 :EIG00026: 0.2853651 0.2878350 0.3305031 0.3455545 0.3455545 :EIG00031: 0.3795456 0.4271717 0.5278151 0.5278151 0.5880511 :EIG00036: 0.7364205 0.7983438 0.8923289 0.8923289 0.9149981 :EIG00041: 1.2863433 1.3448229 1.3572747 1.3694835 1.3755278 :EIG00046: 1.3796490 1.3796490 1.4297732 1.4671796 1.4671796 :EIG00051: 1.5864159 1.5864159 1.6774367 1.7094405 1.8900147 :EIG00056: 1.9657666 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082648 0.146895 2.00000000 :BAN00023: 23 0.101116 0.159661 2.00000000 :BAN00024: 24 0.121891 0.179517 2.00000000 :BAN00025: 25 0.157493 0.241771 2.00000000 :BAN00026: 26 0.202938 0.289203 2.00000000 :BAN00027: 27 0.223842 0.300931 2.00000000 :BAN00028: 28 0.226043 0.330503 1.99936750 :BAN00029: 29 0.270000 0.359410 1.92616196 :BAN00030: 30 0.270000 0.359410 1.85897070 :BAN00031: 31 0.307377 0.454376 0.11878308 :BAN00032: 32 0.307642 0.455583 0.09671676 :BAN00033: 33 0.393890 0.527815 0.00000000 :BAN00034: 34 0.393890 0.527815 0.00000000 :BAN00035: 35 0.588051 0.851767 0.00000000 :BAN00036: 36 0.695196 0.862257 0.00000000 :BAN00037: 37 0.771446 0.970840 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83028 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048721 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1826 0.0345 2.1280 4.3100 0.0000 1.3848 1.2357 1.2380 2.3240 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0518 0.3907 0.1034 6.1265 0.2525 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.499722 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.644054 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184110.0436 0.0108 0.7444 1.4397 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0781 2.1696 0.0996 0.0618 0.2135 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.473990 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167391242 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5184412256 = 26.1879953392 sum_i Sigma_oo(i)*n(i)/2= 81.9416826178 *n/2= 82.0005547407 :EORB -0.658858592146 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460298466 Ry :2S 001: 2S -59.384841499 Ry :2PP001: 2P* -51.086985121 Ry :2P 001: 2P -50.169568598 Ry :3S 001: 3S -6.055660902 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.919 0.000 0.000 -1422.919 :1S 002: 1S -918.028470093 Ry :2S 002: 2S -117.294144689 Ry :2PP002: 2P* -105.141742216 Ry :2P 002: 2P -102.072360401 Ry :3S 002: 3S -14.906885928 Ry :3PP002: 3P* -10.751583562 Ry :3P 002: 3P -10.320022762 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800495 0.000000 14883.074070 14888.874566 :RTO002: 2 54.279929 0.000000 39112.309891 39166.589819 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144082 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0477878 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6436566 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168659 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485000 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430671 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005292 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005369 :DIS : CHARGE DISTANCE ( 0.0005369 for atom 2 spin 1) 0.0005331 :BIG check (qbig,qrms,qtot) 0.179D-03 0.377D-03 0.533D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77544 DISTAN 0.963D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.335D-02 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Block 1 0.234D+01 :INFO : Block 2 0.763D+00 :INFO : Block 3 0.955D+00 :INFO : Dynamic rescale 0.335D+01 :INFO : Number of Memory Steps 8 Skipping 120 :INFO : Reduction 1.0403 Expected 0.1841 Next 0.1484 All 1.0458 :INFO : Bounds 0.635D-01 0.200D+00 0.674D+00 0.635D-01 :DIRM : MEMORY 8/8 RESCALE 3.349 RED 1.040 PRED 0.184 NEXT 0.148 :INFO : DMIXM and Projections 0.635D-01 0.148D+00 :DIRP : |BROYD|= 0.205D-03 |PRATT|= 0.103D-03 ANGLE= 96.5 DEGREES :DIRB : |BROYD|= 0.516D-03 |PRATT|= 0.417D-03 ANGLE= 118.1 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168708 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485157 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430489 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631199 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.749 0.000 0.000 366.749 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.749 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.749000000 partial forces ------- FeSe.scf0 -------- --------- :ITE144:144. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31472E+00 :EFG001: EFG = 0.47392 *10**21 V / m**2 V20 TOT/SRF= 0.41042 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23696 0.00000 0.00000 -0.23696 0.00000 0.00000 0.00000 -0.23696 0.00000 0.00000 -0.23696 0.00000 0.00000 0.00000 0.47392 0.00000 0.00000 0.47392 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.44298 *10**21 V / m**2 V20 TOT/SRF= -3.84773 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22149 0.00000 0.00000 2.22149 0.00000 0.00000 0.00000 2.22149 0.00000 0.00000 2.22149 0.00000 0.00000 0.00000 -4.44298 0.00000 0.00000 -4.44298 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.195 0.000 0.000 1790.195 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486894E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486894E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460395E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460395E-03 :DEN : DENSITY INTEGRALS = -6223.865970 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65655 0.65093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42491 -0.65655 -0.76836 v5,v5c,v5x 0.17179 0.65093 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693794 -3.5693794 -3.5609046 -3.5609046 -3.5575042 :EIG00006: -3.5556231 -3.1244639 -3.1244034 -3.1239550 -3.1239341 :EIG00011: -3.1234531 -3.1234531 -3.1234056 -3.1234056 -3.1227156 :EIG00016: -3.1226723 -0.6613522 -0.5701559 -0.0390366 0.0790873 :EIG00021: 0.0954946 0.0954946 0.1523847 0.1592951 0.1592951 :EIG00026: 0.2853647 0.2878341 0.3305133 0.3455566 0.3455566 :EIG00031: 0.3795555 0.4271677 0.5278108 0.5278108 0.5880442 :EIG00036: 0.7364176 0.7983421 0.8923296 0.8923296 0.9149930 :EIG00041: 1.2863402 1.3448224 1.3572694 1.3694805 1.3755270 :EIG00046: 1.3796490 1.3796490 1.4297691 1.4671738 1.4671738 :EIG00051: 1.5864112 1.5864112 1.6774231 1.7094358 1.8900023 :EIG00056: 1.9657683 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082646 0.146891 2.00000000 :BAN00023: 23 0.101118 0.159670 2.00000000 :BAN00024: 24 0.121890 0.179512 2.00000000 :BAN00025: 25 0.157488 0.241778 2.00000000 :BAN00026: 26 0.202941 0.289203 2.00000000 :BAN00027: 27 0.223848 0.300929 2.00000000 :BAN00028: 28 0.226046 0.330513 1.99933741 :BAN00029: 29 0.270003 0.359412 1.92617486 :BAN00030: 30 0.270003 0.359412 1.85897174 :BAN00031: 31 0.307380 0.454375 0.11879373 :BAN00032: 32 0.307646 0.455582 0.09672226 :BAN00033: 33 0.393894 0.527811 0.00000000 :BAN00034: 34 0.393894 0.527811 0.00000000 :BAN00035: 35 0.588044 0.851763 0.00000000 :BAN00036: 36 0.695192 0.862254 0.00000000 :BAN00037: 37 0.771446 0.970839 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83028 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048657 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1826 0.0345 2.1280 4.3100 0.0000 1.3848 1.2357 1.2380 2.3240 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0518 0.3907 0.1034 6.1264 0.2525 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.497174 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.644105 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184110.0436 0.0108 0.7444 1.4397 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0781 2.1696 0.0996 0.0618 0.2135 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.474374 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167717658 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5184412256 = 26.1879953392 sum_i Sigma_oo(i)*n(i)/2= 81.9416826178 *n/2= 82.0005547407 :EORB -0.658858592146 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460286482 Ry :2S 001: 2S -59.384834239 Ry :2PP001: 2P* -51.086977255 Ry :2P 001: 2P -50.169560786 Ry :3S 001: 3S -6.055654913 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.240 0.000 0.000 -1423.240 :1S 002: 1S -918.028496073 Ry :2S 002: 2S -117.294166862 Ry :2PP002: 2P* -105.141764933 Ry :2P 002: 2P -102.072383040 Ry :3S 002: 3S -14.906905124 Ry :3PP002: 3P* -10.751602734 Ry :3P 002: 3P -10.320041878 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800411 0.000000 14883.074941 14888.875352 :RTO002: 2 54.280187 0.000000 39112.309554 39166.589741 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144336 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0477240 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6437078 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168708 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485157 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430489 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005786 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005952 :DIS : CHARGE DISTANCE ( 0.0005952 for atom 2 spin 1) 0.0005869 :BIG check (qbig,qrms,qtot) 0.198D-03 0.415D-03 0.587D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77550 DISTAN 0.105D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.372D-02 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Block 1 0.234D+01 :INFO : Block 2 0.764D+00 :INFO : Block 3 0.951D+00 :INFO : Dynamic rescale 0.336D+01 :INFO : Number of Memory Steps 8 Skipping 121 :INFO : Reduction 1.1014 Expected 0.1484 Next 0.1288 All 1.1108 :INFO : Bounds 0.572D-01 0.200D+00 0.777D+00 0.572D-01 :DIRM : MEMORY 8/8 RESCALE 3.356 RED 1.101 PRED 0.148 NEXT 0.129 :INFO : DMIXM and Projections 0.572D-01 0.129D+00 :DIRP : |BROYD|= 0.825D-04 |PRATT|= 0.102D-03 ANGLE= 118.2 DEGREES :DIRB : |BROYD|= 0.279D-03 |PRATT|= 0.417D-03 ANGLE= 124.8 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168749 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485228 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430397 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631186 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.955 0.000 0.000 366.955 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.955 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.955000000 partial forces ------- FeSe.scf0 -------- --------- :ITE145:145. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31473E+00 :EFG001: EFG = 0.47455 *10**21 V / m**2 V20 TOT/SRF= 0.41098 -0.05011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23728 0.00000 0.00000 -0.23728 0.00000 0.00000 0.00000 -0.23728 0.00000 0.00000 -0.23728 0.00000 0.00000 0.00000 0.47455 0.00000 0.00000 0.47455 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.44336 *10**21 V / m**2 V20 TOT/SRF= -3.84807 0.00933 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22168 0.00000 0.00000 2.22168 0.00000 0.00000 0.00000 2.22168 0.00000 0.00000 2.22168 0.00000 0.00000 0.00000 -4.44336 0.00000 0.00000 -4.44336 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.192 0.000 0.000 1790.192 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487302E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487302E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460414E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460414E-03 :DEN : DENSITY INTEGRALS = -6223.865744 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65653 0.65092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42489 -0.65653 -0.76836 v5,v5c,v5x 0.17178 0.65092 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693727 -3.5693727 -3.5608980 -3.5608980 -3.5575043 :EIG00006: -3.5556231 -3.1244718 -3.1244113 -3.1239629 -3.1239420 :EIG00011: -3.1234604 -3.1234604 -3.1234129 -3.1234129 -3.1227228 :EIG00016: -3.1226795 -0.6613546 -0.5701593 -0.0390354 0.0790925 :EIG00021: 0.0954954 0.0954954 0.1523928 0.1592940 0.1592940 :EIG00026: 0.2853651 0.2878338 0.3305214 0.3455588 0.3455588 :EIG00031: 0.3795630 0.4271658 0.5278088 0.5278088 0.5880433 :EIG00036: 0.7364192 0.7983411 0.8923317 0.8923317 0.9149901 :EIG00041: 1.2863381 1.3448209 1.3572678 1.3694785 1.3755270 :EIG00046: 1.3796521 1.3796521 1.4297678 1.4671705 1.4671705 :EIG00051: 1.5864084 1.5864084 1.6774196 1.7094349 1.8899998 :EIG00056: 1.9657697 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082646 0.146890 2.00000000 :BAN00023: 23 0.101121 0.159678 2.00000000 :BAN00024: 24 0.121891 0.179512 2.00000000 :BAN00025: 25 0.157487 0.241784 2.00000000 :BAN00026: 26 0.202945 0.289203 2.00000000 :BAN00027: 27 0.223854 0.300928 2.00000000 :BAN00028: 28 0.226050 0.330521 1.99931593 :BAN00029: 29 0.270007 0.359414 1.92618349 :BAN00030: 30 0.270007 0.359414 1.85897176 :BAN00031: 31 0.307384 0.454376 0.11880249 :BAN00032: 32 0.307649 0.455582 0.09672634 :BAN00033: 33 0.393897 0.527809 0.00000000 :BAN00034: 34 0.393897 0.527809 0.00000000 :BAN00035: 35 0.588043 0.851763 0.00000000 :BAN00036: 36 0.695190 0.862252 0.00000000 :BAN00037: 37 0.771446 0.970840 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83029 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048616 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1825 0.0345 2.1280 4.3100 0.0000 1.3849 1.2357 1.2380 2.3240 0.0000 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: 0.0621 -0.6221 6.0473 -3.5327 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0518 0.3907 0.1034 6.1264 0.2525 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.495382 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.644135 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184210.0436 0.0108 0.7444 1.4398 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0781 2.1697 0.0996 0.0618 0.2135 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.474412 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167776188 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5184412256 = 26.1879953392 sum_i Sigma_oo(i)*n(i)/2= 81.9416826178 *n/2= 82.0005547407 :EORB -0.658858592146 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460277880 Ry :2S 001: 2S -59.384830702 Ry :2PP001: 2P* -51.086973146 Ry :2P 001: 2P -50.169556726 Ry :3S 001: 3S -6.055650749 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.258 0.000 0.000 -1423.258 :1S 002: 1S -918.028504268 Ry :2S 002: 2S -117.294174178 Ry :2PP002: 2P* -105.141772340 Ry :2P 002: 2P -102.072390434 Ry :3S 002: 3S -14.906912794 Ry :3PP002: 3P* -10.751610394 Ry :3P 002: 3P -10.320049541 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800340 0.000000 14883.075343 14888.875683 :RTO002: 2 54.280257 0.000000 39112.309402 39166.589658 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144567 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476827 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6437375 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168749 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485228 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430397 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006130 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006294 :DIS : CHARGE DISTANCE ( 0.0006294 for atom 2 spin 1) 0.0006212 :BIG check (qbig,qrms,qtot) 0.210D-03 0.439D-03 0.621D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77552 DISTAN 0.111D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.396D-02 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Block 1 0.235D+01 :INFO : Block 2 0.766D+00 :INFO : Block 3 0.948D+00 :INFO : Dynamic rescale 0.336D+01 :INFO : Number of Memory Steps 8 Skipping 122 :INFO : Reduction 1.0616 Expected 0.1288 Next 0.1213 All 1.0626 :INFO : Bounds 0.538D-01 0.200D+00 0.824D+00 0.538D-01 :DIRM : MEMORY 8/8 RESCALE 3.363 RED 1.062 PRED 0.129 NEXT 0.121 :INFO : DMIXM and Projections 0.538D-01 0.121D+00 :DIRP : |BROYD|= 0.414D-04 |PRATT|= 0.102D-03 ANGLE= 141.3 DEGREES :DIRB : |BROYD|= 0.141D-03 |PRATT|= 0.417D-03 ANGLE= 134.2 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168824 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485273 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430315 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631178 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.934 0.000 0.000 366.934 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.934 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.934000000 partial forces ------- FeSe.scf0 -------- --------- :ITE146:146. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31473E+00 :EFG001: EFG = 0.47548 *10**21 V / m**2 V20 TOT/SRF= 0.41178 -0.05010 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23774 0.00000 0.00000 -0.23774 0.00000 0.00000 0.00000 -0.23774 0.00000 0.00000 -0.23774 0.00000 0.00000 0.00000 0.47548 0.00000 0.00000 0.47548 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.44421 *10**21 V / m**2 V20 TOT/SRF= -3.84880 0.00932 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22210 0.00000 0.00000 2.22210 0.00000 0.00000 0.00000 2.22210 0.00000 0.00000 2.22210 0.00000 0.00000 0.00000 -4.44421 0.00000 0.00000 -4.44421 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.206 0.000 0.000 1790.206 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487484E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487484E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460422E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460422E-03 :DEN : DENSITY INTEGRALS = -6223.865365 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65653 0.65092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42489 -0.65653 -0.76836 v5,v5c,v5x 0.17178 0.65092 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693699 -3.5693699 -3.5608952 -3.5608952 -3.5575051 :EIG00006: -3.5556240 -3.1244787 -3.1244182 -3.1239697 -3.1239488 :EIG00011: -3.1234668 -3.1234668 -3.1234192 -3.1234192 -3.1227290 :EIG00016: -3.1226857 -0.6613562 -0.5701616 -0.0390351 0.0790949 :EIG00021: 0.0954955 0.0954955 0.1523968 0.1592932 0.1592932 :EIG00026: 0.2853650 0.2878332 0.3305250 0.3455595 0.3455595 :EIG00031: 0.3795665 0.4271647 0.5278071 0.5278071 0.5880431 :EIG00036: 0.7364203 0.7983404 0.8923326 0.8923326 0.9149886 :EIG00041: 1.2863369 1.3448201 1.3572667 1.3694772 1.3755273 :EIG00046: 1.3796540 1.3796540 1.4297670 1.4671688 1.4671688 :EIG00051: 1.5864069 1.5864069 1.6774198 1.7094347 1.8899997 :EIG00056: 1.9657702 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082646 0.146890 2.00000000 :BAN00023: 23 0.101122 0.159681 2.00000000 :BAN00024: 24 0.121892 0.179511 2.00000000 :BAN00025: 25 0.157486 0.241787 2.00000000 :BAN00026: 26 0.202946 0.289203 2.00000000 :BAN00027: 27 0.223856 0.300927 2.00000000 :BAN00028: 28 0.226052 0.330525 1.99930500 :BAN00029: 29 0.270008 0.359415 1.92618783 :BAN00030: 30 0.270008 0.359415 1.85897175 :BAN00031: 31 0.307385 0.454376 0.11880704 :BAN00032: 32 0.307650 0.455582 0.09672837 :BAN00033: 33 0.393898 0.527807 0.00000000 :BAN00034: 34 0.393898 0.527807 0.00000000 :BAN00035: 35 0.588043 0.851763 0.00000000 :BAN00036: 36 0.695190 0.862252 0.00000000 :BAN00037: 37 0.771446 0.970840 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83029 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048596 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1825 0.0345 2.1280 4.3100 0.0000 1.3849 1.2357 1.2380 2.3240 0.0000 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: 0.0621 -0.6221 6.0473 -3.5327 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0518 0.3907 0.1034 6.1264 0.2525 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.494372 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.644152 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184210.0436 0.0108 0.7444 1.4398 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0781 2.1697 0.0996 0.0618 0.2135 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.474380 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167876599 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5184412256 = 26.1879953392 sum_i Sigma_oo(i)*n(i)/2= 81.9416826178 *n/2= 82.0005547407 :EORB -0.658858592146 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460277872 Ry :2S 001: 2S -59.384831688 Ry :2PP001: 2P* -51.086974068 Ry :2P 001: 2P -50.169557653 Ry :3S 001: 3S -6.055649356 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.280 0.000 0.000 -1423.280 :1S 002: 1S -918.028512620 Ry :2S 002: 2S -117.294181933 Ry :2PP002: 2P* -105.141780189 Ry :2P 002: 2P -102.072398270 Ry :3S 002: 3S -14.906919475 Ry :3PP002: 3P* -10.751617056 Ry :3P 002: 3P -10.320056175 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800300 0.000000 14883.075396 14888.875695 :RTO002: 2 54.280322 0.000000 39112.309420 39166.589742 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144634 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476625 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6437543 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168824 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485273 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430315 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006325 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006507 :DIS : CHARGE DISTANCE ( 0.0006507 for atom 2 spin 1) 0.0006416 :BIG check (qbig,qrms,qtot) 0.217D-03 0.454D-03 0.642D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77551 DISTAN 0.115D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.408D-02 % :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Block 1 0.235D+01 :INFO : Block 2 0.769D+00 :INFO : Block 3 0.941D+00 :INFO : Dynamic rescale 0.337D+01 :INFO : Number of Memory Steps 8 Skipping 123 :INFO : Reduction 1.0349 Expected 0.1213 Next 0.1025 All 1.0327 :INFO : Bounds 0.521D-01 0.200D+00 0.976D+00 0.521D-01 :DIRM : MEMORY 8/8 RESCALE 3.366 RED 1.035 PRED 0.121 NEXT 0.102 :INFO : DMIXM and Projections 0.521D-01 0.102D+00 :DIRP : |BROYD|= 0.784D-04 |PRATT|= 0.102D-03 ANGLE= 44.7 DEGREES :DIRB : |BROYD|= 0.234D-03 |PRATT|= 0.417D-03 ANGLE= 48.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168652 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485195 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430479 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631174 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.926 0.000 0.000 366.926 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.926 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.926000000 partial forces ------- FeSe.scf0 -------- --------- :ITE147:147. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31472E+00 :EFG001: EFG = 0.47354 *10**21 V / m**2 V20 TOT/SRF= 0.41010 -0.05011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23677 0.00000 0.00000 -0.23677 0.00000 0.00000 0.00000 -0.23677 0.00000 0.00000 -0.23677 0.00000 0.00000 0.00000 0.47354 0.00000 0.00000 0.47354 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.44186 *10**21 V / m**2 V20 TOT/SRF= -3.84676 0.00933 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22093 0.00000 0.00000 2.22093 0.00000 0.00000 0.00000 2.22093 0.00000 0.00000 2.22093 0.00000 0.00000 0.00000 -4.44186 0.00000 0.00000 -4.44186 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.165 0.000 0.000 1790.165 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487368E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487368E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460394E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460394E-03 :DEN : DENSITY INTEGRALS = -6223.866272 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65653 0.65092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42489 -0.65653 -0.76836 v5,v5c,v5x 0.17178 0.65092 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693733 -3.5693733 -3.5608985 -3.5608985 -3.5575048 :EIG00006: -3.5556237 -3.1244646 -3.1244042 -3.1239557 -3.1239348 :EIG00011: -3.1234536 -3.1234536 -3.1234060 -3.1234060 -3.1227161 :EIG00016: -3.1226728 -0.6613531 -0.5701574 -0.0390349 0.0790924 :EIG00021: 0.0954953 0.0954953 0.1523918 0.1592946 0.1592946 :EIG00026: 0.2853643 0.2878334 0.3305206 0.3455583 0.3455583 :EIG00031: 0.3795621 0.4271666 0.5278096 0.5278096 0.5880434 :EIG00036: 0.7364189 0.7983411 0.8923319 0.8923319 0.9149900 :EIG00041: 1.2863389 1.3448211 1.3572688 1.3694791 1.3755267 :EIG00046: 1.3796513 1.3796513 1.4297683 1.4671711 1.4671711 :EIG00051: 1.5864092 1.5864092 1.6774179 1.7094350 1.8899993 :EIG00056: 1.9657698 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082646 0.146891 2.00000000 :BAN00023: 23 0.101121 0.159677 2.00000000 :BAN00024: 24 0.121891 0.179512 2.00000000 :BAN00025: 25 0.157488 0.241784 2.00000000 :BAN00026: 26 0.202944 0.289203 2.00000000 :BAN00027: 27 0.223853 0.300928 2.00000000 :BAN00028: 28 0.226049 0.330521 1.99931675 :BAN00029: 29 0.270006 0.359414 1.92618300 :BAN00030: 30 0.270006 0.359414 1.85897362 :BAN00031: 31 0.307383 0.454376 0.11880136 :BAN00032: 32 0.307648 0.455583 0.09672527 :BAN00033: 33 0.393897 0.527810 0.00000000 :BAN00034: 34 0.393897 0.527810 0.00000000 :BAN00035: 35 0.588043 0.851763 0.00000000 :BAN00036: 36 0.695190 0.862253 0.00000000 :BAN00037: 37 0.771446 0.970840 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83029 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048627 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1825 0.0345 2.1280 4.3100 0.0000 1.3849 1.2357 1.2380 2.3240 0.0000 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: 0.0621 -0.6221 6.0473 -3.5327 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0518 0.3907 0.1034 6.1264 0.2525 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.495389 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.644124 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184210.0436 0.0108 0.7444 1.4397 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0781 2.1697 0.0996 0.0618 0.2135 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.474430 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167640481 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5184412256 = 26.1879953392 sum_i Sigma_oo(i)*n(i)/2= 81.9416826178 *n/2= 82.0005547407 :EORB -0.658858592146 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460271889 Ry :2S 001: 2S -59.384827922 Ry :2PP001: 2P* -51.086969925 Ry :2P 001: 2P -50.169553545 Ry :3S 001: 3S -6.055651208 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.232 0.000 0.000 -1423.232 :1S 002: 1S -918.028493520 Ry :2S 002: 2S -117.294164175 Ry :2PP002: 2P* -105.141762174 Ry :2P 002: 2P -102.072380291 Ry :3S 002: 3S -14.906905633 Ry :3PP002: 3P* -10.751603263 Ry :3P 002: 3P -10.320042476 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800361 0.000000 14883.075596 14888.875957 :RTO002: 2 54.280180 0.000000 39112.309304 39166.589484 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144561 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476936 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6437268 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168652 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485195 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430479 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006016 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006144 :DIS : CHARGE DISTANCE ( 0.0006144 for atom 2 spin 1) 0.0006080 :BIG check (qbig,qrms,qtot) 0.205D-03 0.430D-03 0.608D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77553 DISTAN 0.109D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.389D-02 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Block 1 0.236D+01 :INFO : Block 2 0.772D+00 :INFO : Block 3 0.936D+00 :INFO : Dynamic rescale 0.337D+01 :INFO : Number of Memory Steps 8 Skipping 124 :INFO : Reduction 0.9470 Expected 0.1025 Next 0.0321 All 0.9515 :INFO : Bounds 0.548D-01 0.200D+00 0.311D+01 0.548D-01 :DIRM : MEMORY 8/8 RESCALE 3.369 RED 0.947 PRED 0.102 NEXT 0.032 :INFO : DMIXM and Projections 0.548D-01 0.321D-01 :DIRP : |BROYD|= 0.192D-03 |PRATT|= 0.101D-03 ANGLE= 43.4 DEGREES :DIRB : |BROYD|= 0.598D-03 |PRATT|= 0.417D-03 ANGLE= 48.6 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168296 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484963 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430889 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631180 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.933 0.000 0.000 366.933 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.933 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.933000000 partial forces ------- FeSe.scf0 -------- --------- :ITE148:148. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31471E+00 :EFG001: EFG = 0.46910 *10**21 V / m**2 V20 TOT/SRF= 0.40625 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23455 0.00000 0.00000 -0.23455 0.00000 0.00000 0.00000 -0.23455 0.00000 0.00000 -0.23455 0.00000 0.00000 0.00000 0.46910 0.00000 0.00000 0.46910 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.43651 *10**21 V / m**2 V20 TOT/SRF= -3.84213 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21826 0.00000 0.00000 2.21826 0.00000 0.00000 0.00000 2.21826 0.00000 0.00000 2.21826 0.00000 0.00000 0.00000 -4.43651 0.00000 0.00000 -4.43651 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.981 0.000 0.000 1789.981 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487117E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487117E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460290E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460290E-03 :DEN : DENSITY INTEGRALS = -6223.866865 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65655 0.65094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42491 -0.65655 -0.76836 v5,v5c,v5x 0.17180 0.65094 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75323 -0.67782 v5,v5c,v5x 0.07540 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693890 -3.5693890 -3.5609142 -3.5609142 -3.5575111 :EIG00006: -3.5556300 -3.1244434 -3.1243829 -3.1239344 -3.1239135 :EIG00011: -3.1234343 -3.1234343 -3.1233868 -3.1233868 -3.1226975 :EIG00016: -3.1226542 -0.6613459 -0.5701477 -0.0390360 0.0790829 :EIG00021: 0.0954920 0.0954920 0.1523743 0.1592968 0.1592968 :EIG00026: 0.2853578 0.2878294 0.3305035 0.3455504 0.3455504 :EIG00031: 0.3795446 0.4271700 0.5278126 0.5278126 0.5880437 :EIG00036: 0.7364133 0.7983414 0.8923287 0.8923287 0.9149936 :EIG00041: 1.2863425 1.3448230 1.3572733 1.3694828 1.3755250 :EIG00046: 1.3796440 1.3796440 1.4297712 1.4671762 1.4671762 :EIG00051: 1.5864138 1.5864138 1.6774139 1.7094348 1.8899983 :EIG00056: 1.9657666 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082644 0.146892 2.00000000 :BAN00023: 23 0.101115 0.159660 2.00000000 :BAN00024: 24 0.121887 0.179513 2.00000000 :BAN00025: 25 0.157490 0.241769 2.00000000 :BAN00026: 26 0.202934 0.289196 2.00000000 :BAN00027: 27 0.223840 0.300926 2.00000000 :BAN00028: 28 0.226038 0.330503 1.99935373 :BAN00029: 29 0.269995 0.359406 1.92616956 :BAN00030: 30 0.269995 0.359406 1.85898375 :BAN00031: 31 0.307372 0.454374 0.11878633 :BAN00032: 32 0.307637 0.455581 0.09671619 :BAN00033: 33 0.393887 0.527813 0.00000000 :BAN00034: 34 0.393887 0.527813 0.00000000 :BAN00035: 35 0.588044 0.851763 0.00000000 :BAN00036: 36 0.695188 0.862253 0.00000000 :BAN00037: 37 0.771446 0.970839 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83028 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048732 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1826 0.0345 2.1280 4.3100 0.0000 1.3848 1.2357 1.2380 2.3240 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0518 0.3907 0.1034 6.1265 0.2525 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.497886 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.644046 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184110.0436 0.0108 0.7444 1.4397 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0781 2.1696 0.0996 0.0618 0.2135 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.474348 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167495918 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5184412256 = 26.1879953392 sum_i Sigma_oo(i)*n(i)/2= 81.9416826178 *n/2= 82.0005547407 :EORB -0.658858592146 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460275460 Ry :2S 001: 2S -59.384832826 Ry :2PP001: 2P* -51.086974495 Ry :2P 001: 2P -50.169558147 Ry :3S 001: 3S -6.055663353 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.069 0.000 0.000 -1423.069 :1S 002: 1S -918.028482857 Ry :2S 002: 2S -117.294151526 Ry :2PP002: 2P* -105.141750029 Ry :2P 002: 2P -102.072368075 Ry :3S 002: 3S -14.906885324 Ry :3PP002: 3P* -10.751583009 Ry :3P 002: 3P -10.320022111 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800518 0.000000 14883.076145 14888.876663 :RTO002: 2 54.279885 0.000000 39112.309419 39166.589304 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144019 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0477991 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6436484 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168296 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484963 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430889 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005141 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005074 :DIS : CHARGE DISTANCE ( 0.0005141 for atom 1 spin 1) 0.0005107 :BIG check (qbig,qrms,qtot) 0.171D-03 0.361D-03 0.511D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77558 DISTAN 0.913D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.333D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.236D+01 :INFO : Block 2 0.776D+00 :INFO : Block 3 0.929D+00 :INFO : Dynamic rescale 0.336D+01 :INFO : Number of Memory Steps 8 Skipping 125 :INFO : Reduction 0.8479 Expected 0.0321 Next 0.0368 All 0.8550 :INFO : Bounds 0.641D-01 0.200D+00 0.272D+01 0.641D-01 :DIRM : MEMORY 8/8 RESCALE 3.360 RED 0.848 PRED 0.032 NEXT 0.037 :INFO : DMIXM and Projections 0.641D-01 0.368D-01 :DIRP : |BROYD|= 0.842D-04 |PRATT|= 0.994D-04 ANGLE= 36.4 DEGREES :DIRB : |BROYD|= 0.330D-03 |PRATT|= 0.417D-03 ANGLE= 42.8 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168184 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484832 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431076 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631202 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.912 0.000 0.000 366.912 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.912 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.912000000 partial forces ------- FeSe.scf0 -------- --------- :ITE149:149. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31470E+00 :EFG001: EFG = 0.46692 *10**21 V / m**2 V20 TOT/SRF= 0.40437 -0.05016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23346 0.00000 0.00000 -0.23346 0.00000 0.00000 0.00000 -0.23346 0.00000 0.00000 -0.23346 0.00000 0.00000 0.00000 0.46692 0.00000 0.00000 0.46692 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.43544 *10**21 V / m**2 V20 TOT/SRF= -3.84120 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21772 0.00000 0.00000 2.21772 0.00000 0.00000 0.00000 2.21772 0.00000 0.00000 2.21772 0.00000 0.00000 0.00000 -4.43544 0.00000 0.00000 -4.43544 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.926 0.000 0.000 1789.926 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486903E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486903E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460128E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460128E-03 :DEN : DENSITY INTEGRALS = -6223.867134 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65657 0.65095 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65657 -0.76836 v5,v5c,v5x 0.17180 0.65095 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693978 -3.5693978 -3.5609230 -3.5609230 -3.5575113 :EIG00006: -3.5556302 -3.1244342 -3.1243737 -3.1239252 -3.1239043 :EIG00011: -3.1234257 -3.1234257 -3.1233782 -3.1233782 -3.1226890 :EIG00016: -3.1226457 -0.6613422 -0.5701427 -0.0390367 0.0790769 :EIG00021: 0.0954907 0.0954907 0.1523637 0.1592981 0.1592981 :EIG00026: 0.2853564 0.2878292 0.3304931 0.3455471 0.3455471 :EIG00031: 0.3795343 0.4271725 0.5278150 0.5278150 0.5880444 :EIG00036: 0.7364107 0.7983422 0.8923265 0.8923265 0.9149964 :EIG00041: 1.2863452 1.3448246 1.3572761 1.3694850 1.3755246 :EIG00046: 1.3796397 1.3796397 1.4297725 1.4671798 1.4671798 :EIG00051: 1.5864172 1.5864172 1.6774149 1.7094354 1.8899997 :EIG00056: 1.9657649 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082643 0.146893 2.00000000 :BAN00023: 23 0.101112 0.159649 2.00000000 :BAN00024: 24 0.121885 0.179513 2.00000000 :BAN00025: 25 0.157491 0.241760 2.00000000 :BAN00026: 26 0.202929 0.289194 2.00000000 :BAN00027: 27 0.223832 0.300927 2.00000000 :BAN00028: 28 0.226032 0.330493 1.99937787 :BAN00029: 29 0.269991 0.359403 1.92615717 :BAN00030: 30 0.269991 0.359403 1.85898238 :BAN00031: 31 0.307367 0.454374 0.11877335 :BAN00032: 32 0.307633 0.455581 0.09670922 :BAN00033: 33 0.393882 0.527815 0.00000000 :BAN00034: 34 0.393882 0.527815 0.00000000 :BAN00035: 35 0.588044 0.851764 0.00000000 :BAN00036: 36 0.695188 0.862254 0.00000000 :BAN00037: 37 0.771445 0.970838 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83027 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048788 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1827 0.0345 2.1280 4.3100 0.0000 1.3848 1.2358 1.2380 2.3240 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0518 0.3907 0.1034 6.1266 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.500219 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.644004 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184010.0436 0.0108 0.7444 1.4397 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0781 2.1695 0.0996 0.0618 0.2135 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.474154 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167442649 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5184412256 = 26.1879953392 sum_i Sigma_oo(i)*n(i)/2= 81.9416826178 *n/2= 82.0005547407 :EORB -0.658858592146 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460274982 Ry :2S 001: 2S -59.384832834 Ry :2PP001: 2P* -51.086974339 Ry :2P 001: 2P -50.169558007 Ry :3S 001: 3S -6.055668959 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.010 0.000 0.000 -1423.010 :1S 002: 1S -918.028479054 Ry :2S 002: 2S -117.294147403 Ry :2PP002: 2P* -105.141746094 Ry :2P 002: 2P -102.072364114 Ry :3S 002: 3S -14.906876408 Ry :3PP002: 3P* -10.751574100 Ry :3P 002: 3P -10.320013116 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800612 0.000000 14883.076079 14888.876691 :RTO002: 2 54.279762 0.000000 39112.309636 39166.589398 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143736 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0478546 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6436071 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168184 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484832 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431076 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004645 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004527 :DIS : CHARGE DISTANCE ( 0.0004645 for atom 1 spin 1) 0.0004586 :BIG check (qbig,qrms,qtot) 0.155D-03 0.324D-03 0.459D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77559 DISTAN 0.820D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.301D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.256D+01 :INFO : Block 2 0.782D+00 :INFO : Block 3 0.908D+00 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 126 :INFO : Reduction 0.9008 Expected 0.0368 Next 0.1042 All 0.9032 :INFO : Bounds 0.710D-01 0.200D+00 0.959D+00 0.710D-01 :DIRM : MEMORY 8/8 RESCALE 3.647 RED 0.901 PRED 0.037 NEXT 0.104 :INFO : DMIXM and Projections 0.710D-01 0.104D+00 :DIRP : |BROYD|= 0.787D-03 |PRATT|= 0.107D-03 ANGLE= 36.6 DEGREES :DIRB : |BROYD|= 0.300D-02 |PRATT|= 0.420D-03 ANGLE= 41.8 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167558 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483643 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432578 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631214 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.916 0.000 0.000 366.916 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.916 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.916000000 partial forces ------- FeSe.scf0 -------- --------- :ITE150:150. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31459E+00 :EFG001: EFG = 0.44660 *10**21 V / m**2 V20 TOT/SRF= 0.38676 -0.05043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22330 0.00000 0.00000 -0.22330 0.00000 0.00000 0.00000 -0.22330 0.00000 0.00000 -0.22330 0.00000 0.00000 0.00000 0.44660 0.00000 0.00000 0.44660 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 Se VCOUL-ZERO = 0.12972E+00 :EFG002: EFG = -4.43109 *10**21 V / m**2 V20 TOT/SRF= -3.83744 0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21554 0.00000 0.00000 2.21554 0.00000 0.00000 0.00000 2.21554 0.00000 0.00000 2.21554 0.00000 0.00000 0.00000 -4.43109 0.00000 0.00000 -4.43109 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.262 0.000 0.000 1790.262 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484342E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484342E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458568E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458568E-03 :DEN : DENSITY INTEGRALS = -6223.870398 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65675 0.65105 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42509 -0.65675 -0.76834 v5,v5c,v5x 0.17189 0.65105 -0.47916 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75320 -0.67781 v5,v5c,v5x 0.07539 0.75320 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694829 -3.5694829 -3.5610079 -3.5610079 -3.5575059 :EIG00006: -3.5556247 -3.1243477 -3.1242872 -3.1238389 -3.1238180 :EIG00011: -3.1233431 -3.1233431 -3.1232955 -3.1232955 -3.1226072 :EIG00016: -3.1225639 -0.6613149 -0.5701033 -0.0390455 0.0790138 :EIG00021: 0.0954749 0.0954749 0.1522575 0.1593054 0.1593054 :EIG00026: 0.2853463 0.2878311 0.3303896 0.3455172 0.3455172 :EIG00031: 0.3794339 0.4271966 0.5278366 0.5278366 0.5880456 :EIG00036: 0.7363806 0.7983503 0.8923028 0.8923028 0.9150217 :EIG00041: 1.2863729 1.3448423 1.3573001 1.3695052 1.3755218 :EIG00046: 1.3795951 1.3795951 1.4297812 1.4672138 1.4672138 :EIG00051: 1.5864493 1.5864493 1.6774202 1.7094373 1.8900064 :EIG00056: 1.9657491 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082634 0.146893 2.00000000 :BAN00023: 23 0.101072 0.159546 2.00000000 :BAN00024: 24 0.121860 0.179510 2.00000000 :BAN00025: 25 0.157498 0.241677 2.00000000 :BAN00026: 26 0.202882 0.289183 2.00000000 :BAN00027: 27 0.223758 0.300938 2.00000000 :BAN00028: 28 0.225980 0.330390 1.99961802 :BAN00029: 29 0.269946 0.359372 1.92605040 :BAN00030: 30 0.269946 0.359372 1.85899523 :BAN00031: 31 0.307326 0.454368 0.11867241 :BAN00032: 32 0.307591 0.455577 0.09666394 :BAN00033: 33 0.393838 0.527837 0.00000000 :BAN00034: 34 0.393838 0.527837 0.00000000 :BAN00035: 35 0.588046 0.851760 0.00000000 :BAN00036: 36 0.695192 0.862261 0.00000000 :BAN00037: 37 0.771444 0.970828 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83021 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42135 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049298 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1831 0.0345 2.1280 4.3101 0.0000 1.3847 1.2362 1.2382 2.3240 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0518 0.3908 0.1033 6.1269 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.525052 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643632 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0436 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0781 2.1692 0.0996 0.0618 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.471645 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166996853 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5184412256 = 26.1879953392 sum_i Sigma_oo(i)*n(i)/2= 81.9416826178 *n/2= 82.0005547407 :EORB -0.658858592146 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460259154 Ry :2S 001: 2S -59.384823100 Ry :2PP001: 2P* -51.086962771 Ry :2P 001: 2P -50.169546622 Ry :3S 001: 3S -6.055720254 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.975 0.000 0.000 -1422.975 :1S 002: 1S -918.028408414 Ry :2S 002: 2S -117.294083094 Ry :2PP002: 2P* -105.141681686 Ry :2P 002: 2P -102.072299721 Ry :3S 002: 3S -14.906791144 Ry :3PP002: 3P* -10.751488881 Ry :3P 002: 3P -10.319927504 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801516 0.000000 14883.074696 14888.876211 :RTO002: 2 54.278869 0.000000 39112.311077 39166.589945 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140977 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483649 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432348 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167558 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483643 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432578 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000277 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000235 :DIS : CHARGE DISTANCE ( 0.0000277 for atom 1 spin 1) 0.0000256 :BIG check (qbig,qrms,qtot) 0.924D-05 0.182D-04 0.256D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77557 DISTAN 0.159D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.252D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.241D+01 :INFO : Block 2 0.780D+00 :INFO : Block 3 0.919D+00 :INFO : Dynamic rescale 0.343D+01 :INFO : Number of Memory Steps 8 Skipping 127 :INFO : Reduction 0.1497 Expected 0.1042 Next 0.9716 All 0.0940 :INFO : Bounds 0.142D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.429 RED 0.150 PRED 0.104 NEXT 0.972 :INFO : DMIXM and Projections 0.103D+00 0.972D+00 :DIRP : |BROYD|= 0.397D-04 |PRATT|= 0.284D-04 ANGLE= 19.1 DEGREES :DIRB : |BROYD|= 0.771D-04 |PRATT|= 0.570D-04 ANGLE= 27.7 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167600 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483629 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432571 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631318 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.287 0.000 0.000 367.287 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.287 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.287000000 partial forces ------- FeSe.scf0 -------- --------- :ITE151:151. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31459E+00 :EFG001: EFG = 0.44594 *10**21 V / m**2 V20 TOT/SRF= 0.38620 -0.05043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22297 0.00000 0.00000 -0.22297 0.00000 0.00000 0.00000 -0.22297 0.00000 0.00000 -0.22297 0.00000 0.00000 0.00000 0.44594 0.00000 0.00000 0.44594 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 Se VCOUL-ZERO = 0.12972E+00 :EFG002: EFG = -4.43244 *10**21 V / m**2 V20 TOT/SRF= -3.83861 0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21622 0.00000 0.00000 2.21622 0.00000 0.00000 0.00000 2.21622 0.00000 0.00000 2.21622 0.00000 0.00000 0.00000 -4.43244 0.00000 0.00000 -4.43244 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.314 0.000 0.000 1790.314 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484485E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484485E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458448E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458448E-03 :DEN : DENSITY INTEGRALS = -6223.870368 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65675 0.65105 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42509 -0.65675 -0.76834 v5,v5c,v5x 0.17189 0.65105 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75320 -0.67781 v5,v5c,v5x 0.07539 0.75320 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694845 -3.5694845 -3.5610095 -3.5610095 -3.5575044 :EIG00006: -3.5556232 -3.1243492 -3.1242887 -3.1238404 -3.1238195 :EIG00011: -3.1233440 -3.1233440 -3.1232964 -3.1232964 -3.1226079 :EIG00016: -3.1225647 -0.6613157 -0.5701042 -0.0390457 0.0790128 :EIG00021: 0.0954745 0.0954745 0.1522558 0.1593047 0.1593047 :EIG00026: 0.2853469 0.2878317 0.3303878 0.3455171 0.3455171 :EIG00031: 0.3794319 0.4271961 0.5278361 0.5278361 0.5880446 :EIG00036: 0.7363793 0.7983503 0.8923023 0.8923023 0.9150216 :EIG00041: 1.2863729 1.3448423 1.3573001 1.3695048 1.3755214 :EIG00046: 1.3795944 1.3795944 1.4297807 1.4672132 1.4672132 :EIG00051: 1.5864488 1.5864488 1.6774175 1.7094368 1.8900045 :EIG00056: 1.9657488 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082634 0.146892 2.00000000 :BAN00023: 23 0.101071 0.159545 2.00000000 :BAN00024: 24 0.121860 0.179510 2.00000000 :BAN00025: 25 0.157497 0.241676 2.00000000 :BAN00026: 26 0.202882 0.289184 2.00000000 :BAN00027: 27 0.223757 0.300938 2.00000000 :BAN00028: 28 0.225980 0.330388 1.99962275 :BAN00029: 29 0.269946 0.359372 1.92604807 :BAN00030: 30 0.269946 0.359372 1.85899375 :BAN00031: 31 0.307326 0.454368 0.11867136 :BAN00032: 32 0.307591 0.455576 0.09666407 :BAN00033: 33 0.393838 0.527836 0.00000000 :BAN00034: 34 0.393838 0.527836 0.00000000 :BAN00035: 35 0.588045 0.851760 0.00000000 :BAN00036: 36 0.695191 0.862260 0.00000000 :BAN00037: 37 0.771444 0.970827 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83021 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42118 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050640 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1846 0.0345 2.1279 4.3101 0.0000 1.3853 1.2356 1.2385 2.3252 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0515 0.3907 0.1032 6.1284 0.2522 0.0280 0.1463 :VZZ001: EFG INSIDE SPHERE 1 = 0.491565 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.642524 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.182510.0437 0.0108 0.7439 1.4387 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0781 2.1680 0.0996 0.0618 0.2130 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.473758 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169950235 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.567916614 = 26.1932441414 sum_i Sigma_oo(i)*n(i)/2= 81.974671553 *n/2= 82.01241082 :EORB -0.653328655222 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460255349 Ry :2S 001: 2S -59.384821593 Ry :2PP001: 2P* -51.086960970 Ry :2P 001: 2P -50.169544848 Ry :3S 001: 3S -6.055720765 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.016 0.000 0.000 -1423.016 :1S 002: 1S -918.028408414 Ry :2S 002: 2S -117.294083483 Ry :2PP002: 2P* -105.141682002 Ry :2P 002: 2P -102.072300047 Ry :3S 002: 3S -14.906792305 Ry :3PP002: 3P* -10.751490033 Ry :3P 002: 3P -10.319928666 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800809 0.000000 14883.074790 14888.875599 :RTO002: 2 54.278273 0.000000 39112.310918 39166.589190 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136319 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0497063 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6421262 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167600 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483629 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432571 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010071 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010190 :DIS : CHARGE DISTANCE ( 0.0010190 for atom 2 spin 1) 0.0010131 :BIG check (qbig,qrms,qtot) 0.340D-03 0.716D-03 0.101D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77558 DISTAN 0.174D-02 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.558D-02 % :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Block 1 0.240D+01 :INFO : Block 2 0.784D+00 :INFO : Block 3 0.913D+00 :INFO : Dynamic rescale 0.342D+01 :INFO : Number of Memory Steps 8 Skipping 128 :INFO : Reduction 17.4225 Expected 0.9716 Next 0.0468 All 19.9178 :INFO : Bounds 0.515D-01 0.200D+00 0.214D+01 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 3.416 RED 17.422 PRED 0.972 NEXT 0.047 :INFO : DMIXM and Projections 0.515D-01 0.468D-01 :DIRP : |BROYD|= 0.515D-04 |PRATT|= 0.154D-03 ANGLE= 125.8 DEGREES :DIRB : |BROYD|= 0.124D-03 |PRATT|= 0.567D-03 ANGLE= 120.6 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167512 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483588 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432656 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628695 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.298 0.000 0.000 367.298 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.298 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.298000000 partial forces ------- FeSe.scf0 -------- --------- :ITE152:152. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31459E+00 :EFG001: EFG = 0.44538 *10**21 V / m**2 V20 TOT/SRF= 0.38571 -0.05044 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22269 0.00000 0.00000 -0.22269 0.00000 0.00000 0.00000 -0.22269 0.00000 0.00000 -0.22269 0.00000 0.00000 0.00000 0.44538 0.00000 0.00000 0.44538 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 Se VCOUL-ZERO = 0.12972E+00 :EFG002: EFG = -4.43043 *10**21 V / m**2 V20 TOT/SRF= -3.83686 0.00946 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21521 0.00000 0.00000 2.21521 0.00000 0.00000 0.00000 2.21521 0.00000 0.00000 2.21521 0.00000 0.00000 0.00000 -4.43043 0.00000 0.00000 -4.43043 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.309 0.000 0.000 1790.309 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484351E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484351E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458510E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458510E-03 :DEN : DENSITY INTEGRALS = -6223.870509 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65676 0.65105 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42510 -0.65676 -0.76834 v5,v5c,v5x 0.17190 0.65105 -0.47916 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75320 -0.67781 v5,v5c,v5x 0.07539 0.75320 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694870 -3.5694870 -3.5610120 -3.5610120 -3.5575072 :EIG00006: -3.5556259 -3.1243440 -3.1242835 -3.1238352 -3.1238143 :EIG00011: -3.1233396 -3.1233396 -3.1232920 -3.1232920 -3.1226038 :EIG00016: -3.1225605 -0.6613142 -0.5701022 -0.0390460 0.0790112 :EIG00021: 0.0954735 0.0954735 0.1522528 0.1593051 0.1593051 :EIG00026: 0.2853447 0.2878302 0.3303850 0.3455151 0.3455151 :EIG00031: 0.3794292 0.4271972 0.5278368 0.5278368 0.5880447 :EIG00036: 0.7363784 0.7983502 0.8923018 0.8923018 0.9150221 :EIG00041: 1.2863737 1.3448428 1.3573009 1.3695058 1.3755213 :EIG00046: 1.3795928 1.3795928 1.4297813 1.4672145 1.4672145 :EIG00051: 1.5864501 1.5864501 1.6774175 1.7094367 1.8900047 :EIG00056: 1.9657483 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082633 0.146893 2.00000000 :BAN00023: 23 0.101070 0.159542 2.00000000 :BAN00024: 24 0.121859 0.179510 2.00000000 :BAN00025: 25 0.157498 0.241673 2.00000000 :BAN00026: 26 0.202880 0.289181 2.00000000 :BAN00027: 27 0.223754 0.300937 2.00000000 :BAN00028: 28 0.225977 0.330385 1.99962353 :BAN00029: 29 0.269944 0.359370 1.92604458 :BAN00030: 30 0.269944 0.359370 1.85899348 :BAN00031: 31 0.307323 0.454368 0.11866574 :BAN00032: 32 0.307589 0.455576 0.09665975 :BAN00033: 33 0.393836 0.527837 0.00000000 :BAN00034: 34 0.393836 0.527837 0.00000000 :BAN00035: 35 0.588045 0.851760 0.00000000 :BAN00036: 36 0.695191 0.862260 0.00000000 :BAN00037: 37 0.771444 0.970827 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83021 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42118 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050663 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1846 0.0345 2.1279 4.3101 0.0000 1.3853 1.2356 1.2385 2.3252 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0515 0.3907 0.1032 6.1284 0.2522 0.0280 0.1463 :VZZ001: EFG INSIDE SPHERE 1 = 0.491467 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.642506 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.182510.0437 0.0108 0.7439 1.4386 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0781 2.1680 0.0996 0.0618 0.2130 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.473854 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169909685 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.567916614 = 26.1932441414 sum_i Sigma_oo(i)*n(i)/2= 81.974671553 *n/2= 82.01241082 :EORB -0.653328655222 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460257437 Ry :2S 001: 2S -59.384823045 Ry :2PP001: 2P* -51.086962461 Ry :2P 001: 2P -50.169546335 Ry :3S 001: 3S -6.055723255 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.994 0.000 0.000 -1422.994 :1S 002: 1S -918.028405707 Ry :2S 002: 2S -117.294080267 Ry :2PP002: 2P* -105.141678903 Ry :2P 002: 2P -102.072296931 Ry :3S 002: 3S -14.906787524 Ry :3PP002: 3P* -10.751485269 Ry :3P 002: 3P -10.319923881 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800846 0.000000 14883.074871 14888.875716 :RTO002: 2 54.278209 0.000000 39112.311006 39166.589215 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136194 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0497301 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6421087 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167512 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483588 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432656 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010261 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010421 :DIS : CHARGE DISTANCE ( 0.0010421 for atom 2 spin 1) 0.0010341 :BIG check (qbig,qrms,qtot) 0.347D-03 0.731D-03 0.103D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77559 DISTAN 0.178D-02 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.569D-02 % :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Block 1 0.239D+01 :INFO : Block 2 0.789D+00 :INFO : Block 3 0.906D+00 :INFO : Dynamic rescale 0.340D+01 :INFO : Number of Memory Steps 8 Skipping 129 :INFO : Reduction 1.0217 Expected 0.0468 Next 0.0364 All 1.0209 :INFO : Bounds 0.504D-01 0.200D+00 0.275D+01 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 3.402 RED 1.022 PRED 0.047 NEXT 0.036 :INFO : DMIXM and Projections 0.504D-01 0.364D-01 :DIRP : |BROYD|= 0.106D-03 |PRATT|= 0.154D-03 ANGLE= 67.0 DEGREES :DIRB : |BROYD|= 0.197D-03 |PRATT|= 0.567D-03 ANGLE= 67.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167635 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483621 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432562 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628700 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.315 0.000 0.000 367.315 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.315 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.315000000 partial forces ------- FeSe.scf0 -------- --------- :ITE153:153. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.44527 *10**21 V / m**2 V20 TOT/SRF= 0.38561 -0.05044 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22263 0.00000 0.00000 -0.22263 0.00000 0.00000 0.00000 -0.22263 0.00000 0.00000 -0.22263 0.00000 0.00000 0.00000 0.44527 0.00000 0.00000 0.44527 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 Se VCOUL-ZERO = 0.12972E+00 :EFG002: EFG = -4.43492 *10**21 V / m**2 V20 TOT/SRF= -3.84075 0.00944 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21746 0.00000 0.00000 2.21746 0.00000 0.00000 0.00000 2.21746 0.00000 0.00000 2.21746 0.00000 0.00000 0.00000 -4.43492 0.00000 0.00000 -4.43492 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.195 0.000 0.000 1790.195 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484734E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484734E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458228E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458228E-03 :DEN : DENSITY INTEGRALS = -6223.870438 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65675 0.65104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42509 -0.65675 -0.76834 v5,v5c,v5x 0.17189 0.65104 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75320 -0.67781 v5,v5c,v5x 0.07539 0.75320 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694854 -3.5694854 -3.5610104 -3.5610104 -3.5575006 :EIG00006: -3.5556194 -3.1243503 -3.1242898 -3.1238416 -3.1238207 :EIG00011: -3.1233441 -3.1233441 -3.1232965 -3.1232965 -3.1226077 :EIG00016: -3.1225644 -0.6613154 -0.5701041 -0.0390453 0.0790127 :EIG00021: 0.0954756 0.0954756 0.1522552 0.1593051 0.1593051 :EIG00026: 0.2853494 0.2878335 0.3303867 0.3455184 0.3455184 :EIG00031: 0.3794305 0.4271953 0.5278360 0.5278360 0.5880450 :EIG00036: 0.7363794 0.7983509 0.8923022 0.8923022 0.9150221 :EIG00041: 1.2863726 1.3448418 1.3573006 1.3695042 1.3755210 :EIG00046: 1.3795954 1.3795954 1.4297810 1.4672125 1.4672125 :EIG00051: 1.5864479 1.5864479 1.6774163 1.7094373 1.8900041 :EIG00056: 1.9657484 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082635 0.146892 2.00000000 :BAN00023: 23 0.101071 0.159544 2.00000000 :BAN00024: 24 0.121860 0.179510 2.00000000 :BAN00025: 25 0.157498 0.241676 2.00000000 :BAN00026: 26 0.202883 0.289186 2.00000000 :BAN00027: 27 0.223757 0.300939 2.00000000 :BAN00028: 28 0.225981 0.330387 1.99962896 :BAN00029: 29 0.269948 0.359374 1.92604489 :BAN00030: 30 0.269948 0.359374 1.85898972 :BAN00031: 31 0.307328 0.454368 0.11867120 :BAN00032: 32 0.307593 0.455576 0.09666523 :BAN00033: 33 0.393838 0.527836 0.00000000 :BAN00034: 34 0.393838 0.527836 0.00000000 :BAN00035: 35 0.588045 0.851761 0.00000000 :BAN00036: 36 0.695191 0.862259 0.00000000 :BAN00037: 37 0.771443 0.970827 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83021 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42118 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050631 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1846 0.0345 2.1279 4.3101 0.0000 1.3853 1.2356 1.2385 2.3251 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0515 0.3907 0.1032 6.1284 0.2522 0.0280 0.1463 :VZZ001: EFG INSIDE SPHERE 1 = 0.492962 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.642529 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.182510.0437 0.0108 0.7439 1.4387 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0781 2.1680 0.0996 0.0618 0.2130 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.473543 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169936471 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.567916614 = 26.1932441414 sum_i Sigma_oo(i)*n(i)/2= 81.974671553 *n/2= 82.01241082 :EORB -0.653328655222 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460251482 Ry :2S 001: 2S -59.384820379 Ry :2PP001: 2P* -51.086959457 Ry :2P 001: 2P -50.169543361 Ry :3S 001: 3S -6.055720229 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.967 0.000 0.000 -1422.967 :1S 002: 1S -918.028406684 Ry :2S 002: 2S -117.294082446 Ry :2PP002: 2P* -105.141680833 Ry :2P 002: 2P -102.072298896 Ry :3S 002: 3S -14.906792740 Ry :3PP002: 3P* -10.751490461 Ry :3P 002: 3P -10.319929116 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800790 0.000000 14883.074870 14888.875660 :RTO002: 2 54.278267 0.000000 39112.310734 39166.589001 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136385 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0496974 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6421318 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167635 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483621 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432562 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010005 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010132 :DIS : CHARGE DISTANCE ( 0.0010132 for atom 2 spin 1) 0.0010069 :BIG check (qbig,qrms,qtot) 0.338D-03 0.712D-03 0.101D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77559 DISTAN 0.173D-02 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.553D-02 % :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Block 1 0.238D+01 :INFO : Block 2 0.793D+00 :INFO : Block 3 0.900D+00 :INFO : Dynamic rescale 0.338D+01 :INFO : Number of Memory Steps 8 Skipping 130 :INFO : Reduction 0.9714 Expected 0.0364 Next 0.0323 All 0.9722 :INFO : Bounds 0.519D-01 0.200D+00 0.310D+01 0.519D-01 :DIRM : MEMORY 8/8 RESCALE 3.385 RED 0.971 PRED 0.036 NEXT 0.032 :INFO : DMIXM and Projections 0.519D-01 0.323D-01 :DIRP : |BROYD|= 0.856D-04 |PRATT|= 0.153D-03 ANGLE= 78.9 DEGREES :DIRB : |BROYD|= 0.162D-03 |PRATT|= 0.567D-03 ANGLE= 83.6 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167657 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483634 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432538 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628693 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.228 0.000 0.000 367.228 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.228 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.228000000 partial forces ------- FeSe.scf0 -------- --------- :ITE154:154. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.44501 *10**21 V / m**2 V20 TOT/SRF= 0.38539 -0.05043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22251 0.00000 0.00000 -0.22251 0.00000 0.00000 0.00000 -0.22251 0.00000 0.00000 -0.22251 0.00000 0.00000 0.00000 0.44501 0.00000 0.00000 0.44501 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 Se VCOUL-ZERO = 0.12972E+00 :EFG002: EFG = -4.43787 *10**21 V / m**2 V20 TOT/SRF= -3.84331 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21894 0.00000 0.00000 2.21894 0.00000 0.00000 0.00000 2.21894 0.00000 0.00000 2.21894 0.00000 0.00000 0.00000 -4.43787 0.00000 0.00000 -4.43787 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.945 0.000 0.000 1789.945 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485171E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485171E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457994E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457994E-03 :DEN : DENSITY INTEGRALS = -6223.870468 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65675 0.65103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42509 -0.65675 -0.76834 v5,v5c,v5x 0.17188 0.65103 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75319 -0.67780 v5,v5c,v5x 0.07539 0.75319 -0.67780 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694854 -3.5694854 -3.5610104 -3.5610104 -3.5574975 :EIG00006: -3.5556162 -3.1243518 -3.1242913 -3.1238431 -3.1238222 :EIG00011: -3.1233443 -3.1233443 -3.1232968 -3.1232968 -3.1226075 :EIG00016: -3.1225642 -0.6613149 -0.5701039 -0.0390444 0.0790143 :EIG00021: 0.0954775 0.0954775 0.1522570 0.1593058 0.1593058 :EIG00026: 0.2853520 0.2878349 0.3303874 0.3455202 0.3455202 :EIG00031: 0.3794305 0.4271934 0.5278352 0.5278352 0.5880460 :EIG00036: 0.7363805 0.7983512 0.8923030 0.8923030 0.9150222 :EIG00041: 1.2863711 1.3448403 1.3573009 1.3695028 1.3755204 :EIG00046: 1.3795982 1.3795982 1.4297817 1.4672107 1.4672107 :EIG00051: 1.5864458 1.5864458 1.6774149 1.7094383 1.8900041 :EIG00056: 1.9657481 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082636 0.146892 2.00000000 :BAN00023: 23 0.101072 0.159546 2.00000000 :BAN00024: 24 0.121862 0.179512 2.00000000 :BAN00025: 25 0.157498 0.241678 2.00000000 :BAN00026: 26 0.202885 0.289189 2.00000000 :BAN00027: 27 0.223759 0.300940 2.00000000 :BAN00028: 28 0.225985 0.330387 1.99963117 :BAN00029: 29 0.269951 0.359376 1.92604340 :BAN00030: 30 0.269951 0.359376 1.85898488 :BAN00031: 31 0.307330 0.454368 0.11867336 :BAN00032: 32 0.307596 0.455576 0.09666719 :BAN00033: 33 0.393839 0.527835 0.00000000 :BAN00034: 34 0.393839 0.527835 0.00000000 :BAN00035: 35 0.588046 0.851762 0.00000000 :BAN00036: 36 0.695190 0.862258 0.00000000 :BAN00037: 37 0.771442 0.970827 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83021 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42118 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050612 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1845 0.0345 2.1279 4.3101 0.0000 1.3853 1.2356 1.2385 2.3251 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0515 0.3907 0.1032 6.1284 0.2522 0.0280 0.1463 :VZZ001: EFG INSIDE SPHERE 1 = 0.493903 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.642541 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.182510.0437 0.0108 0.7439 1.4387 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0781 2.1680 0.0996 0.0618 0.2130 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.473380 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169903914 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.567916614 = 26.1932441414 sum_i Sigma_oo(i)*n(i)/2= 81.974671553 *n/2= 82.01241082 :EORB -0.653328655222 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460251063 Ry :2S 001: 2S -59.384822450 Ry :2PP001: 2P* -51.086961312 Ry :2P 001: 2P -50.169545234 Ry :3S 001: 3S -6.055719528 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.855 0.000 0.000 -1422.855 :1S 002: 1S -918.028404424 Ry :2S 002: 2S -117.294080635 Ry :2PP002: 2P* -105.141678894 Ry :2P 002: 2P -102.072296975 Ry :3S 002: 3S -14.906793409 Ry :3PP002: 3P* -10.751491134 Ry :3P 002: 3P -10.319929836 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800743 0.000000 14883.075098 14888.875841 :RTO002: 2 54.278244 0.000000 39112.310429 39166.588672 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136509 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0496789 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6421441 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167657 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483634 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432538 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009809 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009994 :DIS : CHARGE DISTANCE ( 0.0009994 for atom 2 spin 1) 0.0009902 :BIG check (qbig,qrms,qtot) 0.333D-03 0.700D-03 0.990D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77560 DISTAN 0.170D-02 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.546D-02 % :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Block 1 0.237D+01 :INFO : Block 2 0.798D+00 :INFO : Block 3 0.893D+00 :INFO : Dynamic rescale 0.337D+01 :INFO : Number of Memory Steps 8 Skipping 131 :INFO : Reduction 0.9856 Expected 0.0323 Next 0.0325 All 0.9862 :INFO : Bounds 0.526D-01 0.200D+00 0.308D+01 0.526D-01 :DIRM : MEMORY 8/8 RESCALE 3.368 RED 0.986 PRED 0.032 NEXT 0.033 :INFO : DMIXM and Projections 0.526D-01 0.325D-01 :DIRP : |BROYD|= 0.112D-04 |PRATT|= 0.152D-03 ANGLE= 118.9 DEGREES :DIRB : |BROYD|= 0.258D-04 |PRATT|= 0.566D-03 ANGLE= 114.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167646 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483627 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432550 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628688 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.090 0.000 0.000 367.090 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.090 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.090000000 partial forces ------- FeSe.scf0 -------- --------- :ITE155:155. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.44476 *10**21 V / m**2 V20 TOT/SRF= 0.38517 -0.05043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22238 0.00000 0.00000 -0.22238 0.00000 0.00000 0.00000 -0.22238 0.00000 0.00000 -0.22238 0.00000 0.00000 0.00000 0.44476 0.00000 0.00000 0.44476 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 Se VCOUL-ZERO = 0.12972E+00 :EFG002: EFG = -4.43750 *10**21 V / m**2 V20 TOT/SRF= -3.84299 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21875 0.00000 0.00000 2.21875 0.00000 0.00000 0.00000 2.21875 0.00000 0.00000 2.21875 0.00000 0.00000 0.00000 -4.43750 0.00000 0.00000 -4.43750 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.964 0.000 0.000 1789.964 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485153E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485153E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457998E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457998E-03 :DEN : DENSITY INTEGRALS = -6223.870500 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65675 0.65103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42509 -0.65675 -0.76834 v5,v5c,v5x 0.17188 0.65103 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75319 -0.67780 v5,v5c,v5x 0.07539 0.75319 -0.67780 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694854 -3.5694854 -3.5610105 -3.5610105 -3.5574975 :EIG00006: -3.5556163 -3.1243514 -3.1242910 -3.1238427 -3.1238218 :EIG00011: -3.1233441 -3.1233441 -3.1232965 -3.1232965 -3.1226073 :EIG00016: -3.1225640 -0.6613149 -0.5701038 -0.0390444 0.0790141 :EIG00021: 0.0954773 0.0954773 0.1522566 0.1593058 0.1593058 :EIG00026: 0.2853518 0.2878349 0.3303872 0.3455201 0.3455201 :EIG00031: 0.3794303 0.4271935 0.5278354 0.5278354 0.5880457 :EIG00036: 0.7363803 0.7983512 0.8923029 0.8923029 0.9150222 :EIG00041: 1.2863713 1.3448404 1.3573010 1.3695029 1.3755204 :EIG00046: 1.3795978 1.3795978 1.4297816 1.4672108 1.4672108 :EIG00051: 1.5864459 1.5864459 1.6774143 1.7094381 1.8900037 :EIG00056: 1.9657481 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082636 0.146892 2.00000000 :BAN00023: 23 0.101072 0.159546 2.00000000 :BAN00024: 24 0.121862 0.179512 2.00000000 :BAN00025: 25 0.157498 0.241678 2.00000000 :BAN00026: 26 0.202885 0.289189 2.00000000 :BAN00027: 27 0.223759 0.300940 2.00000000 :BAN00028: 28 0.225984 0.330387 1.99963136 :BAN00029: 29 0.269950 0.359375 1.92604334 :BAN00030: 30 0.269950 0.359375 1.85898529 :BAN00031: 31 0.307330 0.454368 0.11867302 :BAN00032: 32 0.307595 0.455576 0.09666700 :BAN00033: 33 0.393839 0.527835 0.00000000 :BAN00034: 34 0.393839 0.527835 0.00000000 :BAN00035: 35 0.588046 0.851762 0.00000000 :BAN00036: 36 0.695190 0.862258 0.00000000 :BAN00037: 37 0.771442 0.970827 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83021 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42118 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050614 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1845 0.0345 2.1279 4.3101 0.0000 1.3853 1.2356 1.2385 2.3251 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0515 0.3907 0.1032 6.1284 0.2522 0.0280 0.1463 :VZZ001: EFG INSIDE SPHERE 1 = 0.493923 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.642540 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.182510.0437 0.0108 0.7439 1.4387 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0781 2.1680 0.0996 0.0618 0.2130 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.473371 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169901466 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.567916614 = 26.1932441414 sum_i Sigma_oo(i)*n(i)/2= 81.974671553 *n/2= 82.01241082 :EORB -0.653328655222 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460249411 Ry :2S 001: 2S -59.384821366 Ry :2PP001: 2P* -51.086960139 Ry :2P 001: 2P -50.169544070 Ry :3S 001: 3S -6.055719517 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.862 0.000 0.000 -1422.862 :1S 002: 1S -918.028404502 Ry :2S 002: 2S -117.294080650 Ry :2PP002: 2P* -105.141678927 Ry :2P 002: 2P -102.072297006 Ry :3S 002: 3S -14.906793099 Ry :3PP002: 3P* -10.751490824 Ry :3P 002: 3P -10.319929519 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800749 0.000000 14883.075131 14888.875881 :RTO002: 2 54.278241 0.000000 39112.310439 39166.588679 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136503 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0496808 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6421425 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167646 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483627 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432550 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009838 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010021 :DIS : CHARGE DISTANCE ( 0.0010021 for atom 2 spin 1) 0.0009930 :BIG check (qbig,qrms,qtot) 0.334D-03 0.702D-03 0.993D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77560 DISTAN 0.170D-02 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.547D-02 % :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Block 1 0.236D+01 :INFO : Block 2 0.803D+00 :INFO : Block 3 0.887D+00 :INFO : Dynamic rescale 0.335D+01 :INFO : Number of Memory Steps 8 Skipping 132 :INFO : Reduction 1.0028 Expected 0.0325 Next 0.0323 All 1.0024 :INFO : Bounds 0.525D-01 0.200D+00 0.310D+01 0.525D-01 :DIRM : MEMORY 8/8 RESCALE 3.351 RED 1.003 PRED 0.033 NEXT 0.032 :INFO : DMIXM and Projections 0.525D-01 0.323D-01 :DIRP : |BROYD|= 0.887D-05 |PRATT|= 0.151D-03 ANGLE= 62.1 DEGREES :DIRB : |BROYD|= 0.209D-04 |PRATT|= 0.566D-03 ANGLE= 63.1 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167654 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483633 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432540 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628689 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.102 0.000 0.000 367.102 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.102 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.102000000 partial forces ------- FeSe.scf0 -------- --------- :ITE156:156. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.44495 *10**21 V / m**2 V20 TOT/SRF= 0.38534 -0.05043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22248 0.00000 0.00000 -0.22248 0.00000 0.00000 0.00000 -0.22248 0.00000 0.00000 -0.22248 0.00000 0.00000 0.00000 0.44495 0.00000 0.00000 0.44495 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 Se VCOUL-ZERO = 0.12972E+00 :EFG002: EFG = -4.43772 *10**21 V / m**2 V20 TOT/SRF= -3.84317 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21886 0.00000 0.00000 2.21886 0.00000 0.00000 0.00000 2.21886 0.00000 0.00000 2.21886 0.00000 0.00000 0.00000 -4.43772 0.00000 0.00000 -4.43772 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.960 0.000 0.000 1789.960 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485151E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485151E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458001E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458001E-03 :DEN : DENSITY INTEGRALS = -6223.870476 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65675 0.65103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42509 -0.65675 -0.76834 v5,v5c,v5x 0.17188 0.65103 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75319 -0.67780 v5,v5c,v5x 0.07539 0.75319 -0.67780 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694852 -3.5694852 -3.5610103 -3.5610103 -3.5574974 :EIG00006: -3.5556161 -3.1243519 -3.1242914 -3.1238432 -3.1238223 :EIG00011: -3.1233444 -3.1233444 -3.1232969 -3.1232969 -3.1226076 :EIG00016: -3.1225643 -0.6613149 -0.5701039 -0.0390444 0.0790143 :EIG00021: 0.0954775 0.0954775 0.1522569 0.1593058 0.1593058 :EIG00026: 0.2853520 0.2878350 0.3303875 0.3455202 0.3455202 :EIG00031: 0.3794306 0.4271935 0.5278354 0.5278354 0.5880459 :EIG00036: 0.7363805 0.7983512 0.8923029 0.8923029 0.9150222 :EIG00041: 1.2863712 1.3448404 1.3573009 1.3695029 1.3755205 :EIG00046: 1.3795980 1.3795980 1.4297816 1.4672108 1.4672108 :EIG00051: 1.5864459 1.5864459 1.6774149 1.7094382 1.8900040 :EIG00056: 1.9657482 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082636 0.146892 2.00000000 :BAN00023: 23 0.101072 0.159546 2.00000000 :BAN00024: 24 0.121862 0.179512 2.00000000 :BAN00025: 25 0.157498 0.241678 2.00000000 :BAN00026: 26 0.202885 0.289189 2.00000000 :BAN00027: 27 0.223759 0.300940 2.00000000 :BAN00028: 28 0.225984 0.330387 1.99963117 :BAN00029: 29 0.269951 0.359376 1.92604344 :BAN00030: 30 0.269951 0.359376 1.85898497 :BAN00031: 31 0.307330 0.454368 0.11867325 :BAN00032: 32 0.307596 0.455576 0.09666717 :BAN00033: 33 0.393839 0.527835 0.00000000 :BAN00034: 34 0.393839 0.527835 0.00000000 :BAN00035: 35 0.588046 0.851762 0.00000000 :BAN00036: 36 0.695190 0.862258 0.00000000 :BAN00037: 37 0.771442 0.970827 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83021 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42118 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050612 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1845 0.0345 2.1279 4.3101 0.0000 1.3853 1.2356 1.2385 2.3251 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0515 0.3907 0.1032 6.1284 0.2522 0.0280 0.1463 :VZZ001: EFG INSIDE SPHERE 1 = 0.493912 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.642541 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.182510.0437 0.0108 0.7439 1.4387 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0781 2.1680 0.0996 0.0618 0.2130 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.473388 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169903653 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.567916614 = 26.1932441414 sum_i Sigma_oo(i)*n(i)/2= 81.974671553 *n/2= 82.01241082 :EORB -0.653328655222 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460250237 Ry :2S 001: 2S -59.384821750 Ry :2PP001: 2P* -51.086960587 Ry :2P 001: 2P -50.169544512 Ry :3S 001: 3S -6.055719343 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.861 0.000 0.000 -1422.861 :1S 002: 1S -918.028404815 Ry :2S 002: 2S -117.294080977 Ry :2PP002: 2P* -105.141679250 Ry :2P 002: 2P -102.072297329 Ry :3S 002: 3S -14.906793487 Ry :3PP002: 3P* -10.751491210 Ry :3P 002: 3P -10.319929907 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800745 0.000000 14883.075091 14888.875837 :RTO002: 2 54.278245 0.000000 39112.310447 39166.588692 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136508 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0496792 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6421439 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167654 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483633 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432540 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009820 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009999 :DIS : CHARGE DISTANCE ( 0.0009999 for atom 2 spin 1) 0.0009910 :BIG check (qbig,qrms,qtot) 0.333D-03 0.701D-03 0.991D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77560 DISTAN 0.170D-02 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.546D-02 % :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Block 1 0.235D+01 :INFO : Block 2 0.809D+00 :INFO : Block 3 0.880D+00 :INFO : Dynamic rescale 0.333D+01 :INFO : Number of Memory Steps 8 Skipping 133 :INFO : Reduction 0.9978 Expected 0.0323 Next 0.0324 All 0.9980 :INFO : Bounds 0.526D-01 0.200D+00 0.309D+01 0.526D-01 :DIRM : MEMORY 8/8 RESCALE 3.334 RED 0.998 PRED 0.032 NEXT 0.032 :INFO : DMIXM and Projections 0.526D-01 0.324D-01 :DIRP : |BROYD|= 0.461D-05 |PRATT|= 0.151D-03 ANGLE= 76.2 DEGREES :DIRB : |BROYD|= 0.107D-04 |PRATT|= 0.566D-03 ANGLE= 73.2 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167645 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483638 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432539 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628689 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.099 0.000 0.000 367.099 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.099 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.099000000 partial forces ------- FeSe.scf0 -------- --------- :ITE157:157. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.44500 *10**21 V / m**2 V20 TOT/SRF= 0.38539 -0.05043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22250 0.00000 0.00000 -0.22250 0.00000 0.00000 0.00000 -0.22250 0.00000 0.00000 -0.22250 0.00000 0.00000 0.00000 0.44500 0.00000 0.00000 0.44500 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 Se VCOUL-ZERO = 0.12972E+00 :EFG002: EFG = -4.43776 *10**21 V / m**2 V20 TOT/SRF= -3.84321 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21888 0.00000 0.00000 2.21888 0.00000 0.00000 0.00000 2.21888 0.00000 0.00000 2.21888 0.00000 0.00000 0.00000 -4.43776 0.00000 0.00000 -4.43776 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.936 0.000 0.000 1789.936 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485169E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485169E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457998E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457998E-03 :DEN : DENSITY INTEGRALS = -6223.870481 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65675 0.65103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42509 -0.65675 -0.76834 v5,v5c,v5x 0.17188 0.65103 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75319 -0.67780 v5,v5c,v5x 0.07539 0.75319 -0.67780 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694848 -3.5694848 -3.5610098 -3.5610098 -3.5574969 :EIG00006: -3.5556156 -3.1243520 -3.1242915 -3.1238433 -3.1238224 :EIG00011: -3.1233445 -3.1233445 -3.1232969 -3.1232969 -3.1226077 :EIG00016: -3.1225644 -0.6613147 -0.5701038 -0.0390443 0.0790146 :EIG00021: 0.0954778 0.0954778 0.1522575 0.1593061 0.1593061 :EIG00026: 0.2853525 0.2878354 0.3303880 0.3455206 0.3455206 :EIG00031: 0.3794311 0.4271935 0.5278355 0.5278355 0.5880461 :EIG00036: 0.7363809 0.7983514 0.8923031 0.8923031 0.9150224 :EIG00041: 1.2863712 1.3448403 1.3573009 1.3695029 1.3755205 :EIG00046: 1.3795984 1.3795984 1.4297818 1.4672108 1.4672108 :EIG00051: 1.5864458 1.5864458 1.6774154 1.7094384 1.8900045 :EIG00056: 1.9657483 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082636 0.146893 2.00000000 :BAN00023: 23 0.101072 0.159547 2.00000000 :BAN00024: 24 0.121862 0.179512 2.00000000 :BAN00025: 25 0.157499 0.241678 2.00000000 :BAN00026: 26 0.202886 0.289189 2.00000000 :BAN00027: 27 0.223760 0.300940 2.00000000 :BAN00028: 28 0.225985 0.330388 1.99963079 :BAN00029: 29 0.269951 0.359376 1.92604361 :BAN00030: 30 0.269951 0.359376 1.85898458 :BAN00031: 31 0.307331 0.454368 0.11867358 :BAN00032: 32 0.307596 0.455577 0.09666743 :BAN00033: 33 0.393839 0.527836 0.00000000 :BAN00034: 34 0.393839 0.527836 0.00000000 :BAN00035: 35 0.588046 0.851763 0.00000000 :BAN00036: 36 0.695191 0.862259 0.00000000 :BAN00037: 37 0.771442 0.970827 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83021 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42118 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050610 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1845 0.0345 2.1279 4.3101 0.0000 1.3853 1.2356 1.2385 2.3251 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0515 0.3907 0.1032 6.1284 0.2522 0.0280 0.1463 :VZZ001: EFG INSIDE SPHERE 1 = 0.493915 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.642542 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.182510.0437 0.0108 0.7439 1.4387 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0781 2.1680 0.0996 0.0618 0.2130 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.473374 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169891593 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.567916614 = 26.1932441414 sum_i Sigma_oo(i)*n(i)/2= 81.974671553 *n/2= 82.01241082 :EORB -0.653328655222 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460250128 Ry :2S 001: 2S -59.384821600 Ry :2PP001: 2P* -51.086960447 Ry :2P 001: 2P -50.169544371 Ry :3S 001: 3S -6.055718901 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.848 0.000 0.000 -1422.848 :1S 002: 1S -918.028405400 Ry :2S 002: 2S -117.294081391 Ry :2PP002: 2P* -105.141679694 Ry :2P 002: 2P -102.072297769 Ry :3S 002: 3S -14.906793592 Ry :3PP002: 3P* -10.751491317 Ry :3P 002: 3P -10.319930008 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800742 0.000000 14883.075095 14888.875837 :RTO002: 2 54.278241 0.000000 39112.310455 39166.588696 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136536 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0496766 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6421451 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167645 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483638 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432539 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009798 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009987 :DIS : CHARGE DISTANCE ( 0.0009987 for atom 2 spin 1) 0.0009893 :BIG check (qbig,qrms,qtot) 0.333D-03 0.700D-03 0.989D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77560 DISTAN 0.170D-02 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.545D-02 % :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Block 1 0.234D+01 :INFO : Block 2 0.816D+00 :INFO : Block 3 0.872D+00 :INFO : Dynamic rescale 0.331D+01 :INFO : Number of Memory Steps 8 Skipping 134 :INFO : Reduction 0.9986 Expected 0.0324 Next 0.0307 All 0.9983 :INFO : Bounds 0.527D-01 0.200D+00 0.326D+01 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 3.314 RED 0.999 PRED 0.032 NEXT 0.031 :INFO : DMIXM and Projections 0.527D-01 0.307D-01 :DIRP : |BROYD|= 0.184D-04 |PRATT|= 0.150D-03 ANGLE= 114.0 DEGREES :DIRB : |BROYD|= 0.468D-04 |PRATT|= 0.566D-03 ANGLE= 107.4 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167653 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483623 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432551 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628688 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.088 0.000 0.000 367.088 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.088 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.088000000 partial forces ------- FeSe.scf0 -------- --------- :ITE158:158. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.44475 *10**21 V / m**2 V20 TOT/SRF= 0.38517 -0.05043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22238 0.00000 0.00000 -0.22238 0.00000 0.00000 0.00000 -0.22238 0.00000 0.00000 -0.22238 0.00000 0.00000 0.00000 0.44475 0.00000 0.00000 0.44475 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 Se VCOUL-ZERO = 0.12972E+00 :EFG002: EFG = -4.43747 *10**21 V / m**2 V20 TOT/SRF= -3.84296 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21874 0.00000 0.00000 2.21874 0.00000 0.00000 0.00000 2.21874 0.00000 0.00000 2.21874 0.00000 0.00000 0.00000 -4.43747 0.00000 0.00000 -4.43747 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.000 0.000 0.000 1790.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485087E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485087E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458006E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458006E-03 :DEN : DENSITY INTEGRALS = -6223.870524 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65675 0.65104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42509 -0.65675 -0.76834 v5,v5c,v5x 0.17189 0.65104 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75319 -0.67780 v5,v5c,v5x 0.07539 0.75319 -0.67780 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694848 -3.5694848 -3.5610098 -3.5610098 -3.5574968 :EIG00006: -3.5556156 -3.1243519 -3.1242914 -3.1238432 -3.1238223 :EIG00011: -3.1233445 -3.1233445 -3.1232970 -3.1232970 -3.1226078 :EIG00016: -3.1225645 -0.6613151 -0.5701041 -0.0390445 0.0790140 :EIG00021: 0.0954773 0.0954773 0.1522567 0.1593057 0.1593057 :EIG00026: 0.2853522 0.2878353 0.3303876 0.3455204 0.3455204 :EIG00031: 0.3794308 0.4271938 0.5278357 0.5278357 0.5880454 :EIG00036: 0.7363801 0.7983513 0.8923027 0.8923027 0.9150222 :EIG00041: 1.2863716 1.3448407 1.3573010 1.3695032 1.3755204 :EIG00046: 1.3795973 1.3795973 1.4297814 1.4672110 1.4672110 :EIG00051: 1.5864462 1.5864462 1.6774139 1.7094379 1.8900031 :EIG00056: 1.9657484 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082636 0.146892 2.00000000 :BAN00023: 23 0.101072 0.159546 2.00000000 :BAN00024: 24 0.121862 0.179512 2.00000000 :BAN00025: 25 0.157498 0.241678 2.00000000 :BAN00026: 26 0.202885 0.289189 2.00000000 :BAN00027: 27 0.223759 0.300940 2.00000000 :BAN00028: 28 0.225984 0.330388 1.99963116 :BAN00029: 29 0.269951 0.359376 1.92604357 :BAN00030: 30 0.269951 0.359376 1.85898532 :BAN00031: 31 0.307330 0.454368 0.11867286 :BAN00032: 32 0.307596 0.455577 0.09666710 :BAN00033: 33 0.393839 0.527836 0.00000000 :BAN00034: 34 0.393839 0.527836 0.00000000 :BAN00035: 35 0.588045 0.851762 0.00000000 :BAN00036: 36 0.695190 0.862258 0.00000000 :BAN00037: 37 0.771442 0.970827 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83021 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42118 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050613 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1845 0.0345 2.1279 4.3101 0.0000 1.3853 1.2356 1.2385 2.3251 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0515 0.3907 0.1032 6.1284 0.2522 0.0280 0.1463 :VZZ001: EFG INSIDE SPHERE 1 = 0.493928 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.642540 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.182510.0437 0.0108 0.7439 1.4387 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0781 2.1680 0.0996 0.0618 0.2130 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.473393 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169901996 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.567916614 = 26.1932441414 sum_i Sigma_oo(i)*n(i)/2= 81.974671553 *n/2= 82.01241082 :EORB -0.653328655222 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460247322 Ry :2S 001: 2S -59.384819139 Ry :2PP001: 2P* -51.086957903 Ry :2P 001: 2P -50.169541834 Ry :3S 001: 3S -6.055718748 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.880 0.000 0.000 -1422.880 :1S 002: 1S -918.028405169 Ry :2S 002: 2S -117.294081450 Ry :2PP002: 2P* -105.141679718 Ry :2P 002: 2P -102.072297798 Ry :3S 002: 3S -14.906793587 Ry :3PP002: 3P* -10.751491305 Ry :3P 002: 3P -10.319929991 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800756 0.000000 14883.075045 14888.875800 :RTO002: 2 54.278253 0.000000 39112.310475 39166.588728 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136524 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0496793 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6421430 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167653 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483623 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432551 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009861 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010022 :DIS : CHARGE DISTANCE ( 0.0010022 for atom 2 spin 1) 0.0009941 :BIG check (qbig,qrms,qtot) 0.334D-03 0.703D-03 0.994D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77560 DISTAN 0.171D-02 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.547D-02 % :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Block 1 0.233D+01 :INFO : Block 2 0.823D+00 :INFO : Block 3 0.864D+00 :INFO : Dynamic rescale 0.329D+01 :INFO : Number of Memory Steps 8 Skipping 135 :INFO : Reduction 1.0040 Expected 0.0307 Next 0.0309 All 1.0033 :INFO : Bounds 0.525D-01 0.200D+00 0.323D+01 0.525D-01 :DIRM : MEMORY 8/8 RESCALE 3.293 RED 1.004 PRED 0.031 NEXT 0.031 :INFO : DMIXM and Projections 0.525D-01 0.309D-01 :DIRP : |BROYD|= 0.275D-04 |PRATT|= 0.149D-03 ANGLE= 124.9 DEGREES :DIRB : |BROYD|= 0.726D-04 |PRATT|= 0.565D-03 ANGLE= 128.9 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167649 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483577 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432598 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628689 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.120 0.000 0.000 367.120 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.120 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.120000000 partial forces ------- FeSe.scf0 -------- --------- :ITE159:159. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.44529 *10**21 V / m**2 V20 TOT/SRF= 0.38563 -0.05044 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22265 0.00000 0.00000 -0.22265 0.00000 0.00000 0.00000 -0.22265 0.00000 0.00000 -0.22265 0.00000 0.00000 0.00000 0.44529 0.00000 0.00000 0.44529 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 Se VCOUL-ZERO = 0.12972E+00 :EFG002: EFG = -4.43798 *10**21 V / m**2 V20 TOT/SRF= -3.84340 0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21899 0.00000 0.00000 2.21899 0.00000 0.00000 0.00000 2.21899 0.00000 0.00000 2.21899 0.00000 0.00000 0.00000 -4.43798 0.00000 0.00000 -4.43798 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.922 0.000 0.000 1789.922 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484998E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484998E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457999E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457999E-03 :DEN : DENSITY INTEGRALS = -6223.870589 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65675 0.65104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42509 -0.65675 -0.76834 v5,v5c,v5x 0.17189 0.65104 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75319 -0.67780 v5,v5c,v5x 0.07539 0.75319 -0.67780 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694870 -3.5694870 -3.5610121 -3.5610121 -3.5574997 :EIG00006: -3.5556184 -3.1243486 -3.1242882 -3.1238399 -3.1238190 :EIG00011: -3.1233413 -3.1233413 -3.1232937 -3.1232937 -3.1226045 :EIG00016: -3.1225612 -0.6613142 -0.5701029 -0.0390450 0.0790129 :EIG00021: 0.0954765 0.0954765 0.1522546 0.1593058 0.1593058 :EIG00026: 0.2853502 0.2878337 0.3303856 0.3455187 0.3455187 :EIG00031: 0.3794287 0.4271938 0.5278355 0.5278355 0.5880452 :EIG00036: 0.7363793 0.7983509 0.8923022 0.8923022 0.9150225 :EIG00041: 1.2863715 1.3448407 1.3573015 1.3695037 1.3755199 :EIG00046: 1.3795965 1.3795965 1.4297821 1.4672113 1.4672113 :EIG00051: 1.5864464 1.5864464 1.6774117 1.7094376 1.8900017 :EIG00056: 1.9657479 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082635 0.146892 2.00000000 :BAN00023: 23 0.101071 0.159544 2.00000000 :BAN00024: 24 0.121861 0.179511 2.00000000 :BAN00025: 25 0.157498 0.241676 2.00000000 :BAN00026: 26 0.202883 0.289187 2.00000000 :BAN00027: 27 0.223757 0.300939 2.00000000 :BAN00028: 28 0.225982 0.330386 1.99963243 :BAN00029: 29 0.269948 0.359374 1.92604293 :BAN00030: 30 0.269948 0.359374 1.85898769 :BAN00031: 31 0.307328 0.454368 0.11867134 :BAN00032: 32 0.307594 0.455576 0.09666560 :BAN00033: 33 0.393837 0.527836 0.00000000 :BAN00034: 34 0.393837 0.527836 0.00000000 :BAN00035: 35 0.588045 0.851762 0.00000000 :BAN00036: 36 0.695189 0.862258 0.00000000 :BAN00037: 37 0.771442 0.970826 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83021 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42118 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050628 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1846 0.0345 2.1279 4.3101 0.0000 1.3853 1.2356 1.2385 2.3251 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0515 0.3907 0.1032 6.1284 0.2522 0.0280 0.1463 :VZZ001: EFG INSIDE SPHERE 1 = 0.493699 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.642529 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.182510.0437 0.0108 0.7439 1.4387 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0781 2.1680 0.0996 0.0618 0.2130 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.473342 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169887797 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.567916614 = 26.1932441414 sum_i Sigma_oo(i)*n(i)/2= 81.974671553 *n/2= 82.01241082 :EORB -0.653328655222 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460254314 Ry :2S 001: 2S -59.384822760 Ry :2PP001: 2P* -51.086961939 Ry :2P 001: 2P -50.169545833 Ry :3S 001: 3S -6.055721156 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.831 0.000 0.000 -1422.831 :1S 002: 1S -918.028399821 Ry :2S 002: 2S -117.294076936 Ry :2PP002: 2P* -105.141675070 Ry :2P 002: 2P -102.072293169 Ry :3S 002: 3S -14.906790271 Ry :3PP002: 3P* -10.751487992 Ry :3P 002: 3P -10.319926700 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800774 0.000000 14883.074845 14888.875619 :RTO002: 2 54.278215 0.000000 39112.310428 39166.588642 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136428 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0496949 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6421322 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167649 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483577 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432598 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009982 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010158 :DIS : CHARGE DISTANCE ( 0.0010158 for atom 2 spin 1) 0.0010070 :BIG check (qbig,qrms,qtot) 0.339D-03 0.712D-03 0.101D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77561 DISTAN 0.173D-02 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.555D-02 % :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Block 1 0.245D+01 :INFO : Block 2 0.831D+00 :INFO : Block 3 0.850D+00 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 136 :INFO : Reduction 1.0137 Expected 0.0309 Next 0.2870 All 1.0141 :INFO : Bounds 0.517D-01 0.200D+00 0.348D+00 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 3.474 RED 1.014 PRED 0.031 NEXT 0.287 :INFO : DMIXM and Projections 0.517D-01 0.287D+00 :DIRP : |BROYD|= 0.225D-02 |PRATT|= 0.157D-03 ANGLE= 52.8 DEGREES :DIRB : |BROYD|= 0.504D-02 |PRATT|= 0.568D-03 ANGLE= 51.2 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168902 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486336 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429213 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628692 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.091 0.000 0.000 367.091 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.091 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.091000000 partial forces ------- FeSe.scf0 -------- --------- :ITE160:160. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31481E+00 :EFG001: EFG = 0.44685 *10**21 V / m**2 V20 TOT/SRF= 0.38698 -0.05027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22342 0.00000 0.00000 -0.22342 0.00000 0.00000 0.00000 -0.22342 0.00000 0.00000 -0.22342 0.00000 0.00000 0.00000 0.44685 0.00000 0.00000 0.44685 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.47056 *10**21 V / m**2 V20 TOT/SRF= -3.87161 0.00919 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.23528 0.00000 0.00000 2.23528 0.00000 0.00000 0.00000 2.23528 0.00000 0.00000 2.23528 0.00000 0.00000 0.00000 -4.47056 0.00000 0.00000 -4.47056 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.623 0.000 0.000 1789.623 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492470E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492470E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4456745E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4456745E-03 :DEN : DENSITY INTEGRALS = -6223.864866 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65654 0.65086 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42491 -0.65654 -0.76837 v5,v5c,v5x 0.17169 0.65086 -0.47917 :VZERY:v0,v0c,v0x -0.69291 0.00000 -0.69291 v5,v5c,v5x -0.69291 0.00000 -0.69291 :VZERX:v0,v0c,v0x 0.07538 0.75318 -0.67779 v5,v5c,v5x 0.07538 0.75318 -0.67779 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693809 -3.5693809 -3.5609065 -3.5609065 -3.5573505 :EIG00006: -3.5554692 -3.1245335 -3.1244730 -3.1240258 -3.1240049 :EIG00011: -3.1235085 -3.1235085 -3.1234610 -3.1234610 -3.1227654 :EIG00016: -3.1227221 -0.6613487 -0.5701579 -0.0390179 0.0790908 :EIG00021: 0.0955437 0.0955437 0.1523908 0.1593163 0.1593163 :EIG00026: 0.2854735 0.2879208 0.3304997 0.3456197 0.3456197 :EIG00031: 0.3795413 0.4271649 0.5278299 0.5278299 0.5880831 :EIG00036: 0.7364526 0.7983748 0.8923370 0.8923370 0.9150214 :EIG00041: 1.2863448 1.3448172 1.3572732 1.3694617 1.3755411 :EIG00046: 1.3796911 1.3796911 1.4297701 1.4671766 1.4671766 :EIG00051: 1.5864079 1.5864079 1.6775526 1.7094750 1.8901013 :EIG00056: 1.9657648 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082689 0.146894 2.00000000 :BAN00023: 23 0.101119 0.159678 2.00000000 :BAN00024: 24 0.121922 0.179544 2.00000000 :BAN00025: 25 0.157509 0.241805 2.00000000 :BAN00026: 26 0.203003 0.289314 2.00000000 :BAN00027: 27 0.223875 0.301003 2.00000000 :BAN00028: 28 0.226119 0.330500 1.99957242 :BAN00029: 29 0.270084 0.359472 1.92606885 :BAN00030: 30 0.270084 0.359472 1.85881115 :BAN00031: 31 0.307464 0.454394 0.11878333 :BAN00032: 32 0.307729 0.455601 0.09676426 :BAN00033: 33 0.393937 0.527830 0.00000000 :BAN00034: 34 0.393937 0.527830 0.00000000 :BAN00035: 35 0.588083 0.851791 0.00000000 :BAN00036: 36 0.695243 0.862271 0.00000000 :BAN00037: 37 0.771442 0.970847 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83031 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42128 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049636 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3837 6.4379 6.1837 0.0345 2.1279 4.3100 0.0000 1.3851 1.2355 1.2386 2.3245 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0515 0.3906 0.1033 6.1276 0.2523 0.0280 0.1463 :VZZ001: EFG INSIDE SPHERE 1 = 0.508128 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643233 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183210.0437 0.0108 0.7441 1.4391 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7295 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: 0.1027 0.0782 2.1687 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.473776 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170383404 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.567916614 = 26.1932441414 sum_i Sigma_oo(i)*n(i)/2= 81.974671553 *n/2= 82.01241082 :EORB -0.653328655222 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460131511 Ry :2S 001: 2S -59.384786692 Ry :2PP001: 2P* -51.086917495 Ry :2P 001: 2P -50.169502115 Ry :3S 001: 3S -6.055608230 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.295 0.000 0.000 -1423.295 :1S 002: 1S -918.028610091 Ry :2S 002: 2S -117.294260006 Ry :2PP002: 2P* -105.141861451 Ry :2P 002: 2P -102.072479072 Ry :3S 002: 3S -14.906966987 Ry :3PP002: 3P* -10.751664598 Ry :3P 002: 3P -10.320103208 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799091 0.000000 14883.080597 14888.879689 :RTO002: 2 54.279945 0.000000 39112.309875 39166.589821 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142208 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0487024 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6428357 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168902 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486336 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429213 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000866 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001242 :DIS : CHARGE DISTANCE ( 0.0001242 for atom 2 spin 1) 0.0001054 :BIG check (qbig,qrms,qtot) 0.414D-04 0.757D-04 0.105D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77509 DISTAN 0.106D-02 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.120D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.225D+01 :INFO : Block 2 0.830D+00 :INFO : Block 3 0.861D+00 :INFO : Dynamic rescale 0.317D+01 :INFO : Number of Memory Steps 8 Skipping 137 :INFO : Reduction 0.4614 Expected 0.2870 Next 0.9985 All 0.2614 :INFO : Bounds 0.103D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.170 RED 0.461 PRED 0.287 NEXT 0.999 :INFO : DMIXM and Projections 0.100D+00 0.999D+00 :DIRP : |BROYD|= 0.166D-03 |PRATT|= 0.171D-03 ANGLE= 6.3 DEGREES :DIRB : |BROYD|= 0.290D-03 |PRATT|= 0.285D-03 ANGLE= 9.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168935 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486428 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429105 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628481 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.328 0.000 0.000 366.328 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.328 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.328000000 partial forces ------- FeSe.scf0 -------- --------- :ITE161:161. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31481E+00 :EFG001: EFG = 0.44509 *10**21 V / m**2 V20 TOT/SRF= 0.38546 -0.05028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22255 0.00000 0.00000 -0.22255 0.00000 0.00000 0.00000 -0.22255 0.00000 0.00000 -0.22255 0.00000 0.00000 0.00000 0.44509 0.00000 0.00000 0.44509 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.46749 *10**21 V / m**2 V20 TOT/SRF= -3.86896 0.00922 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.23374 0.00000 0.00000 2.23374 0.00000 0.00000 0.00000 2.23374 0.00000 0.00000 2.23374 0.00000 0.00000 0.00000 -4.46749 0.00000 0.00000 -4.46749 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.765 0.000 0.000 1789.765 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491482E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491482E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457139E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457139E-03 :DEN : DENSITY INTEGRALS = -6223.864372 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65654 0.65086 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42491 -0.65654 -0.76837 v5,v5c,v5x 0.17170 0.65086 -0.47917 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07538 0.75318 -0.67779 v5,v5c,v5x 0.07538 0.75318 -0.67779 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693842 -3.5693842 -3.5609098 -3.5609098 -3.5573482 :EIG00006: -3.5554669 -3.1245367 -3.1244762 -3.1240290 -3.1240081 :EIG00011: -3.1235137 -3.1235137 -3.1234662 -3.1234662 -3.1227713 :EIG00016: -3.1227280 -0.6613540 -0.5701638 -0.0390220 0.0790859 :EIG00021: 0.0955423 0.0955423 0.1523872 0.1593135 0.1593135 :EIG00026: 0.2854750 0.2879214 0.3304957 0.3456195 0.3456195 :EIG00031: 0.3795381 0.4271605 0.5278283 0.5278283 0.5880780 :EIG00036: 0.7364464 0.7983757 0.8923339 0.8923339 0.9150227 :EIG00041: 1.2863419 1.3448180 1.3572694 1.3694612 1.3755391 :EIG00046: 1.3796885 1.3796885 1.4297694 1.4671743 1.4671743 :EIG00051: 1.5864050 1.5864050 1.6775416 1.7094719 1.8900899 :EIG00056: 1.9657627 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082687 0.146891 2.00000000 :BAN00023: 23 0.101114 0.159675 2.00000000 :BAN00024: 24 0.121919 0.179541 2.00000000 :BAN00025: 25 0.157506 0.241803 2.00000000 :BAN00026: 26 0.203002 0.289316 2.00000000 :BAN00027: 27 0.223872 0.301003 2.00000000 :BAN00028: 28 0.226118 0.330496 1.99958292 :BAN00029: 29 0.270084 0.359471 1.92606506 :BAN00030: 30 0.270084 0.359471 1.85880540 :BAN00031: 31 0.307464 0.454392 0.11878112 :BAN00032: 32 0.307729 0.455598 0.09676550 :BAN00033: 33 0.393936 0.527828 0.00000000 :BAN00034: 34 0.393936 0.527828 0.00000000 :BAN00035: 35 0.588078 0.851788 0.00000000 :BAN00036: 36 0.695239 0.862268 0.00000000 :BAN00037: 37 0.771441 0.970844 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83031 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049679 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3837 6.4379 6.1838 0.0345 2.1280 4.3099 0.0000 1.3828 1.2373 1.2389 2.3248 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0516 0.3906 0.1032 6.1277 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.610285 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643460 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7441 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7295 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: 0.1027 0.0780 2.1690 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.437468 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169287019 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5364981505 = 26.189982759 sum_i Sigma_oo(i)*n(i)/2= 81.9538750725 *n/2= 81.9578589351 :EORB -0.649928104704 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460156070 Ry :2S 001: 2S -59.384797363 Ry :2PP001: 2P* -51.086929901 Ry :2P 001: 2P -50.169514364 Ry :3S 001: 3S -6.055609643 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.349 0.000 0.000 -1423.349 :1S 002: 1S -918.028606141 Ry :2S 002: 2S -117.294257509 Ry :2PP002: 2P* -105.141858571 Ry :2P 002: 2P -102.072476246 Ry :3S 002: 3S -14.906971511 Ry :3PP002: 3P* -10.751669119 Ry :3P 002: 3P -10.320107856 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799029 0.000000 14883.080380 14888.879409 :RTO002: 2 54.280445 0.000000 39112.309755 39166.590200 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136791 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0487463 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430627 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168935 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486428 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429105 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005443 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001674 :DIS : CHARGE DISTANCE ( 0.0005443 for atom 1 spin 1) 0.0003559 :BIG check (qbig,qrms,qtot) 0.181D-03 0.285D-03 0.356D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77510 DISTAN 0.134D-02 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.437D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.223D+01 :INFO : Block 2 0.807D+00 :INFO : Block 3 0.889D+00 :INFO : Dynamic rescale 0.317D+01 :INFO : Number of Memory Steps 8 Skipping 138 :INFO : Reduction 2.7209 Expected 0.9985 Next 0.3124 All 3.0079 :INFO : Bounds 0.501D-01 0.200D+00 0.320D+00 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 3.173 RED 2.721 PRED 0.999 NEXT 0.312 :INFO : DMIXM and Projections 0.501D-01 0.312D+00 :DIRP : |BROYD|= 0.519D-04 |PRATT|= 0.107D-03 ANGLE= 96.5 DEGREES :DIRB : |BROYD|= 0.168D-03 |PRATT|= 0.429D-03 ANGLE= 48.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168879 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486372 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429189 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.623798 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.416 0.000 0.000 366.416 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.416 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.416000000 partial forces ------- FeSe.scf0 -------- --------- :ITE162:162. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31480E+00 :EFG001: EFG = 0.44636 *10**21 V / m**2 V20 TOT/SRF= 0.38656 -0.05027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22318 0.00000 0.00000 -0.22318 0.00000 0.00000 0.00000 -0.22318 0.00000 0.00000 -0.22318 0.00000 0.00000 0.00000 0.44636 0.00000 0.00000 0.44636 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.46742 *10**21 V / m**2 V20 TOT/SRF= -3.86890 0.00921 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.23371 0.00000 0.00000 2.23371 0.00000 0.00000 0.00000 2.23371 0.00000 0.00000 2.23371 0.00000 0.00000 0.00000 -4.46742 0.00000 0.00000 -4.46742 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.781 0.000 0.000 1789.781 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491694E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491694E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457066E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457066E-03 :DEN : DENSITY INTEGRALS = -6223.864833 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65654 0.65087 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42491 -0.65654 -0.76837 v5,v5c,v5x 0.17170 0.65087 -0.47917 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07538 0.75318 -0.67779 v5,v5c,v5x 0.07538 0.75318 -0.67779 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693795 -3.5693795 -3.5609050 -3.5609050 -3.5573493 :EIG00006: -3.5554681 -3.1245334 -3.1244729 -3.1240257 -3.1240048 :EIG00011: -3.1235102 -3.1235102 -3.1234626 -3.1234626 -3.1227677 :EIG00016: -3.1227244 -0.6613517 -0.5701610 -0.0390204 0.0790887 :EIG00021: 0.0955428 0.0955428 0.1523903 0.1593148 0.1593148 :EIG00026: 0.2854742 0.2879214 0.3305002 0.3456201 0.3456201 :EIG00031: 0.3795426 0.4271636 0.5278303 0.5278303 0.5880794 :EIG00036: 0.7364493 0.7983754 0.8923351 0.8923351 0.9150219 :EIG00041: 1.2863441 1.3448185 1.3572712 1.3694625 1.3755401 :EIG00046: 1.3796882 1.3796882 1.4297695 1.4671761 1.4671761 :EIG00051: 1.5864074 1.5864074 1.6775449 1.7094727 1.8900934 :EIG00056: 1.9657647 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082688 0.146893 2.00000000 :BAN00023: 23 0.101117 0.159678 2.00000000 :BAN00024: 24 0.121921 0.179542 2.00000000 :BAN00025: 25 0.157507 0.241806 2.00000000 :BAN00026: 26 0.203003 0.289315 2.00000000 :BAN00027: 27 0.223874 0.301004 2.00000000 :BAN00028: 28 0.226118 0.330500 1.99957185 :BAN00029: 29 0.270084 0.359472 1.92607014 :BAN00030: 30 0.270084 0.359472 1.85881064 :BAN00031: 31 0.307464 0.454394 0.11878254 :BAN00032: 32 0.307730 0.455601 0.09676483 :BAN00033: 33 0.393938 0.527830 0.00000000 :BAN00034: 34 0.393938 0.527830 0.00000000 :BAN00035: 35 0.588079 0.851789 0.00000000 :BAN00036: 36 0.695241 0.862270 0.00000000 :BAN00037: 37 0.771442 0.970846 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83031 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42127 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049683 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3837 6.4379 6.1838 0.0345 2.1280 4.3099 0.0000 1.3828 1.2373 1.2389 2.3248 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0516 0.3906 0.1032 6.1277 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.608276 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643451 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7441 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7295 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: 0.1027 0.0780 2.1690 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.437335 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169139684 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5364981505 = 26.189982759 sum_i Sigma_oo(i)*n(i)/2= 81.9538750725 *n/2= 81.9578589351 :EORB -0.649928104704 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460140827 Ry :2S 001: 2S -59.384786444 Ry :2PP001: 2P* -51.086918351 Ry :2P 001: 2P -50.169502872 Ry :3S 001: 3S -6.055606502 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.354 0.000 0.000 -1423.354 :1S 002: 1S -918.028606321 Ry :2S 002: 2S -117.294257404 Ry :2PP002: 2P* -105.141858602 Ry :2P 002: 2P -102.072476258 Ry :3S 002: 3S -14.906968015 Ry :3PP002: 3P* -10.751665622 Ry :3P 002: 3P -10.320104295 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799063 0.000000 14883.080274 14888.879337 :RTO002: 2 54.280378 0.000000 39112.309903 39166.590281 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136902 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0487494 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430540 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168879 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486372 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429189 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005230 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001571 :DIS : CHARGE DISTANCE ( 0.0005230 for atom 1 spin 1) 0.0003401 :BIG check (qbig,qrms,qtot) 0.174D-03 0.273D-03 0.340D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77510 DISTAN 0.133D-02 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.424D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.221D+01 :INFO : Block 2 0.786D+00 :INFO : Block 3 0.922D+00 :INFO : Dynamic rescale 0.317D+01 :INFO : Number of Memory Steps 8 Skipping 139 :INFO : Reduction 0.9836 Expected 0.3124 Next 0.2881 All 0.9733 :INFO : Bounds 0.514D-01 0.200D+00 0.347D+00 0.514D-01 :DIRM : MEMORY 8/8 RESCALE 3.172 RED 0.984 PRED 0.312 NEXT 0.288 :INFO : DMIXM and Projections 0.514D-01 0.288D+00 :DIRP : |BROYD|= 0.358D-03 |PRATT|= 0.110D-03 ANGLE= 72.5 DEGREES :DIRB : |BROYD|= 0.101D-02 |PRATT|= 0.429D-03 ANGLE= 129.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169190 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486590 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6428815 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.623801 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.427 0.000 0.000 366.427 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.427 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.427000000 partial forces ------- FeSe.scf0 -------- --------- :ITE163:163. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31482E+00 :EFG001: EFG = 0.43753 *10**21 V / m**2 V20 TOT/SRF= 0.37891 -0.05031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21876 0.00000 0.00000 -0.21876 0.00000 0.00000 0.00000 -0.21876 0.00000 0.00000 -0.21876 0.00000 0.00000 0.00000 0.43753 0.00000 0.00000 0.43753 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 Se VCOUL-ZERO = 0.12963E+00 :EFG002: EFG = -4.46810 *10**21 V / m**2 V20 TOT/SRF= -3.86949 0.00926 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.23405 0.00000 0.00000 2.23405 0.00000 0.00000 0.00000 2.23405 0.00000 0.00000 2.23405 0.00000 0.00000 0.00000 -4.46810 0.00000 0.00000 -4.46810 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.593 0.000 0.000 1789.593 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490122E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490122E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457451E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457451E-03 :DEN : DENSITY INTEGRALS = -6223.862189 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65654 0.65084 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42492 -0.65654 -0.76837 v5,v5c,v5x 0.17169 0.65084 -0.47915 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07539 0.75318 -0.67779 v5,v5c,v5x 0.07539 0.75318 -0.67779 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694154 -3.5694154 -3.5609412 -3.5609412 -3.5573458 :EIG00006: -3.5554646 -3.1245470 -3.1244864 -3.1240392 -3.1240183 :EIG00011: -3.1235255 -3.1235255 -3.1234779 -3.1234779 -3.1227836 :EIG00016: -3.1227403 -0.6613644 -0.5701759 -0.0390315 0.0790673 :EIG00021: 0.0955372 0.0955372 0.1523640 0.1593065 0.1593065 :EIG00026: 0.2854758 0.2879189 0.3304655 0.3456122 0.3456122 :EIG00031: 0.3795073 0.4271444 0.5278173 0.5278173 0.5880690 :EIG00036: 0.7364273 0.7983767 0.8923258 0.8923258 0.9150278 :EIG00041: 1.2863313 1.3448164 1.3572616 1.3694554 1.3755322 :EIG00046: 1.3796863 1.3796863 1.4297703 1.4671658 1.4671658 :EIG00051: 1.5863931 1.5863931 1.6775162 1.7094665 1.8900659 :EIG00056: 1.9657511 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082682 0.146881 2.00000000 :BAN00023: 23 0.101097 0.159652 2.00000000 :BAN00024: 24 0.121910 0.179534 2.00000000 :BAN00025: 25 0.157499 0.241785 2.00000000 :BAN00026: 26 0.202993 0.289316 2.00000000 :BAN00027: 27 0.223857 0.300999 2.00000000 :BAN00028: 28 0.226114 0.330465 1.99964789 :BAN00029: 29 0.270076 0.359465 1.92603430 :BAN00030: 30 0.270076 0.359465 1.85878320 :BAN00031: 31 0.307456 0.454378 0.11876873 :BAN00032: 32 0.307721 0.455585 0.09676588 :BAN00033: 33 0.393920 0.527817 0.00000000 :BAN00034: 34 0.393920 0.527817 0.00000000 :BAN00035: 35 0.588069 0.851784 0.00000000 :BAN00036: 36 0.695226 0.862258 0.00000000 :BAN00037: 37 0.771432 0.970835 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83030 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42125 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049694 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3837 6.4379 6.1838 0.0345 2.1280 4.3099 0.0000 1.3827 1.2374 1.2390 2.3247 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0516 0.3906 0.1032 6.1277 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.620100 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643481 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7441 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1237 0.0002 -2.7296 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: 0.1027 0.0780 2.1690 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.438350 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170055372 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5364981505 = 26.189982759 sum_i Sigma_oo(i)*n(i)/2= 81.9538750725 *n/2= 81.9578589351 :EORB -0.649928104704 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460238825 Ry :2S 001: 2S -59.384855833 Ry :2PP001: 2P* -51.086991795 Ry :2P 001: 2P -50.169575942 Ry :3S 001: 3S -6.055631342 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.256 0.000 0.000 -1423.256 :1S 002: 1S -918.028596595 Ry :2S 002: 2S -117.294250581 Ry :2PP002: 2P* -105.141850791 Ry :2P 002: 2P -102.072468586 Ry :3S 002: 3S -14.906982758 Ry :3PP002: 3P* -10.751680375 Ry :3P 002: 3P -10.320119452 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.798897 0.000000 14883.080740 14888.879637 :RTO002: 2 54.280730 0.000000 39112.308891 39166.589620 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136062 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0487612 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430842 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169190 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486590 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6428815 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006595 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001994 :DIS : CHARGE DISTANCE ( 0.0006595 for atom 1 spin 1) 0.0004295 :BIG check (qbig,qrms,qtot) 0.220D-03 0.345D-03 0.429D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77515 DISTAN 0.134D-02 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.506D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.221D+01 :INFO : Block 2 0.764D+00 :INFO : Block 3 0.962D+00 :INFO : Dynamic rescale 0.319D+01 :INFO : Number of Memory Steps 8 Skipping 140 :INFO : Reduction 1.1030 Expected 0.2881 Next 0.2455 All 1.1822 :INFO : Bounds 0.435D-01 0.200D+00 0.407D+00 0.435D-01 :DIRM : MEMORY 8/8 RESCALE 3.194 RED 1.103 PRED 0.288 NEXT 0.245 :INFO : DMIXM and Projections 0.435D-01 0.245D+00 :DIRP : |BROYD|= 0.461D-04 |PRATT|= 0.940D-04 ANGLE= 108.7 DEGREES :DIRB : |BROYD|= 0.132D-03 |PRATT|= 0.429D-03 ANGLE= 127.6 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169211 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486557 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6428838 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.623800 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.337 0.000 0.000 366.337 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.337 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.337000000 partial forces ------- FeSe.scf0 -------- --------- :ITE164:164. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31482E+00 :EFG001: EFG = 0.43661 *10**21 V / m**2 V20 TOT/SRF= 0.37811 -0.05031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21830 0.00000 0.00000 -0.21830 0.00000 0.00000 0.00000 -0.21830 0.00000 0.00000 -0.21830 0.00000 0.00000 0.00000 0.43661 0.00000 0.00000 0.43661 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.46994 *10**21 V / m**2 V20 TOT/SRF= -3.87108 0.00926 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.23497 0.00000 0.00000 2.23497 0.00000 0.00000 0.00000 2.23497 0.00000 0.00000 2.23497 0.00000 0.00000 0.00000 -4.46994 0.00000 0.00000 -4.46994 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.491 0.000 0.000 1789.491 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490230E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490230E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457301E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457301E-03 :DEN : DENSITY INTEGRALS = -6223.862120 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65655 0.65084 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42492 -0.65655 -0.76837 v5,v5c,v5x 0.17169 0.65084 -0.47915 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07539 0.75318 -0.67779 v5,v5c,v5x 0.07539 0.75318 -0.67779 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694198 -3.5694198 -3.5609456 -3.5609456 -3.5573451 :EIG00006: -3.5554639 -3.1245467 -3.1244862 -3.1240390 -3.1240181 :EIG00011: -3.1235246 -3.1235246 -3.1234770 -3.1234770 -3.1227824 :EIG00016: -3.1227391 -0.6613638 -0.5701753 -0.0390316 0.0790654 :EIG00021: 0.0955369 0.0955369 0.1523604 0.1593064 0.1593064 :EIG00026: 0.2854759 0.2879188 0.3304612 0.3456113 0.3456113 :EIG00031: 0.3795026 0.4271435 0.5278165 0.5278165 0.5880689 :EIG00036: 0.7364259 0.7983767 0.8923252 0.8923252 0.9150284 :EIG00041: 1.2863309 1.3448160 1.3572621 1.3694549 1.3755315 :EIG00046: 1.3796863 1.3796863 1.4297708 1.4671653 1.4671653 :EIG00051: 1.5863923 1.5863923 1.6775137 1.7094665 1.8900646 :EIG00056: 1.9657499 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082682 0.146880 2.00000000 :BAN00023: 23 0.101095 0.159649 2.00000000 :BAN00024: 24 0.121909 0.179534 2.00000000 :BAN00025: 25 0.157499 0.241782 2.00000000 :BAN00026: 26 0.202991 0.289316 2.00000000 :BAN00027: 27 0.223855 0.300998 2.00000000 :BAN00028: 28 0.226113 0.330461 1.99965699 :BAN00029: 29 0.270075 0.359464 1.92602950 :BAN00030: 30 0.270075 0.359464 1.85878149 :BAN00031: 31 0.307455 0.454377 0.11876663 :BAN00032: 32 0.307720 0.455584 0.09676538 :BAN00033: 33 0.393918 0.527817 0.00000000 :BAN00034: 34 0.393918 0.527817 0.00000000 :BAN00035: 35 0.588069 0.851785 0.00000000 :BAN00036: 36 0.695225 0.862257 0.00000000 :BAN00037: 37 0.771431 0.970834 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83029 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42125 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049704 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3837 6.4379 6.1838 0.0345 2.1280 4.3099 0.0000 1.3827 1.2374 1.2390 2.3247 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0516 0.3906 0.1032 6.1277 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.621538 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643477 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7441 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1237 0.0002 -2.7296 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: 0.1027 0.0780 2.1690 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.438125 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170097162 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5364981505 = 26.189982759 sum_i Sigma_oo(i)*n(i)/2= 81.9538750725 *n/2= 81.9578589351 :EORB -0.649928104704 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460239561 Ry :2S 001: 2S -59.384858708 Ry :2PP001: 2P* -51.086994432 Ry :2P 001: 2P -50.169578600 Ry :3S 001: 3S -6.055634218 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.209 0.000 0.000 -1423.209 :1S 002: 1S -918.028595734 Ry :2S 002: 2S -117.294249737 Ry :2PP002: 2P* -105.141849942 Ry :2P 002: 2P -102.072467738 Ry :3S 002: 3S -14.906982046 Ry :3PP002: 3P* -10.751679664 Ry :3P 002: 3P -10.320118743 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.798895 0.000000 14883.080819 14888.879714 :RTO002: 2 54.280707 0.000000 39112.308763 39166.589470 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6135969 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0487709 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430793 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169211 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486557 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6428838 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006744 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001931 :DIS : CHARGE DISTANCE ( 0.0006744 for atom 1 spin 1) 0.0004338 :BIG check (qbig,qrms,qtot) 0.225D-03 0.351D-03 0.434D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77516 DISTAN 0.135D-02 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.517D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.220D+01 :INFO : Block 2 0.743D+00 :INFO : Block 3 0.101D+01 :INFO : Dynamic rescale 0.322D+01 :INFO : Number of Memory Steps 8 Skipping 141 :INFO : Reduction 1.0139 Expected 0.2455 Next 0.1663 All 1.0196 :INFO : Bounds 0.427D-01 0.200D+00 0.601D+00 0.427D-01 :DIRM : MEMORY 8/8 RESCALE 3.219 RED 1.014 PRED 0.245 NEXT 0.166 :INFO : DMIXM and Projections 0.427D-01 0.166D+00 :DIRP : |BROYD|= 0.810D-03 |PRATT|= 0.936D-04 ANGLE= 48.4 DEGREES :DIRB : |BROYD|= 0.192D-02 |PRATT|= 0.429D-03 ANGLE= 42.7 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168765 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486734 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6428884 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.623802 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.282 0.000 0.000 366.282 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.282 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.282000000 partial forces ------- FeSe.scf0 -------- --------- :ITE165:165. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31477E+00 :EFG001: EFG = 0.44659 *10**21 V / m**2 V20 TOT/SRF= 0.38676 -0.05026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22330 0.00000 0.00000 -0.22330 0.00000 0.00000 0.00000 -0.22330 0.00000 0.00000 -0.22330 0.00000 0.00000 0.00000 0.44659 0.00000 0.00000 0.44659 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.43742 *10**21 V / m**2 V20 TOT/SRF= -3.84292 0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21871 0.00000 0.00000 2.21871 0.00000 0.00000 0.00000 2.21871 0.00000 0.00000 2.21871 0.00000 0.00000 0.00000 -4.43742 0.00000 0.00000 -4.43742 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.835 0.000 0.000 1790.835 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486804E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486804E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459868E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459868E-03 :DEN : DENSITY INTEGRALS = -6223.863233 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65654 0.65089 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42492 -0.65654 -0.76838 v5,v5c,v5x 0.17173 0.65089 -0.47917 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07539 0.75321 -0.67782 v5,v5c,v5x 0.07539 0.75321 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693804 -3.5693804 -3.5609058 -3.5609058 -3.5573729 :EIG00006: -3.5554917 -3.1245271 -3.1244666 -3.1240190 -3.1239981 :EIG00011: -3.1235186 -3.1235186 -3.1234710 -3.1234710 -3.1227812 :EIG00016: -3.1227379 -0.6613708 -0.5701808 -0.0390376 0.0790749 :EIG00021: 0.0955304 0.0955304 0.1523861 0.1593034 0.1593034 :EIG00026: 0.2854590 0.2879080 0.3304987 0.3456098 0.3456098 :EIG00031: 0.3795462 0.4271543 0.5278252 0.5278252 0.5880603 :EIG00036: 0.7364290 0.7983733 0.8923257 0.8923257 0.9150223 :EIG00041: 1.2863356 1.3448240 1.3572543 1.3694661 1.3755352 :EIG00046: 1.3796729 1.3796729 1.4297662 1.4671733 1.4671733 :EIG00051: 1.5864036 1.5864036 1.6775153 1.7094586 1.8900567 :EIG00056: 1.9657603 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082677 0.146886 2.00000000 :BAN00023: 23 0.101105 0.159673 2.00000000 :BAN00024: 24 0.121909 0.179528 2.00000000 :BAN00025: 25 0.157496 0.241800 2.00000000 :BAN00026: 26 0.202992 0.289299 2.00000000 :BAN00027: 27 0.223863 0.300992 2.00000000 :BAN00028: 28 0.226104 0.330499 1.99954756 :BAN00029: 29 0.270070 0.359461 1.92608687 :BAN00030: 30 0.270070 0.359461 1.85882409 :BAN00031: 31 0.307451 0.454385 0.11878000 :BAN00032: 32 0.307717 0.455592 0.09676148 :BAN00033: 33 0.393932 0.527825 0.00000000 :BAN00034: 34 0.393932 0.527825 0.00000000 :BAN00035: 35 0.588060 0.851774 0.00000000 :BAN00036: 36 0.695228 0.862265 0.00000000 :BAN00037: 37 0.771443 0.970842 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83031 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049699 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3837 6.4379 6.1838 0.0345 2.1280 4.3100 0.0000 1.3829 1.2372 1.2389 2.3249 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0516 0.3906 0.1032 6.1277 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.602218 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643464 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7441 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7296 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: 0.1027 0.0780 2.1690 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.441937 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169651037 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5364981505 = 26.189982759 sum_i Sigma_oo(i)*n(i)/2= 81.9538750725 *n/2= 81.9578589351 :EORB -0.649928104704 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460280837 Ry :2S 001: 2S -59.384843133 Ry :2PP001: 2P* -51.086985316 Ry :2P 001: 2P -50.169568913 Ry :3S 001: 3S -6.055614200 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.713 0.000 0.000 -1423.713 :1S 002: 1S -918.028572080 Ry :2S 002: 2S -117.294231205 Ry :2PP002: 2P* -105.141830574 Ry :2P 002: 2P -102.072448489 Ry :3S 002: 3S -14.906971073 Ry :3PP002: 3P* -10.751668706 Ry :3P 002: 3P -10.320107920 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799122 0.000000 14883.078878 14888.878000 :RTO002: 2 54.280885 0.000000 39112.310336 39166.591221 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136328 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0487657 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430664 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168765 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486734 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6428884 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004607 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001748 :DIS : CHARGE DISTANCE ( 0.0004607 for atom 1 spin 1) 0.0003177 :BIG check (qbig,qrms,qtot) 0.154D-03 0.246D-03 0.318D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77507 DISTAN 0.105D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.383D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.219D+01 :INFO : Block 2 0.723D+00 :INFO : Block 3 0.107D+01 :INFO : Dynamic rescale 0.324D+01 :INFO : Number of Memory Steps 8 Skipping 142 :INFO : Reduction 0.7603 Expected 0.1663 Next 0.2048 All 0.7429 :INFO : Bounds 0.575D-01 0.200D+00 0.488D+00 0.575D-01 :DIRM : MEMORY 8/8 RESCALE 3.238 RED 0.760 PRED 0.166 NEXT 0.205 :INFO : DMIXM and Projections 0.575D-01 0.205D+00 :DIRP : |BROYD|= 0.110D-03 |PRATT|= 0.987D-04 ANGLE= 43.8 DEGREES :DIRB : |BROYD|= 0.185D-03 |PRATT|= 0.430D-03 ANGLE= 45.9 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168652 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486737 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6428937 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.623803 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.122 0.000 0.000 367.122 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.122 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.122000000 partial forces ------- FeSe.scf0 -------- --------- :ITE166:166. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31477E+00 :EFG001: EFG = 0.44658 *10**21 V / m**2 V20 TOT/SRF= 0.38675 -0.05026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22329 0.00000 0.00000 -0.22329 0.00000 0.00000 0.00000 -0.22329 0.00000 0.00000 -0.22329 0.00000 0.00000 0.00000 0.44658 0.00000 0.00000 0.44658 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 Se VCOUL-ZERO = 0.12963E+00 :EFG002: EFG = -4.43510 *10**21 V / m**2 V20 TOT/SRF= -3.84091 0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21755 0.00000 0.00000 2.21755 0.00000 0.00000 0.00000 2.21755 0.00000 0.00000 2.21755 0.00000 0.00000 0.00000 -4.43510 0.00000 0.00000 -4.43510 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.671 0.000 0.000 1790.671 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486340E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486340E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460007E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460007E-03 :DEN : DENSITY INTEGRALS = -6223.863576 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65653 0.65089 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42491 -0.65653 -0.76838 v5,v5c,v5x 0.17173 0.65089 -0.47916 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07539 0.75321 -0.67782 v5,v5c,v5x 0.07539 0.75321 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693748 -3.5693748 -3.5609001 -3.5609001 -3.5573707 :EIG00006: -3.5554894 -3.1245244 -3.1244639 -3.1240163 -3.1239954 :EIG00011: -3.1235169 -3.1235169 -3.1234694 -3.1234694 -3.1227799 :EIG00016: -3.1227366 -0.6613708 -0.5701807 -0.0390380 0.0790768 :EIG00021: 0.0955320 0.0955320 0.1523902 0.1593042 0.1593042 :EIG00026: 0.2854608 0.2879094 0.3305040 0.3456123 0.3456123 :EIG00031: 0.3795519 0.4271536 0.5278270 0.5278270 0.5880588 :EIG00036: 0.7364291 0.7983741 0.8923257 0.8923257 0.9150224 :EIG00041: 1.2863348 1.3448243 1.3572539 1.3694672 1.3755342 :EIG00046: 1.3796726 1.3796726 1.4297667 1.4671726 1.4671726 :EIG00051: 1.5864032 1.5864032 1.6775081 1.7094577 1.8900510 :EIG00056: 1.9657614 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082678 0.146887 2.00000000 :BAN00023: 23 0.101107 0.159677 2.00000000 :BAN00024: 24 0.121910 0.179529 2.00000000 :BAN00025: 25 0.157497 0.241804 2.00000000 :BAN00026: 26 0.202995 0.289301 2.00000000 :BAN00027: 27 0.223866 0.300993 2.00000000 :BAN00028: 28 0.226105 0.330504 1.99953825 :BAN00029: 29 0.270072 0.359463 1.92609182 :BAN00030: 30 0.270072 0.359463 1.85882408 :BAN00031: 31 0.307455 0.454387 0.11878266 :BAN00032: 32 0.307720 0.455594 0.09676319 :BAN00033: 33 0.393935 0.527827 0.00000000 :BAN00034: 34 0.393935 0.527827 0.00000000 :BAN00035: 35 0.588059 0.851775 0.00000000 :BAN00036: 36 0.695226 0.862264 0.00000000 :BAN00037: 37 0.771444 0.970842 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83031 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049679 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3837 6.4379 6.1838 0.0345 2.1280 4.3100 0.0000 1.3829 1.2372 1.2388 2.3249 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0516 0.3906 0.1032 6.1277 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.601330 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643471 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7441 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7296 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: 0.1027 0.0780 2.1690 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.442475 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169512053 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5364981505 = 26.189982759 sum_i Sigma_oo(i)*n(i)/2= 81.9538750725 *n/2= 81.9578589351 :EORB -0.649928104704 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460282079 Ry :2S 001: 2S -59.384837934 Ry :2PP001: 2P* -51.086980841 Ry :2P 001: 2P -50.169564373 Ry :3S 001: 3S -6.055609358 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.593 0.000 0.000 -1423.593 :1S 002: 1S -918.028567194 Ry :2S 002: 2S -117.294227212 Ry :2PP002: 2P* -105.141826423 Ry :2P 002: 2P -102.072444361 Ry :3S 002: 3S -14.906968957 Ry :3PP002: 3P* -10.751666592 Ry :3P 002: 3P -10.320105841 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799126 0.000000 14883.078611 14888.877737 :RTO002: 2 54.280864 0.000000 39112.310329 39166.591193 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136576 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0487458 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430739 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168652 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486737 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6428937 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004310 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001754 :DIS : CHARGE DISTANCE ( 0.0004310 for atom 1 spin 1) 0.0003032 :BIG check (qbig,qrms,qtot) 0.144D-03 0.233D-03 0.303D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77509 DISTAN 0.100D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.368D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.218D+01 :INFO : Block 2 0.704D+00 :INFO : Block 3 0.114D+01 :INFO : Dynamic rescale 0.326D+01 :INFO : Number of Memory Steps 8 Skipping 143 :INFO : Reduction 0.9575 Expected 0.2048 Next 0.0878 All 0.9612 :INFO : Bounds 0.598D-01 0.200D+00 0.114D+01 0.598D-01 :DIRM : MEMORY 8/8 RESCALE 3.258 RED 0.958 PRED 0.205 NEXT 0.088 :INFO : DMIXM and Projections 0.598D-01 0.878D-01 :DIRP : |BROYD|= 0.588D-03 |PRATT|= 0.985D-04 ANGLE= 49.2 DEGREES :DIRB : |BROYD|= 0.974D-03 |PRATT|= 0.430D-03 ANGLE= 86.9 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168282 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486555 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429304 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.623799 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.078 0.000 0.000 367.078 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.078 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.078000000 partial forces ------- FeSe.scf0 -------- --------- :ITE167:167. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31478E+00 :EFG001: EFG = 0.43987 *10**21 V / m**2 V20 TOT/SRF= 0.38094 -0.05026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21994 0.00000 0.00000 -0.21994 0.00000 0.00000 0.00000 -0.21994 0.00000 0.00000 -0.21994 0.00000 0.00000 0.00000 0.43987 0.00000 0.00000 0.43987 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 Se VCOUL-ZERO = 0.12963E+00 :EFG002: EFG = -4.43812 *10**21 V / m**2 V20 TOT/SRF= -3.84353 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21906 0.00000 0.00000 2.21906 0.00000 0.00000 0.00000 2.21906 0.00000 0.00000 2.21906 0.00000 0.00000 0.00000 -4.43812 0.00000 0.00000 -4.43812 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.031 0.000 0.000 1789.031 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484911E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484911E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459554E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459554E-03 :DEN : DENSITY INTEGRALS = -6223.864337 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65653 0.65086 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42490 -0.65653 -0.76837 v5,v5c,v5x 0.17172 0.65086 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75320 -0.67781 v5,v5c,v5x 0.07540 0.75320 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693802 -3.5693802 -3.5609055 -3.5609055 -3.5573553 :EIG00006: -3.5554740 -3.1245138 -3.1244533 -3.1240055 -3.1239847 :EIG00011: -3.1235060 -3.1235060 -3.1234584 -3.1234584 -3.1227690 :EIG00016: -3.1227258 -0.6613684 -0.5701777 -0.0390409 0.0790737 :EIG00021: 0.0955381 0.0955381 0.1523855 0.1593073 0.1593073 :EIG00026: 0.2854704 0.2879149 0.3304985 0.3456173 0.3456173 :EIG00031: 0.3795448 0.4271407 0.5278278 0.5278278 0.5880505 :EIG00036: 0.7364187 0.7983781 0.8923213 0.8923213 0.9150267 :EIG00041: 1.2863261 1.3448216 1.3572553 1.3694674 1.3755234 :EIG00046: 1.3796723 1.3796723 1.4297729 1.4671638 1.4671638 :EIG00051: 1.5863930 1.5863930 1.6774535 1.7094532 1.8900124 :EIG00056: 1.9657578 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082683 0.146888 2.00000000 :BAN00023: 23 0.101104 0.159673 2.00000000 :BAN00024: 24 0.121914 0.179534 2.00000000 :BAN00025: 25 0.157500 0.241803 2.00000000 :BAN00026: 26 0.202998 0.289311 2.00000000 :BAN00027: 27 0.223865 0.300994 2.00000000 :BAN00028: 28 0.226110 0.330498 1.99956677 :BAN00029: 29 0.270078 0.359469 1.92607972 :BAN00030: 30 0.270078 0.359469 1.85880570 :BAN00031: 31 0.307461 0.454386 0.11878027 :BAN00032: 32 0.307727 0.455593 0.09676754 :BAN00033: 33 0.393936 0.527828 0.00000000 :BAN00034: 34 0.393936 0.527828 0.00000000 :BAN00035: 35 0.588050 0.851778 0.00000000 :BAN00036: 36 0.695211 0.862252 0.00000000 :BAN00037: 37 0.771439 0.970839 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83031 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049638 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3837 6.4379 6.1837 0.0345 2.1280 4.3100 0.0000 1.3828 1.2373 1.2389 2.3248 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0516 0.3906 0.1032 6.1276 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.607649 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643484 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7441 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7296 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: 0.1027 0.0780 2.1690 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.443583 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169236962 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5364981505 = 26.189982759 sum_i Sigma_oo(i)*n(i)/2= 81.9538750725 *n/2= 81.9578589351 :EORB -0.649928104704 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460300737 Ry :2S 001: 2S -59.384840424 Ry :2PP001: 2P* -51.086985269 Ry :2P 001: 2P -50.169568624 Ry :3S 001: 3S -6.055607830 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.624 0.000 0.000 -1422.624 :1S 002: 1S -918.028542128 Ry :2S 002: 2S -117.294205888 Ry :2PP002: 2P* -105.141804382 Ry :2P 002: 2P -102.072422425 Ry :3S 002: 3S -14.906957794 Ry :3PP002: 3P* -10.751655442 Ry :3P 002: 3P -10.320094879 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799074 0.000000 14883.078025 14888.877099 :RTO002: 2 54.280638 0.000000 39112.309287 39166.589925 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6137131 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0487052 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430867 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168282 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486555 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429304 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004164 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001484 :DIS : CHARGE DISTANCE ( 0.0004164 for atom 1 spin 1) 0.0002824 :BIG check (qbig,qrms,qtot) 0.139D-03 0.221D-03 0.282D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77528 DISTAN 0.817D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.377D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.219D+01 :INFO : Block 2 0.684D+00 :INFO : Block 3 0.124D+01 :INFO : Dynamic rescale 0.331D+01 :INFO : Number of Memory Steps 8 Skipping 144 :INFO : Reduction 0.9250 Expected 0.0878 Next 0.0751 All 1.0128 :INFO : Bounds 0.590D-01 0.200D+00 0.133D+01 0.590D-01 :DIRM : MEMORY 8/8 RESCALE 3.308 RED 0.925 PRED 0.088 NEXT 0.075 :INFO : DMIXM and Projections 0.590D-01 0.751D-01 :DIRP : |BROYD|= 0.850D-04 |PRATT|= 0.805D-04 ANGLE= 40.2 DEGREES :DIRB : |BROYD|= 0.226D-03 |PRATT|= 0.430D-03 ANGLE= 32.3 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168163 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486523 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429396 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.623789 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.407 0.000 0.000 366.407 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.407 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.407000000 partial forces ------- FeSe.scf0 -------- --------- :ITE168:168. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31478E+00 :EFG001: EFG = 0.44153 *10**21 V / m**2 V20 TOT/SRF= 0.38238 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22077 0.00000 0.00000 -0.22077 0.00000 0.00000 0.00000 -0.22077 0.00000 0.00000 -0.22077 0.00000 0.00000 0.00000 0.44153 0.00000 0.00000 0.44153 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 Se VCOUL-ZERO = 0.12963E+00 :EFG002: EFG = -4.43694 *10**21 V / m**2 V20 TOT/SRF= -3.84251 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21847 0.00000 0.00000 2.21847 0.00000 0.00000 0.00000 2.21847 0.00000 0.00000 2.21847 0.00000 0.00000 0.00000 -4.43694 0.00000 0.00000 -4.43694 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.832 0.000 0.000 1788.832 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484793E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484793E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459558E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459558E-03 :DEN : DENSITY INTEGRALS = -6223.864539 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65652 0.65085 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42489 -0.65652 -0.76837 v5,v5c,v5x 0.17172 0.65085 -0.47913 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75320 -0.67781 v5,v5c,v5x 0.07540 0.75320 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693744 -3.5693744 -3.5608997 -3.5608997 -3.5573593 :EIG00006: -3.5554780 -3.1245119 -3.1244514 -3.1240036 -3.1239827 :EIG00011: -3.1235042 -3.1235042 -3.1234566 -3.1234566 -3.1227673 :EIG00016: -3.1227241 -0.6613670 -0.5701761 -0.0390399 0.0790779 :EIG00021: 0.0955387 0.0955387 0.1523913 0.1593082 0.1593082 :EIG00026: 0.2854680 0.2879129 0.3305052 0.3456176 0.3456176 :EIG00031: 0.3795515 0.4271410 0.5278282 0.5278282 0.5880501 :EIG00036: 0.7364203 0.7983771 0.8923228 0.8923228 0.9150249 :EIG00041: 1.2863255 1.3448210 1.3572559 1.3694681 1.3755228 :EIG00046: 1.3796730 1.3796730 1.4297734 1.4671630 1.4671630 :EIG00051: 1.5863928 1.5863928 1.6774477 1.7094524 1.8900091 :EIG00056: 1.9657595 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082684 0.146890 2.00000000 :BAN00023: 23 0.101107 0.159679 2.00000000 :BAN00024: 24 0.121916 0.179535 2.00000000 :BAN00025: 25 0.157501 0.241807 2.00000000 :BAN00026: 26 0.202999 0.289308 2.00000000 :BAN00027: 27 0.223869 0.300991 2.00000000 :BAN00028: 28 0.226111 0.330505 1.99954760 :BAN00029: 29 0.270078 0.359469 1.92608869 :BAN00030: 30 0.270078 0.359469 1.85881086 :BAN00031: 31 0.307462 0.454387 0.11878500 :BAN00032: 32 0.307727 0.455594 0.09676785 :BAN00033: 33 0.393938 0.527828 0.00000000 :BAN00034: 34 0.393938 0.527828 0.00000000 :BAN00035: 35 0.588050 0.851778 0.00000000 :BAN00036: 36 0.695210 0.862251 0.00000000 :BAN00037: 37 0.771439 0.970840 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83031 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42127 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049631 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3837 6.4379 6.1837 0.0345 2.1280 4.3100 0.0000 1.3828 1.2372 1.2389 2.3248 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0516 0.3906 0.1032 6.1276 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.604867 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643484 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7441 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7296 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: 0.1027 0.0780 2.1690 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.443747 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169127223 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5364981505 = 26.189982759 sum_i Sigma_oo(i)*n(i)/2= 81.9538750725 *n/2= 81.9578589351 :EORB -0.649928104704 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460299165 Ry :2S 001: 2S -59.384836939 Ry :2PP001: 2P* -51.086981991 Ry :2P 001: 2P -50.169565328 Ry :3S 001: 3S -6.055605137 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.498 0.000 0.000 -1422.498 :1S 002: 1S -918.028542742 Ry :2S 002: 2S -117.294206159 Ry :2PP002: 2P* -105.141804764 Ry :2P 002: 2P -102.072422792 Ry :3S 002: 3S -14.906955932 Ry :3PP002: 3P* -10.751653580 Ry :3P 002: 3P -10.320092977 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799075 0.000000 14883.077855 14888.876931 :RTO002: 2 54.280570 0.000000 39112.309352 39166.589921 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6137282 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486976 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430868 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168163 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486523 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429396 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004036 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001387 :DIS : CHARGE DISTANCE ( 0.0004036 for atom 1 spin 1) 0.0002711 :BIG check (qbig,qrms,qtot) 0.135D-03 0.213D-03 0.271D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77531 DISTAN 0.768D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.360D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.219D+01 :INFO : Block 2 0.665D+00 :INFO : Block 3 0.138D+01 :INFO : Dynamic rescale 0.336D+01 :INFO : Number of Memory Steps 8 Skipping 145 :INFO : Reduction 0.9490 Expected 0.0751 Next 0.0636 All 0.9565 :INFO : Bounds 0.617D-01 0.200D+00 0.157D+01 0.617D-01 :DIRM : MEMORY 8/8 RESCALE 3.362 RED 0.949 PRED 0.075 NEXT 0.064 :INFO : DMIXM and Projections 0.617D-01 0.636D-01 :DIRP : |BROYD|= 0.194D-03 |PRATT|= 0.805D-04 ANGLE= 34.5 DEGREES :DIRB : |BROYD|= 0.642D-03 |PRATT|= 0.430D-03 ANGLE= 29.1 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167867 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486452 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429615 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.623789 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.334 0.000 0.000 366.334 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.334 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.334000000 partial forces ------- FeSe.scf0 -------- --------- :ITE169:169. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31478E+00 :EFG001: EFG = 0.44680 *10**21 V / m**2 V20 TOT/SRF= 0.38694 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22340 0.00000 0.00000 -0.22340 0.00000 0.00000 0.00000 -0.22340 0.00000 0.00000 -0.22340 0.00000 0.00000 0.00000 0.44680 0.00000 0.00000 0.44680 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 Se VCOUL-ZERO = 0.12963E+00 :EFG002: EFG = -4.43311 *10**21 V / m**2 V20 TOT/SRF= -3.83919 0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21655 0.00000 0.00000 2.21655 0.00000 0.00000 0.00000 2.21655 0.00000 0.00000 2.21655 0.00000 0.00000 0.00000 -4.43311 0.00000 0.00000 -4.43311 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.509 0.000 0.000 1788.509 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484639E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484639E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459636E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459636E-03 :DEN : DENSITY INTEGRALS = -6223.865140 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65650 0.65085 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42487 -0.65650 -0.76837 v5,v5c,v5x 0.17172 0.65085 -0.47913 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693570 -3.5693570 -3.5608823 -3.5608823 -3.5573714 :EIG00006: -3.5554902 -3.1245067 -3.1244461 -3.1239982 -3.1239773 :EIG00011: -3.1234994 -3.1234994 -3.1234519 -3.1234519 -3.1227629 :EIG00016: -3.1227197 -0.6613633 -0.5701720 -0.0390368 0.0790897 :EIG00021: 0.0955396 0.0955396 0.1524078 0.1593102 0.1593102 :EIG00026: 0.2854607 0.2879071 0.3305247 0.3456183 0.3456183 :EIG00031: 0.3795711 0.4271437 0.5278297 0.5278297 0.5880497 :EIG00036: 0.7364256 0.7983741 0.8923272 0.8923272 0.9150196 :EIG00041: 1.2863251 1.3448199 1.3572577 1.3694705 1.3755223 :EIG00046: 1.3796744 1.3796744 1.4297741 1.4671620 1.4671620 :EIG00051: 1.5863939 1.5863939 1.6774375 1.7094507 1.8900039 :EIG00056: 1.9657650 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082685 0.146895 2.00000000 :BAN00023: 23 0.101117 0.159694 2.00000000 :BAN00024: 24 0.121920 0.179537 2.00000000 :BAN00025: 25 0.157503 0.241818 2.00000000 :BAN00026: 26 0.203001 0.289301 2.00000000 :BAN00027: 27 0.223879 0.300986 2.00000000 :BAN00028: 28 0.226112 0.330525 1.99949078 :BAN00029: 29 0.270079 0.359470 1.92611686 :BAN00030: 30 0.270079 0.359470 1.85883092 :BAN00031: 31 0.307462 0.454392 0.11880074 :BAN00032: 32 0.307727 0.455598 0.09677015 :BAN00033: 33 0.393944 0.527830 0.00000000 :BAN00034: 34 0.393944 0.527830 0.00000000 :BAN00035: 35 0.588050 0.851779 0.00000000 :BAN00036: 36 0.695208 0.862252 0.00000000 :BAN00037: 37 0.771442 0.970844 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83032 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42127 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049614 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3837 6.4379 6.1837 0.0345 2.1280 4.3100 0.0000 1.3829 1.2371 1.2388 2.3249 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0516 0.3906 0.1032 6.1276 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.596439 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643482 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7441 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7295 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: 0.1027 0.0780 2.1690 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.444066 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168823687 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5364981505 = 26.189982759 sum_i Sigma_oo(i)*n(i)/2= 81.9538750725 *n/2= 81.9578589351 :EORB -0.649928104704 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460290899 Ry :2S 001: 2S -59.384824979 Ry :2PP001: 2P* -51.086970387 Ry :2P 001: 2P -50.169553693 Ry :3S 001: 3S -6.055597100 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.280 0.000 0.000 -1422.280 :1S 002: 1S -918.028544962 Ry :2S 002: 2S -117.294207389 Ry :2PP002: 2P* -105.141806310 Ry :2P 002: 2P -102.072424295 Ry :3S 002: 3S -14.906951001 Ry :3PP002: 3P* -10.751648648 Ry :3P 002: 3P -10.320087931 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799094 0.000000 14883.077418 14888.876512 :RTO002: 2 54.280408 0.000000 39112.309621 39166.590028 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6137667 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486804 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430848 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167867 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486452 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429615 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003618 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001141 :DIS : CHARGE DISTANCE ( 0.0003618 for atom 1 spin 1) 0.0002380 :BIG check (qbig,qrms,qtot) 0.121D-03 0.190D-03 0.238D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77536 DISTAN 0.649D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.312D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.244D+01 :INFO : Block 2 0.645D+00 :INFO : Block 3 0.152D+01 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 146 :INFO : Reduction 0.8551 Expected 0.0636 Next 0.2461 All 0.8646 :INFO : Bounds 0.714D-01 0.200D+00 0.406D+00 0.714D-01 :DIRM : MEMORY 8/8 RESCALE 3.812 RED 0.855 PRED 0.064 NEXT 0.246 :INFO : DMIXM and Projections 0.714D-01 0.246D+00 :DIRP : |BROYD|= 0.102D-02 |PRATT|= 0.892D-04 ANGLE= 35.5 DEGREES :DIRB : |BROYD|= 0.355D-02 |PRATT|= 0.432D-03 ANGLE= 26.6 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166403 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486118 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430680 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.623786 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.229 0.000 0.000 366.229 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.229 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.229000000 partial forces ------- FeSe.scf0 -------- --------- :ITE170:170. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31475E+00 :EFG001: EFG = 0.47568 *10**21 V / m**2 V20 TOT/SRF= 0.41195 -0.04997 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23784 0.00000 0.00000 -0.23784 0.00000 0.00000 0.00000 -0.23784 0.00000 0.00000 -0.23784 0.00000 0.00000 0.00000 0.47568 0.00000 0.00000 0.47568 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.40836 *10**21 V / m**2 V20 TOT/SRF= -3.81775 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20418 0.00000 0.00000 2.20418 0.00000 0.00000 0.00000 2.20418 0.00000 0.00000 2.20418 0.00000 0.00000 0.00000 -4.40836 0.00000 0.00000 -4.40836 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.017 0.000 0.000 1788.017 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484473E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484473E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460486E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460486E-03 :DEN : DENSITY INTEGRALS = -6223.869802 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65642 0.65088 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42479 -0.65642 -0.76837 v5,v5c,v5x 0.17174 0.65088 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67783 v5,v5c,v5x 0.07541 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692543 -3.5692543 -3.5607790 -3.5607790 -3.5574278 :EIG00006: -3.5555466 -3.1244697 -3.1244092 -3.1239606 -3.1239397 :EIG00011: -3.1234673 -3.1234673 -3.1234197 -3.1234197 -3.1227329 :EIG00016: -3.1226897 -0.6613447 -0.5701499 -0.0390198 0.0791517 :EIG00021: 0.0955442 0.0955442 0.1524959 0.1593217 0.1593217 :EIG00026: 0.2854265 0.2878837 0.3306340 0.3456259 0.3456259 :EIG00031: 0.3796831 0.4271699 0.5278464 0.5278464 0.5880511 :EIG00036: 0.7364600 0.7983605 0.8923501 0.8923501 0.9149928 :EIG00041: 1.2863339 1.3448195 1.3572674 1.3694874 1.3755267 :EIG00046: 1.3796762 1.3796762 1.4297740 1.4671670 1.4671670 :EIG00051: 1.5864104 1.5864104 1.6774150 1.7094450 1.8899972 :EIG00056: 1.9657983 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082690 0.146922 2.00000000 :BAN00023: 23 0.101171 0.159779 2.00000000 :BAN00024: 24 0.121943 0.179548 2.00000000 :BAN00025: 25 0.157515 0.241881 2.00000000 :BAN00026: 26 0.203018 0.289267 2.00000000 :BAN00027: 27 0.223930 0.300967 2.00000000 :BAN00028: 28 0.226115 0.330634 1.99912392 :BAN00029: 29 0.270085 0.359479 1.92626346 :BAN00030: 30 0.270085 0.359479 1.85894151 :BAN00031: 31 0.307468 0.454421 0.11887622 :BAN00032: 32 0.307733 0.455626 0.09677887 :BAN00033: 33 0.393983 0.527846 0.00000000 :BAN00034: 34 0.393983 0.527846 0.00000000 :BAN00035: 35 0.588051 0.851781 0.00000000 :BAN00036: 36 0.695210 0.862262 0.00000000 :BAN00037: 37 0.771464 0.970867 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83037 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42132 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049532 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3832 1.2366 1.2385 2.3254 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0516 0.3906 0.1032 6.1275 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.550769 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643456 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7441 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0996 0.0618 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.445643 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166883603 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5364981505 = 26.189982759 sum_i Sigma_oo(i)*n(i)/2= 81.9538750725 *n/2= 81.9578589351 :EORB -0.649928104704 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460207498 Ry :2S 001: 2S -59.384728277 Ry :2PP001: 2P* -51.086874433 Ry :2P 001: 2P -50.169457687 Ry :3S 001: 3S -6.055543153 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1421.801 0.000 0.000 -1421.801 :1S 002: 1S -918.028541489 Ry :2S 002: 2S -117.294201655 Ry :2PP002: 2P* -105.141801747 Ry :2P 002: 2P -102.072419575 Ry :3S 002: 3S -14.906916752 Ry :3PP002: 3P* -10.751614407 Ry :3P 002: 3P -10.320053166 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799344 0.000000 14883.074952 14888.874296 :RTO002: 2 54.279642 0.000000 39112.311420 39166.591062 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139838 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485983 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430583 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166403 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486118 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430680 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000387 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000509 :DIS : CHARGE DISTANCE ( 0.0000509 for atom 2 spin 1) 0.0000448 :BIG check (qbig,qrms,qtot) 0.170D-04 0.320D-04 0.448D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77550 DISTAN 0.317D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.633D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.237D+01 :INFO : Block 2 0.657D+00 :INFO : Block 3 0.140D+01 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 147 :INFO : Reduction 0.3741 Expected 0.2461 Next 0.8323 All 0.2211 :INFO : Bounds 0.143D+00 0.200D+00 0.120D+00 0.120D+00 :DIRM : MEMORY 8/8 RESCALE 3.663 RED 0.374 PRED 0.246 NEXT 0.832 :INFO : DMIXM and Projections 0.120D+00 0.832D+00 :DIRP : |BROYD|= 0.137D-03 |PRATT|= 0.705D-04 ANGLE= 15.0 DEGREES :DIRB : |BROYD|= 0.347D-03 |PRATT|= 0.161D-03 ANGLE= 19.7 DEGREES MSEC1 MIXING SCHEME WITH 0.120 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166454 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486090 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430683 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.623775 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.216 0.000 0.000 366.216 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.216 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.216000000 partial forces ------- FeSe.scf0 -------- --------- :ITE171:171. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31474E+00 :EFG001: EFG = 0.47547 *10**21 V / m**2 V20 TOT/SRF= 0.41177 -0.04998 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23773 0.00000 0.00000 -0.23773 0.00000 0.00000 0.00000 -0.23773 0.00000 0.00000 -0.23773 0.00000 0.00000 0.00000 0.47547 0.00000 0.00000 0.47547 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.41032 *10**21 V / m**2 V20 TOT/SRF= -3.81945 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20516 0.00000 0.00000 2.20516 0.00000 0.00000 0.00000 2.20516 0.00000 0.00000 2.20516 0.00000 0.00000 0.00000 -4.41032 0.00000 0.00000 -4.41032 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.393 0.000 0.000 1788.393 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485492E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485492E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460371E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460371E-03 :DEN : DENSITY INTEGRALS = -6223.870215 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65643 0.65089 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42480 -0.65643 -0.76837 v5,v5c,v5x 0.17175 0.65089 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67783 v5,v5c,v5x 0.07541 0.75323 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692576 -3.5692576 -3.5607823 -3.5607823 -3.5574297 :EIG00006: -3.5555485 -3.1244650 -3.1244045 -3.1239559 -3.1239350 :EIG00011: -3.1234616 -3.1234616 -3.1234141 -3.1234141 -3.1227270 :EIG00016: -3.1226837 -0.6613459 -0.5701509 -0.0390202 0.0791492 :EIG00021: 0.0955418 0.0955418 0.1524916 0.1593199 0.1593199 :EIG00026: 0.2854241 0.2878823 0.3306303 0.3456239 0.3456239 :EIG00031: 0.3796788 0.4271709 0.5278455 0.5278455 0.5880493 :EIG00036: 0.7364573 0.7983592 0.8923492 0.8923492 0.9149919 :EIG00041: 1.2863353 1.3448196 1.3572675 1.3694873 1.3755264 :EIG00046: 1.3796733 1.3796733 1.4297730 1.4671671 1.4671671 :EIG00051: 1.5864109 1.5864109 1.6774115 1.7094438 1.8899948 :EIG00056: 1.9657978 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082688 0.146920 2.00000000 :BAN00023: 23 0.101169 0.159775 2.00000000 :BAN00024: 24 0.121941 0.179546 2.00000000 :BAN00025: 25 0.157513 0.241877 2.00000000 :BAN00026: 26 0.203015 0.289264 2.00000000 :BAN00027: 27 0.223926 0.300966 2.00000000 :BAN00028: 28 0.226112 0.330630 1.99913410 :BAN00029: 29 0.270082 0.359476 1.92626311 :BAN00030: 30 0.270082 0.359476 1.85894768 :BAN00031: 31 0.307465 0.454420 0.11887598 :BAN00032: 32 0.307731 0.455625 0.09677913 :BAN00033: 33 0.393979 0.527845 0.00000000 :BAN00034: 34 0.393979 0.527845 0.00000000 :BAN00035: 35 0.588049 0.851779 0.00000000 :BAN00036: 36 0.695209 0.862261 0.00000000 :BAN00037: 37 0.771463 0.970866 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83037 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049484 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1835 0.0345 2.1280 4.3100 0.0000 1.3841 1.2367 1.2380 2.3247 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0516 0.3906 0.1033 6.1274 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.537880 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643448 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0781 2.1690 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.475840 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166939185 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5461141069 = 26.1910125465 sum_i Sigma_oo(i)*n(i)/2= 81.9604401941 *n/2= 82.0198401165 :EORB -0.657625651474 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460204405 Ry :2S 001: 2S -59.384728050 Ry :2PP001: 2P* -51.086873840 Ry :2P 001: 2P -50.169457128 Ry :3S 001: 3S -6.055545870 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.051 0.000 0.000 -1422.051 :1S 002: 1S -918.028524828 Ry :2S 002: 2S -117.294187660 Ry :2PP002: 2P* -105.141787180 Ry :2P 002: 2P -102.072405087 Ry :3S 002: 3S -14.906911182 Ry :3PP002: 3P* -10.751608856 Ry :3P 002: 3P -10.320047774 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799506 0.000000 14883.075208 14888.874715 :RTO002: 2 54.280035 0.000000 39112.310823 39166.590858 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140957 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485504 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430502 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166454 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486090 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430683 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000422 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000343 :DIS : CHARGE DISTANCE ( 0.0000422 for atom 1 spin 1) 0.0000383 :BIG check (qbig,qrms,qtot) 0.141D-04 0.272D-04 0.383D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77553 DISTAN 0.453D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.154D-02 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.238D+01 :INFO : Block 2 0.656D+00 :INFO : Block 3 0.141D+01 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 148 :INFO : Reduction 1.9988 Expected 0.8323 Next 0.3592 All 2.2783 :INFO : Bounds 0.601D-01 0.200D+00 0.278D+00 0.601D-01 :DIRM : MEMORY 8/8 RESCALE 3.678 RED 1.999 PRED 0.832 NEXT 0.359 :INFO : DMIXM and Projections 0.601D-01 0.359D+00 :DIRP : |BROYD|= 0.124D-03 |PRATT|= 0.506D-04 ANGLE= 65.3 DEGREES :DIRB : |BROYD|= 0.424D-03 |PRATT|= 0.183D-03 ANGLE= 38.8 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166445 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486026 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430752 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631547 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.342 0.000 0.000 366.342 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.342 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.342000000 partial forces ------- FeSe.scf0 -------- --------- :ITE172:172. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31475E+00 :EFG001: EFG = 0.47309 *10**21 V / m**2 V20 TOT/SRF= 0.40971 -0.04999 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23655 0.00000 0.00000 -0.23655 0.00000 0.00000 0.00000 -0.23655 0.00000 0.00000 -0.23655 0.00000 0.00000 0.00000 0.47309 0.00000 0.00000 0.47309 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.41428 *10**21 V / m**2 V20 TOT/SRF= -3.82288 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20714 0.00000 0.00000 2.20714 0.00000 0.00000 0.00000 2.20714 0.00000 0.00000 2.20714 0.00000 0.00000 0.00000 -4.41428 0.00000 0.00000 -4.41428 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.931 0.000 0.000 1787.931 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485323E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485323E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460039E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460039E-03 :DEN : DENSITY INTEGRALS = -6223.870222 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65643 0.65088 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42480 -0.65643 -0.76837 v5,v5c,v5x 0.17174 0.65088 -0.47913 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692623 -3.5692623 -3.5607870 -3.5607870 -3.5574221 :EIG00006: -3.5555409 -3.1244659 -3.1244053 -3.1239568 -3.1239359 :EIG00011: -3.1234612 -3.1234612 -3.1234136 -3.1234136 -3.1227261 :EIG00016: -3.1226828 -0.6613439 -0.5701488 -0.0390198 0.0791475 :EIG00021: 0.0955442 0.0955442 0.1524877 0.1593215 0.1593215 :EIG00026: 0.2854291 0.2878858 0.3306252 0.3456256 0.3456256 :EIG00031: 0.3796731 0.4271685 0.5278460 0.5278460 0.5880500 :EIG00036: 0.7364564 0.7983611 0.8923483 0.8923483 0.9149942 :EIG00041: 1.2863343 1.3448190 1.3572692 1.3694867 1.3755249 :EIG00046: 1.3796747 1.3796747 1.4297747 1.4671661 1.4671661 :EIG00051: 1.5864091 1.5864091 1.6774065 1.7094448 1.8899923 :EIG00056: 1.9657962 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082690 0.146920 2.00000000 :BAN00023: 23 0.101167 0.159771 2.00000000 :BAN00024: 24 0.121942 0.179548 2.00000000 :BAN00025: 25 0.157515 0.241875 2.00000000 :BAN00026: 26 0.203016 0.289269 2.00000000 :BAN00027: 27 0.223925 0.300968 2.00000000 :BAN00028: 28 0.226114 0.330625 1.99916127 :BAN00029: 29 0.270084 0.359478 1.92625426 :BAN00030: 30 0.270084 0.359478 1.85893967 :BAN00031: 31 0.307468 0.454419 0.11887311 :BAN00032: 32 0.307733 0.455625 0.09678021 :BAN00033: 33 0.393979 0.527846 0.00000000 :BAN00034: 34 0.393979 0.527846 0.00000000 :BAN00035: 35 0.588050 0.851782 0.00000000 :BAN00036: 36 0.695208 0.862259 0.00000000 :BAN00037: 37 0.771462 0.970865 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83037 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049480 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1835 0.0345 2.1280 4.3100 0.0000 1.3841 1.2368 1.2380 2.3246 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0516 0.3906 0.1033 6.1274 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.541447 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643448 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0781 2.1690 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.475650 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166926968 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5461141069 = 26.1910125465 sum_i Sigma_oo(i)*n(i)/2= 81.9604401941 *n/2= 82.0198401165 :EORB -0.657625651474 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460198003 Ry :2S 001: 2S -59.384726158 Ry :2PP001: 2P* -51.086871393 Ry :2P 001: 2P -50.169454729 Ry :3S 001: 3S -6.055546679 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1421.797 0.000 0.000 -1421.797 :1S 002: 1S -918.028528430 Ry :2S 002: 2S -117.294190538 Ry :2PP002: 2P* -105.141790233 Ry :2P 002: 2P -102.072408116 Ry :3S 002: 3S -14.906911243 Ry :3PP002: 3P* -10.751608909 Ry :3P 002: 3P -10.320047773 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799489 0.000000 14883.075206 14888.874695 :RTO002: 2 54.279971 0.000000 39112.310743 39166.590713 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141028 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485465 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430506 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166445 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486026 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430752 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000391 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000423 :DIS : CHARGE DISTANCE ( 0.0000423 for atom 2 spin 1) 0.0000407 :BIG check (qbig,qrms,qtot) 0.141D-04 0.288D-04 0.407D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77555 DISTAN 0.439D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.136D-02 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.236D+01 :INFO : Block 2 0.658D+00 :INFO : Block 3 0.140D+01 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 149 :INFO : Reduction 0.9268 Expected 0.3592 Next 0.2820 All 0.8906 :INFO : Bounds 0.675D-01 0.200D+00 0.355D+00 0.675D-01 :DIRM : MEMORY 8/8 RESCALE 3.637 RED 0.927 PRED 0.359 NEXT 0.282 :INFO : DMIXM and Projections 0.675D-01 0.282D+00 :DIRP : |BROYD|= 0.157D-03 |PRATT|= 0.544D-04 ANGLE= 99.6 DEGREES :DIRB : |BROYD|= 0.789D-03 |PRATT|= 0.183D-03 ANGLE= 128.6 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166435 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486140 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430643 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631546 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.134 0.000 0.000 366.134 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.134 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.134000000 partial forces ------- FeSe.scf0 -------- --------- :ITE173:173. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31475E+00 :EFG001: EFG = 0.47485 *10**21 V / m**2 V20 TOT/SRF= 0.41123 -0.04997 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23742 0.00000 0.00000 -0.23742 0.00000 0.00000 0.00000 -0.23742 0.00000 0.00000 -0.23742 0.00000 0.00000 0.00000 0.47485 0.00000 0.00000 0.47485 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.40999 *10**21 V / m**2 V20 TOT/SRF= -3.81916 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20499 0.00000 0.00000 2.20499 0.00000 0.00000 0.00000 2.20499 0.00000 0.00000 2.20499 0.00000 0.00000 0.00000 -4.40999 0.00000 0.00000 -4.40999 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.436 0.000 0.000 1788.436 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486060E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486060E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460326E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460326E-03 :DEN : DENSITY INTEGRALS = -6223.870303 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65643 0.65088 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42479 -0.65643 -0.76836 v5,v5c,v5x 0.17175 0.65088 -0.47913 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692581 -3.5692581 -3.5607828 -3.5607828 -3.5574297 :EIG00006: -3.5555485 -3.1244639 -3.1244034 -3.1239548 -3.1239339 :EIG00011: -3.1234604 -3.1234604 -3.1234128 -3.1234128 -3.1227257 :EIG00016: -3.1226825 -0.6613478 -0.5701533 -0.0390208 0.0791493 :EIG00021: 0.0955417 0.0955417 0.1524924 0.1593187 0.1593187 :EIG00026: 0.2854237 0.2878814 0.3306304 0.3456243 0.3456243 :EIG00031: 0.3796786 0.4271682 0.5278437 0.5278437 0.5880468 :EIG00036: 0.7364547 0.7983584 0.8923491 0.8923491 0.9149910 :EIG00041: 1.2863330 1.3448183 1.3572661 1.3694863 1.3755246 :EIG00046: 1.3796735 1.3796735 1.4297732 1.4671643 1.4671643 :EIG00051: 1.5864081 1.5864081 1.6774019 1.7094421 1.8899876 :EIG00056: 1.9657974 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082687 0.146918 2.00000000 :BAN00023: 23 0.101168 0.159776 2.00000000 :BAN00024: 24 0.121940 0.179545 2.00000000 :BAN00025: 25 0.157512 0.241878 2.00000000 :BAN00026: 26 0.203015 0.289264 2.00000000 :BAN00027: 27 0.223927 0.300965 2.00000000 :BAN00028: 28 0.226113 0.330630 1.99913806 :BAN00029: 29 0.270082 0.359477 1.92626604 :BAN00030: 30 0.270082 0.359477 1.85894926 :BAN00031: 31 0.307466 0.454418 0.11888148 :BAN00032: 32 0.307732 0.455624 0.09678331 :BAN00033: 33 0.393979 0.527844 0.00000000 :BAN00034: 34 0.393979 0.527844 0.00000000 :BAN00035: 35 0.588047 0.851779 0.00000000 :BAN00036: 36 0.695206 0.862259 0.00000000 :BAN00037: 37 0.771462 0.970865 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83037 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049468 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1835 0.0345 2.1280 4.3100 0.0000 1.3841 1.2367 1.2380 2.3247 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0516 0.3906 0.1033 6.1274 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.538141 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643460 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0781 2.1690 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.475934 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166936447 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5461141069 = 26.1910125465 sum_i Sigma_oo(i)*n(i)/2= 81.9604401941 *n/2= 82.0198401165 :EORB -0.657625651474 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460213754 Ry :2S 001: 2S -59.384734417 Ry :2PP001: 2P* -51.086880664 Ry :2P 001: 2P -50.169463909 Ry :3S 001: 3S -6.055546414 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.102 0.000 0.000 -1422.102 :1S 002: 1S -918.028512802 Ry :2S 002: 2S -117.294177517 Ry :2PP002: 2P* -105.141776552 Ry :2P 002: 2P -102.072394526 Ry :3S 002: 3S -14.906909871 Ry :3PP002: 3P* -10.751607563 Ry :3P 002: 3P -10.320046651 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799467 0.000000 14883.075441 14888.874907 :RTO002: 2 54.280060 0.000000 39112.310223 39166.590283 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141024 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485345 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430627 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166435 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486140 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430643 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000567 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000124 :DIS : CHARGE DISTANCE ( 0.0000567 for atom 1 spin 1) 0.0000345 :BIG check (qbig,qrms,qtot) 0.189D-04 0.290D-04 0.345D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77557 DISTAN 0.453D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.168D-02 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.235D+01 :INFO : Block 2 0.656D+00 :INFO : Block 3 0.142D+01 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 150 :INFO : Reduction 1.1352 Expected 0.2820 Next 0.2081 All 1.2130 :INFO : Bounds 0.556D-01 0.200D+00 0.481D+00 0.556D-01 :DIRM : MEMORY 8/8 RESCALE 3.630 RED 1.135 PRED 0.282 NEXT 0.208 :INFO : DMIXM and Projections 0.556D-01 0.208D+00 :DIRP : |BROYD|= 0.104D-03 |PRATT|= 0.462D-04 ANGLE= 93.8 DEGREES :DIRB : |BROYD|= 0.469D-03 |PRATT|= 0.183D-03 ANGLE= 145.6 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166385 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486190 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430617 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631544 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.334 0.000 0.000 366.334 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.334 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.334000000 partial forces ------- FeSe.scf0 -------- --------- :ITE174:174. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31475E+00 :EFG001: EFG = 0.47540 *10**21 V / m**2 V20 TOT/SRF= 0.41171 -0.04996 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23770 0.00000 0.00000 -0.23770 0.00000 0.00000 0.00000 -0.23770 0.00000 0.00000 -0.23770 0.00000 0.00000 0.00000 0.47540 0.00000 0.00000 0.47540 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.40861 *10**21 V / m**2 V20 TOT/SRF= -3.81797 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20430 0.00000 0.00000 2.20430 0.00000 0.00000 0.00000 2.20430 0.00000 0.00000 2.20430 0.00000 0.00000 0.00000 -4.40861 0.00000 0.00000 -4.40861 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.453 0.000 0.000 1788.453 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486767E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486767E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460215E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460215E-03 :DEN : DENSITY INTEGRALS = -6223.870569 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65642 0.65088 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42479 -0.65642 -0.76836 v5,v5c,v5x 0.17174 0.65088 -0.47913 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692524 -3.5692524 -3.5607771 -3.5607771 -3.5574284 :EIG00006: -3.5555471 -3.1244639 -3.1244034 -3.1239549 -3.1239340 :EIG00011: -3.1234602 -3.1234602 -3.1234127 -3.1234127 -3.1227256 :EIG00016: -3.1226823 -0.6613472 -0.5701530 -0.0390192 0.0791533 :EIG00021: 0.0955438 0.0955438 0.1524987 0.1593198 0.1593198 :EIG00026: 0.2854247 0.2878820 0.3306364 0.3456271 0.3456271 :EIG00031: 0.3796847 0.4271687 0.5278445 0.5278445 0.5880478 :EIG00036: 0.7364574 0.7983581 0.8923511 0.8923511 0.9149898 :EIG00041: 1.2863325 1.3448171 1.3572662 1.3694861 1.3755247 :EIG00046: 1.3796758 1.3796758 1.4297735 1.4671636 1.4671636 :EIG00051: 1.5864080 1.5864080 1.6774033 1.7094427 1.8899894 :EIG00056: 1.9657992 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082689 0.146920 2.00000000 :BAN00023: 23 0.101171 0.159782 2.00000000 :BAN00024: 24 0.121943 0.179547 2.00000000 :BAN00025: 25 0.157513 0.241883 2.00000000 :BAN00026: 26 0.203018 0.289265 2.00000000 :BAN00027: 27 0.223932 0.300965 2.00000000 :BAN00028: 28 0.226117 0.330636 1.99912074 :BAN00029: 29 0.270085 0.359480 1.92626854 :BAN00030: 30 0.270085 0.359480 1.85894376 :BAN00031: 31 0.307470 0.454420 0.11888340 :BAN00032: 32 0.307735 0.455625 0.09678356 :BAN00033: 33 0.393982 0.527844 0.00000000 :BAN00034: 34 0.393982 0.527844 0.00000000 :BAN00035: 35 0.588048 0.851780 0.00000000 :BAN00036: 36 0.695207 0.862259 0.00000000 :BAN00037: 37 0.771463 0.970866 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83037 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049444 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1835 0.0345 2.1280 4.3100 0.0000 1.3841 1.2367 1.2380 2.3247 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0516 0.3906 0.1033 6.1274 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.537018 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643472 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0781 2.1690 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.475986 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166820152 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5461141069 = 26.1910125465 sum_i Sigma_oo(i)*n(i)/2= 81.9604401941 *n/2= 82.0198401165 :EORB -0.657625651474 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460205449 Ry :2S 001: 2S -59.384729836 Ry :2PP001: 2P* -51.086875658 Ry :2P 001: 2P -50.169458941 Ry :3S 001: 3S -6.055542233 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.136 0.000 0.000 -1422.136 :1S 002: 1S -918.028511737 Ry :2S 002: 2S -117.294176212 Ry :2PP002: 2P* -105.141775240 Ry :2P 002: 2P -102.072393214 Ry :3S 002: 3S -14.906909788 Ry :3PP002: 3P* -10.751607489 Ry :3P 002: 3P -10.320046605 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799437 0.000000 14883.075646 14888.875082 :RTO002: 2 54.280039 0.000000 39112.310034 39166.590073 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141245 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485112 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430751 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166385 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486190 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430617 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000757 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000158 :DIS : CHARGE DISTANCE ( 0.0000757 for atom 1 spin 1) 0.0000457 :BIG check (qbig,qrms,qtot) 0.252D-04 0.387D-04 0.457D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77557 DISTAN 0.464D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.191D-02 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.235D+01 :INFO : Block 2 0.653D+00 :INFO : Block 3 0.145D+01 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 151 :INFO : Reduction 1.0835 Expected 0.2081 Next 0.1768 All 1.1324 :INFO : Bounds 0.491D-01 0.200D+00 0.566D+00 0.491D-01 :DIRM : MEMORY 8/8 RESCALE 3.652 RED 1.083 PRED 0.208 NEXT 0.177 :INFO : DMIXM and Projections 0.491D-01 0.177D+00 :DIRP : |BROYD|= 0.603D-04 |PRATT|= 0.421D-04 ANGLE= 52.8 DEGREES :DIRB : |BROYD|= 0.301D-03 |PRATT|= 0.183D-03 ANGLE= 21.2 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166431 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486166 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430618 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631539 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.317 0.000 0.000 366.317 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.317 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.317000000 partial forces ------- FeSe.scf0 -------- --------- :ITE175:175. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31475E+00 :EFG001: EFG = 0.47506 *10**21 V / m**2 V20 TOT/SRF= 0.41141 -0.04997 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23753 0.00000 0.00000 -0.23753 0.00000 0.00000 0.00000 -0.23753 0.00000 0.00000 -0.23753 0.00000 0.00000 0.00000 0.47506 0.00000 0.00000 0.47506 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.41075 *10**21 V / m**2 V20 TOT/SRF= -3.81982 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20538 0.00000 0.00000 2.20538 0.00000 0.00000 0.00000 2.20538 0.00000 0.00000 2.20538 0.00000 0.00000 0.00000 -4.41075 0.00000 0.00000 -4.41075 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.500 0.000 0.000 1788.500 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486552E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486552E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460251E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460251E-03 :DEN : DENSITY INTEGRALS = -6223.870456 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65643 0.65088 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42479 -0.65643 -0.76836 v5,v5c,v5x 0.17175 0.65088 -0.47913 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692560 -3.5692560 -3.5607806 -3.5607806 -3.5574285 :EIG00006: -3.5555473 -3.1244642 -3.1244037 -3.1239552 -3.1239343 :EIG00011: -3.1234601 -3.1234601 -3.1234126 -3.1234126 -3.1227254 :EIG00016: -3.1226821 -0.6613483 -0.5701540 -0.0390203 0.0791508 :EIG00021: 0.0955423 0.0955423 0.1524947 0.1593186 0.1593186 :EIG00026: 0.2854244 0.2878819 0.3306327 0.3456255 0.3456255 :EIG00031: 0.3796807 0.4271681 0.5278435 0.5278435 0.5880466 :EIG00036: 0.7364553 0.7983581 0.8923497 0.8923497 0.9149903 :EIG00041: 1.2863328 1.3448177 1.3572659 1.3694858 1.3755245 :EIG00046: 1.3796743 1.3796743 1.4297729 1.4671634 1.4671634 :EIG00051: 1.5864076 1.5864076 1.6774007 1.7094421 1.8899870 :EIG00056: 1.9657980 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082688 0.146918 2.00000000 :BAN00023: 23 0.101169 0.159778 2.00000000 :BAN00024: 24 0.121941 0.179545 2.00000000 :BAN00025: 25 0.157512 0.241880 2.00000000 :BAN00026: 26 0.203016 0.289264 2.00000000 :BAN00027: 27 0.223929 0.300965 2.00000000 :BAN00028: 28 0.226115 0.330633 1.99912836 :BAN00029: 29 0.270083 0.359478 1.92626396 :BAN00030: 30 0.270083 0.359478 1.85894169 :BAN00031: 31 0.307468 0.454419 0.11887859 :BAN00032: 32 0.307733 0.455624 0.09678097 :BAN00033: 33 0.393980 0.527844 0.00000000 :BAN00034: 34 0.393980 0.527844 0.00000000 :BAN00035: 35 0.588047 0.851779 0.00000000 :BAN00036: 36 0.695206 0.862258 0.00000000 :BAN00037: 37 0.771462 0.970865 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83037 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049454 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1835 0.0345 2.1280 4.3100 0.0000 1.3841 1.2367 1.2380 2.3247 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0516 0.3906 0.1033 6.1274 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.537903 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643468 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0781 2.1690 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.475787 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166895448 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5461141069 = 26.1910125465 sum_i Sigma_oo(i)*n(i)/2= 81.9604401941 *n/2= 82.0198401165 :EORB -0.657625651474 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460209884 Ry :2S 001: 2S -59.384732551 Ry :2PP001: 2P* -51.086878577 Ry :2P 001: 2P -50.169461842 Ry :3S 001: 3S -6.055544646 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.160 0.000 0.000 -1422.160 :1S 002: 1S -918.028509483 Ry :2S 002: 2S -117.294174711 Ry :2PP002: 2P* -105.141773601 Ry :2P 002: 2P -102.072391595 Ry :3S 002: 3S -14.906909820 Ry :3PP002: 3P* -10.751607518 Ry :3P 002: 3P -10.320046659 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799448 0.000000 14883.075586 14888.875034 :RTO002: 2 54.280068 0.000000 39112.309981 39166.590049 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141125 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485210 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430712 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166431 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486166 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430618 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000675 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000121 :DIS : CHARGE DISTANCE ( 0.0000675 for atom 1 spin 1) 0.0000398 :BIG check (qbig,qrms,qtot) 0.225D-04 0.343D-04 0.398D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77558 DISTAN 0.440D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.175D-02 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.235D+01 :INFO : Block 2 0.650D+00 :INFO : Block 3 0.148D+01 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 152 :INFO : Reduction 0.9327 Expected 0.1768 Next 0.1349 All 0.9182 :INFO : Bounds 0.535D-01 0.200D+00 0.741D+00 0.535D-01 :DIRM : MEMORY 8/8 RESCALE 3.667 RED 0.933 PRED 0.177 NEXT 0.135 :INFO : DMIXM and Projections 0.535D-01 0.135D+00 :DIRP : |BROYD|= 0.638D-03 |PRATT|= 0.436D-04 ANGLE= 20.4 DEGREES :DIRB : |BROYD|= 0.299D-02 |PRATT|= 0.183D-03 ANGLE= 16.4 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167106 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486027 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430421 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631541 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.340 0.000 0.000 366.340 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.340 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.340000000 partial forces ------- FeSe.scf0 -------- --------- :ITE176:176. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31473E+00 :EFG001: EFG = 0.47189 *10**21 V / m**2 V20 TOT/SRF= 0.40867 -0.05009 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23595 0.00000 0.00000 -0.23595 0.00000 0.00000 0.00000 -0.23595 0.00000 0.00000 -0.23595 0.00000 0.00000 0.00000 0.47189 0.00000 0.00000 0.47189 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.44031 *10**21 V / m**2 V20 TOT/SRF= -3.84542 0.00933 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22015 0.00000 0.00000 2.22015 0.00000 0.00000 0.00000 2.22015 0.00000 0.00000 2.22015 0.00000 0.00000 0.00000 -4.44031 0.00000 0.00000 -4.44031 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.492 0.000 0.000 1789.492 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486527E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486527E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460199E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460199E-03 :DEN : DENSITY INTEGRALS = -6223.869539 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65648 0.65090 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42483 -0.65648 -0.76836 v5,v5c,v5x 0.17176 0.65090 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692875 -3.5692875 -3.5608122 -3.5608122 -3.5574173 :EIG00006: -3.5555361 -3.1244772 -3.1244167 -3.1239681 -3.1239472 :EIG00011: -3.1234656 -3.1234656 -3.1234181 -3.1234181 -3.1227280 :EIG00016: -3.1226848 -0.6613595 -0.5701659 -0.0390267 0.0791282 :EIG00021: 0.0955312 0.0955312 0.1524582 0.1593072 0.1593072 :EIG00026: 0.2854313 0.2878889 0.3305984 0.3456164 0.3456164 :EIG00031: 0.3796422 0.4271665 0.5278359 0.5278359 0.5880398 :EIG00036: 0.7364413 0.7983598 0.8923383 0.8923383 0.9149956 :EIG00041: 1.2863399 1.3448231 1.3572649 1.3694806 1.3755261 :EIG00046: 1.3796628 1.3796628 1.4297648 1.4671641 1.4671641 :EIG00051: 1.5864057 1.5864057 1.6773991 1.7094410 1.8899817 :EIG00056: 1.9657877 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082677 0.146904 2.00000000 :BAN00023: 23 0.101151 0.159743 2.00000000 :BAN00024: 24 0.121924 0.179532 2.00000000 :BAN00025: 25 0.157500 0.241852 2.00000000 :BAN00026: 26 0.203005 0.289271 2.00000000 :BAN00027: 27 0.223905 0.300973 2.00000000 :BAN00028: 28 0.226103 0.330598 1.99922707 :BAN00029: 29 0.270076 0.359468 1.92622362 :BAN00030: 30 0.270076 0.359468 1.85893134 :BAN00031: 31 0.307458 0.454411 0.11884609 :BAN00032: 32 0.307723 0.455616 0.09676921 :BAN00033: 33 0.393965 0.527836 0.00000000 :BAN00034: 34 0.393965 0.527836 0.00000000 :BAN00035: 35 0.588040 0.851771 0.00000000 :BAN00036: 36 0.695202 0.862256 0.00000000 :BAN00037: 37 0.771458 0.970854 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83035 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42129 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049518 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3840 1.2369 1.2381 2.3246 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0515 0.3906 0.1033 6.1275 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.549307 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643454 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7294 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: 0.1027 0.0780 2.1690 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.472997 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167616637 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5461141069 = 26.1910125465 sum_i Sigma_oo(i)*n(i)/2= 81.9604401941 *n/2= 82.0198401165 :EORB -0.657625651474 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460211883 Ry :2S 001: 2S -59.384741352 Ry :2PP001: 2P* -51.086886498 Ry :2P 001: 2P -50.169469843 Ry :3S 001: 3S -6.055561779 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.792 0.000 0.000 -1422.792 :1S 002: 1S -918.028499148 Ry :2S 002: 2S -117.294170024 Ry :2PP002: 2P* -105.141767840 Ry :2P 002: 2P -102.072385983 Ry :3S 002: 3S -14.906917695 Ry :3PP002: 3P* -10.751615354 Ry :3P 002: 3P -10.320054694 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799516 0.000000 14883.075740 14888.875257 :RTO002: 2 54.280453 0.000000 39112.309277 39166.589729 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140137 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485844 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430572 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167106 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486027 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430421 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000168 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000198 :DIS : CHARGE DISTANCE ( 0.0000198 for atom 2 spin 1) 0.0000183 :BIG check (qbig,qrms,qtot) 0.659D-05 0.130D-04 0.183D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77565 DISTAN 0.114D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.237D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.227D+01 :INFO : Block 2 0.662D+00 :INFO : Block 3 0.138D+01 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 8 Skipping 153 :INFO : Reduction 0.2060 Expected 0.1349 Next 0.8186 All 0.1445 :INFO : Bounds 0.107D+00 0.200D+00 0.122D+00 0.107D+00 :DIRM : MEMORY 8/8 RESCALE 3.490 RED 0.206 PRED 0.135 NEXT 0.819 :INFO : DMIXM and Projections 0.107D+00 0.819D+00 :DIRP : |BROYD|= 0.663D-04 |PRATT|= 0.214D-04 ANGLE= 54.0 DEGREES :DIRB : |BROYD|= 0.270D-03 |PRATT|= 0.528D-04 ANGLE= 47.5 DEGREES MSEC1 MIXING SCHEME WITH 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167153 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485996 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430428 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631552 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.700 0.000 0.000 366.700 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.700 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.700000000 partial forces ------- FeSe.scf0 -------- --------- :ITE177:177. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31473E+00 :EFG001: EFG = 0.47170 *10**21 V / m**2 V20 TOT/SRF= 0.40850 -0.05010 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23585 0.00000 0.00000 -0.23585 0.00000 0.00000 0.00000 -0.23585 0.00000 0.00000 -0.23585 0.00000 0.00000 0.00000 0.47170 0.00000 0.00000 0.47170 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.44339 *10**21 V / m**2 V20 TOT/SRF= -3.84809 0.00932 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22169 0.00000 0.00000 2.22169 0.00000 0.00000 0.00000 2.22169 0.00000 0.00000 2.22169 0.00000 0.00000 0.00000 -4.44339 0.00000 0.00000 -4.44339 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.621 0.000 0.000 1789.621 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486846E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486846E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460233E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460233E-03 :DEN : DENSITY INTEGRALS = -6223.869380 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65648 0.65090 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42484 -0.65648 -0.76835 v5,v5c,v5x 0.17177 0.65090 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692919 -3.5692919 -3.5608166 -3.5608166 -3.5574177 :EIG00006: -3.5555364 -3.1244779 -3.1244174 -3.1239689 -3.1239480 :EIG00011: -3.1234656 -3.1234656 -3.1234181 -3.1234181 -3.1227278 :EIG00016: -3.1226845 -0.6613602 -0.5701665 -0.0390275 0.0791253 :EIG00021: 0.0955296 0.0955296 0.1524533 0.1593061 0.1593061 :EIG00026: 0.2854308 0.2878887 0.3305937 0.3456146 0.3456146 :EIG00031: 0.3796370 0.4271668 0.5278351 0.5278351 0.5880393 :EIG00036: 0.7364396 0.7983597 0.8923371 0.8923371 0.9149963 :EIG00041: 1.2863409 1.3448236 1.3572650 1.3694803 1.3755263 :EIG00046: 1.3796611 1.3796611 1.4297642 1.4671646 1.4671646 :EIG00051: 1.5864059 1.5864059 1.6773995 1.7094409 1.8899818 :EIG00056: 1.9657864 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082676 0.146903 2.00000000 :BAN00023: 23 0.101149 0.159738 2.00000000 :BAN00024: 24 0.121922 0.179531 2.00000000 :BAN00025: 25 0.157499 0.241848 2.00000000 :BAN00026: 26 0.203003 0.289271 2.00000000 :BAN00027: 27 0.223901 0.300973 2.00000000 :BAN00028: 28 0.226101 0.330594 1.99923854 :BAN00029: 29 0.270074 0.359466 1.92621931 :BAN00030: 30 0.270074 0.359466 1.85893244 :BAN00031: 31 0.307456 0.454410 0.11884227 :BAN00032: 32 0.307721 0.455615 0.09676744 :BAN00033: 33 0.393963 0.527835 0.00000000 :BAN00034: 34 0.393963 0.527835 0.00000000 :BAN00035: 35 0.588039 0.851770 0.00000000 :BAN00036: 36 0.695202 0.862256 0.00000000 :BAN00037: 37 0.771458 0.970853 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83035 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42129 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049533 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3840 1.2369 1.2381 2.3246 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0515 0.3906 0.1033 6.1275 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.550366 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643447 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7294 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: 0.1027 0.0780 2.1689 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.472668 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167706032 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5461141069 = 26.1910125465 sum_i Sigma_oo(i)*n(i)/2= 81.9604401941 *n/2= 82.0198401165 :EORB -0.657625651474 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460212748 Ry :2S 001: 2S -59.384743325 Ry :2PP001: 2P* -51.086888327 Ry :2P 001: 2P -50.169471685 Ry :3S 001: 3S -6.055564825 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.876 0.000 0.000 -1422.876 :1S 002: 1S -918.028500473 Ry :2S 002: 2S -117.294171088 Ry :2PP002: 2P* -105.141768960 Ry :2P 002: 2P -102.072387094 Ry :3S 002: 3S -14.906917969 Ry :3PP002: 3P* -10.751615627 Ry :3P 002: 3P -10.320054954 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799534 0.000000 14883.075835 14888.875370 :RTO002: 2 54.280472 0.000000 39112.309219 39166.589691 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139976 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486001 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430496 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167153 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485996 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430428 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000136 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000138 :DIS : CHARGE DISTANCE ( 0.0000138 for atom 2 spin 1) 0.0000137 :BIG check (qbig,qrms,qtot) 0.459D-05 0.967D-05 0.137D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77566 DISTAN 0.945D-04 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.157D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.216D+01 :INFO : Block 2 0.680D+00 :INFO : Block 3 0.127D+01 :INFO : Dynamic rescale 0.327D+01 :INFO : Number of Memory Steps 8 Skipping 154 :INFO : Reduction 0.7509 Expected 0.8186 Next 0.7780 All 0.6878 :INFO : Bounds 0.156D+00 0.200D+00 0.129D+00 0.129D+00 :DIRM : MEMORY 8/8 RESCALE 3.269 RED 0.751 PRED 0.819 NEXT 0.778 :INFO : DMIXM and Projections 0.129D+00 0.778D+00 :DIRP : |BROYD|= 0.816D-04 |PRATT|= 0.201D-04 ANGLE= 32.7 DEGREES :DIRB : |BROYD|= 0.229D-03 |PRATT|= 0.432D-04 ANGLE= 50.0 DEGREES MSEC1 MIXING SCHEME WITH 0.129 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167084 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485989 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430468 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631555 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.745 0.000 0.000 366.745 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.745 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.745000000 partial forces ------- FeSe.scf0 -------- --------- :ITE178:178. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31473E+00 :EFG001: EFG = 0.47202 *10**21 V / m**2 V20 TOT/SRF= 0.40879 -0.05011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23601 0.00000 0.00000 -0.23601 0.00000 0.00000 0.00000 -0.23601 0.00000 0.00000 -0.23601 0.00000 0.00000 0.00000 0.47202 0.00000 0.00000 0.47202 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.44349 *10**21 V / m**2 V20 TOT/SRF= -3.84817 0.00932 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22174 0.00000 0.00000 2.22174 0.00000 0.00000 0.00000 2.22174 0.00000 0.00000 2.22174 0.00000 0.00000 0.00000 -4.44349 0.00000 0.00000 -4.44349 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.656 0.000 0.000 1789.656 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487705E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487705E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460301E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460301E-03 :DEN : DENSITY INTEGRALS = -6223.869412 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65649 0.65090 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42484 -0.65649 -0.76835 v5,v5c,v5x 0.17177 0.65090 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692902 -3.5692902 -3.5608149 -3.5608149 -3.5574170 :EIG00006: -3.5555357 -3.1244778 -3.1244173 -3.1239688 -3.1239479 :EIG00011: -3.1234656 -3.1234656 -3.1234180 -3.1234180 -3.1227278 :EIG00016: -3.1226845 -0.6613590 -0.5701652 -0.0390271 0.0791262 :EIG00021: 0.0955305 0.0955305 0.1524543 0.1593071 0.1593071 :EIG00026: 0.2854313 0.2878892 0.3305952 0.3456156 0.3456156 :EIG00031: 0.3796382 0.4271677 0.5278363 0.5278363 0.5880401 :EIG00036: 0.7364409 0.7983597 0.8923375 0.8923375 0.9149966 :EIG00041: 1.2863417 1.3448234 1.3572654 1.3694810 1.3755265 :EIG00046: 1.3796612 1.3796612 1.4297648 1.4671654 1.4671654 :EIG00051: 1.5864065 1.5864065 1.6774015 1.7094417 1.8899839 :EIG00056: 1.9657871 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082677 0.146904 2.00000000 :BAN00023: 23 0.101150 0.159739 2.00000000 :BAN00024: 24 0.121923 0.179532 2.00000000 :BAN00025: 25 0.157500 0.241849 2.00000000 :BAN00026: 26 0.203004 0.289271 2.00000000 :BAN00027: 27 0.223902 0.300973 2.00000000 :BAN00028: 28 0.226102 0.330595 1.99923609 :BAN00029: 29 0.270075 0.359467 1.92622024 :BAN00030: 30 0.270075 0.359467 1.85893350 :BAN00031: 31 0.307457 0.454411 0.11884260 :BAN00032: 32 0.307722 0.455616 0.09676758 :BAN00033: 33 0.393963 0.527836 0.00000000 :BAN00034: 34 0.393963 0.527836 0.00000000 :BAN00035: 35 0.588040 0.851771 0.00000000 :BAN00036: 36 0.695203 0.862256 0.00000000 :BAN00037: 37 0.771458 0.970854 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83035 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42129 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049533 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3840 1.2369 1.2381 2.3246 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0515 0.3906 0.1033 6.1275 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.550089 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643445 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183410.0436 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7294 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: 0.1027 0.0780 2.1689 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.472683 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167663099 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5461141069 = 26.1910125465 sum_i Sigma_oo(i)*n(i)/2= 81.9604401941 *n/2= 82.0198401165 :EORB -0.657625651474 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460206901 Ry :2S 001: 2S -59.384739637 Ry :2PP001: 2P* -51.086884348 Ry :2P 001: 2P -50.169467733 Ry :3S 001: 3S -6.055563370 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.909 0.000 0.000 -1422.909 :1S 002: 1S -918.028506991 Ry :2S 002: 2S -117.294175647 Ry :2PP002: 2P* -105.141773896 Ry :2P 002: 2P -102.072391978 Ry :3S 002: 3S -14.906917958 Ry :3PP002: 3P* -10.751615623 Ry :3P 002: 3P -10.320054873 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799541 0.000000 14883.076027 14888.875568 :RTO002: 2 54.280432 0.000000 39112.309227 39166.589659 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140038 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485993 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430473 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167084 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485989 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430468 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000084 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000044 :DIS : CHARGE DISTANCE ( 0.0000084 for atom 1 spin 1) 0.0000064 :BIG check (qbig,qrms,qtot) 0.280D-05 0.475D-05 0.643D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.603D-04 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.118D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.208D+01 :INFO : Block 2 0.689D+00 :INFO : Block 3 0.123D+01 :INFO : Dynamic rescale 0.312D+01 :INFO : Number of Memory Steps 8 Skipping 155 :INFO : Reduction 0.6985 Expected 0.7780 Next 0.6295 All 0.7323 :INFO : Bounds 0.176D+00 0.200D+00 0.159D+00 0.159D+00 :DIRM : MEMORY 8/8 RESCALE 3.124 RED 0.698 PRED 0.778 NEXT 0.629 :INFO : DMIXM and Projections 0.159D+00 0.629D+00 :DIRP : |BROYD|= 0.419D-04 |PRATT|= 0.151D-04 ANGLE= 38.5 DEGREES :DIRB : |BROYD|= 0.130D-03 |PRATT|= 0.387D-04 ANGLE= 93.6 DEGREES MSEC1 MIXING SCHEME WITH 0.159 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167031 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485998 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430487 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631555 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.747 0.000 0.000 366.747 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.747 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.747000000 partial forces ------- FeSe.scf0 -------- --------- :ITE179:179. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31473E+00 :EFG001: EFG = 0.47192 *10**21 V / m**2 V20 TOT/SRF= 0.40870 -0.05011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23596 0.00000 0.00000 -0.23596 0.00000 0.00000 0.00000 -0.23596 0.00000 0.00000 -0.23596 0.00000 0.00000 0.00000 0.47192 0.00000 0.00000 0.47192 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.44233 *10**21 V / m**2 V20 TOT/SRF= -3.84717 0.00933 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22116 0.00000 0.00000 2.22116 0.00000 0.00000 0.00000 2.22116 0.00000 0.00000 2.22116 0.00000 0.00000 0.00000 -4.44233 0.00000 0.00000 -4.44233 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.649 0.000 0.000 1789.649 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488092E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488092E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460454E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460454E-03 :DEN : DENSITY INTEGRALS = -6223.869352 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65649 0.65090 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42484 -0.65649 -0.76835 v5,v5c,v5x 0.17177 0.65090 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692896 -3.5692896 -3.5608143 -3.5608143 -3.5574164 :EIG00006: -3.5555352 -3.1244775 -3.1244170 -3.1239685 -3.1239476 :EIG00011: -3.1234659 -3.1234659 -3.1234184 -3.1234184 -3.1227284 :EIG00016: -3.1226851 -0.6613587 -0.5701647 -0.0390275 0.0791259 :EIG00021: 0.0955310 0.0955310 0.1524544 0.1593076 0.1593076 :EIG00026: 0.2854318 0.2878896 0.3305956 0.3456162 0.3456162 :EIG00031: 0.3796386 0.4271676 0.5278372 0.5278372 0.5880401 :EIG00036: 0.7364411 0.7983600 0.8923372 0.8923372 0.9149974 :EIG00041: 1.2863416 1.3448234 1.3572651 1.3694816 1.3755263 :EIG00046: 1.3796610 1.3796610 1.4297654 1.4671659 1.4671659 :EIG00051: 1.5864066 1.5864066 1.6774020 1.7094419 1.8899841 :EIG00056: 1.9657872 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082677 0.146904 2.00000000 :BAN00023: 23 0.101149 0.159739 2.00000000 :BAN00024: 24 0.121924 0.179532 2.00000000 :BAN00025: 25 0.157501 0.241849 2.00000000 :BAN00026: 26 0.203004 0.289272 2.00000000 :BAN00027: 27 0.223902 0.300974 2.00000000 :BAN00028: 28 0.226102 0.330596 1.99923923 :BAN00029: 29 0.270075 0.359467 1.92622245 :BAN00030: 30 0.270075 0.359467 1.85893717 :BAN00031: 31 0.307457 0.454411 0.11884519 :BAN00032: 32 0.307723 0.455617 0.09676980 :BAN00033: 33 0.393964 0.527837 0.00000000 :BAN00034: 34 0.393964 0.527837 0.00000000 :BAN00035: 35 0.588040 0.851771 0.00000000 :BAN00036: 36 0.695204 0.862257 0.00000000 :BAN00037: 37 0.771458 0.970854 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83035 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42129 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049532 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3840 1.2369 1.2381 2.3246 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0515 0.3906 0.1033 6.1275 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.550110 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643444 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183410.0436 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7294 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: 0.1027 0.0780 2.1689 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.472940 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167650974 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5461141069 = 26.1910125465 sum_i Sigma_oo(i)*n(i)/2= 81.9604401941 *n/2= 82.0198401165 :EORB -0.657625651474 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460209208 Ry :2S 001: 2S -59.384739881 Ry :2PP001: 2P* -51.086884833 Ry :2P 001: 2P -50.169468197 Ry :3S 001: 3S -6.055562762 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.903 0.000 0.000 -1422.903 :1S 002: 1S -918.028510615 Ry :2S 002: 2S -117.294178131 Ry :2PP002: 2P* -105.141776590 Ry :2P 002: 2P -102.072394643 Ry :3S 002: 3S -14.906918125 Ry :3PP002: 3P* -10.751615796 Ry :3P 002: 3P -10.320055009 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799546 0.000000 14883.076122 14888.875669 :RTO002: 2 54.280416 0.000000 39112.309257 39166.589674 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140072 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485985 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430464 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167031 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485998 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430487 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000040 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000028 :DIS : CHARGE DISTANCE ( 0.0000040 for atom 1 spin 1) 0.0000034 :BIG check (qbig,qrms,qtot) 0.135D-05 0.247D-05 0.344D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.402D-04 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.145D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.213D+01 :INFO : Block 2 0.675D+00 :INFO : Block 3 0.131D+01 :INFO : Dynamic rescale 0.323D+01 :INFO : Number of Memory Steps 8 Skipping 156 :INFO : Reduction 0.9903 Expected 0.6295 Next 0.1916 All 1.1595 :INFO : Bounds 0.137D+00 0.200D+00 0.522D+00 0.137D+00 :DIRM : MEMORY 8/8 RESCALE 3.230 RED 0.990 PRED 0.629 NEXT 0.192 :INFO : DMIXM and Projections 0.137D+00 0.192D+00 :DIRP : |BROYD|= 0.414D-04 |PRATT|= 0.898D-05 ANGLE= 32.1 DEGREES :DIRB : |BROYD|= 0.260D-03 |PRATT|= 0.389D-04 ANGLE= 17.9 DEGREES MSEC1 MIXING SCHEME WITH 0.137 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167055 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486010 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430463 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631555 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.746 0.000 0.000 366.746 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.746 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.746000000 partial forces ------- FeSe.scf0 -------- --------- :ITE180:180. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31473E+00 :EFG001: EFG = 0.47122 *10**21 V / m**2 V20 TOT/SRF= 0.40808 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23561 0.00000 0.00000 -0.23561 0.00000 0.00000 0.00000 -0.23561 0.00000 0.00000 -0.23561 0.00000 0.00000 0.00000 0.47122 0.00000 0.00000 0.47122 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.44339 *10**21 V / m**2 V20 TOT/SRF= -3.84809 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22170 0.00000 0.00000 2.22170 0.00000 0.00000 0.00000 2.22170 0.00000 0.00000 2.22170 0.00000 0.00000 0.00000 -4.44339 0.00000 0.00000 -4.44339 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.703 0.000 0.000 1789.703 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488235E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488235E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460692E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460692E-03 :DEN : DENSITY INTEGRALS = -6223.869140 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65649 0.65090 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42484 -0.65649 -0.76835 v5,v5c,v5x 0.17177 0.65090 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692926 -3.5692926 -3.5608173 -3.5608173 -3.5574141 :EIG00006: -3.5555328 -3.1244786 -3.1244181 -3.1239696 -3.1239487 :EIG00011: -3.1234674 -3.1234674 -3.1234199 -3.1234199 -3.1227300 :EIG00016: -3.1226868 -0.6613601 -0.5701661 -0.0390293 0.0791227 :EIG00021: 0.0955306 0.0955306 0.1524507 0.1593070 0.1593070 :EIG00026: 0.2854337 0.2878909 0.3305921 0.3456160 0.3456160 :EIG00031: 0.3796349 0.4271665 0.5278372 0.5278372 0.5880393 :EIG00036: 0.7364394 0.7983609 0.8923354 0.8923354 0.9149993 :EIG00041: 1.2863417 1.3448240 1.3572640 1.3694817 1.3755261 :EIG00046: 1.3796597 1.3796597 1.4297654 1.4671663 1.4671663 :EIG00051: 1.5864061 1.5864061 1.6774022 1.7094419 1.8899830 :EIG00056: 1.9657859 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082677 0.146903 2.00000000 :BAN00023: 23 0.101147 0.159735 2.00000000 :BAN00024: 24 0.121922 0.179532 2.00000000 :BAN00025: 25 0.157500 0.241847 2.00000000 :BAN00026: 26 0.203003 0.289274 2.00000000 :BAN00027: 27 0.223900 0.300975 2.00000000 :BAN00028: 28 0.226101 0.330592 1.99924858 :BAN00029: 29 0.270075 0.359467 1.92621558 :BAN00030: 30 0.270075 0.359467 1.85893071 :BAN00031: 31 0.307457 0.454410 0.11883833 :BAN00032: 32 0.307723 0.455616 0.09676681 :BAN00033: 33 0.393963 0.527837 0.00000000 :BAN00034: 34 0.393963 0.527837 0.00000000 :BAN00035: 35 0.588039 0.851771 0.00000000 :BAN00036: 36 0.695203 0.862257 0.00000000 :BAN00037: 37 0.771457 0.970853 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83035 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42129 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049534 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3840 1.2369 1.2381 2.3246 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0515 0.3906 0.1033 6.1275 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.551569 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643444 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183410.0436 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7294 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: 0.1027 0.0780 2.1689 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.473142 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167723995 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5461141069 = 26.1910125465 sum_i Sigma_oo(i)*n(i)/2= 81.9604401941 *n/2= 82.0198401165 :EORB -0.657625651474 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460217067 Ry :2S 001: 2S -59.384743315 Ry :2PP001: 2P* -51.086888802 Ry :2P 001: 2P -50.169472118 Ry :3S 001: 3S -6.055563903 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.930 0.000 0.000 -1422.930 :1S 002: 1S -918.028511728 Ry :2S 002: 2S -117.294179113 Ry :2PP002: 2P* -105.141777579 Ry :2P 002: 2P -102.072395631 Ry :3S 002: 3S -14.906919476 Ry :3PP002: 3P* -10.751617149 Ry :3P 002: 3P -10.320056369 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799552 0.000000 14883.076194 14888.875746 :RTO002: 2 54.280457 0.000000 39112.309237 39166.589694 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140005 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486012 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430470 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167055 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486010 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430463 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000034 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000012 :DIS : CHARGE DISTANCE ( 0.0000034 for atom 1 spin 1) 0.0000023 :BIG check (qbig,qrms,qtot) 0.114D-05 0.182D-05 0.232D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77569 DISTAN 0.167D-04 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.214D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.201D+01 :INFO : Block 2 0.684D+00 :INFO : Block 3 0.128D+01 :INFO : Dynamic rescale 0.301D+01 :INFO : Number of Memory Steps 8 Skipping 157 :INFO : Reduction 0.3119 Expected 0.1916 Next 0.6218 All 0.1694 :INFO : Bounds 0.274D+00 0.200D+00 0.161D+00 0.161D+00 :DIRM : MEMORY 8/8 RESCALE 3.014 RED 0.312 PRED 0.192 NEXT 0.622 :INFO : DMIXM and Projections 0.161D+00 0.622D+00 :DIRP : |BROYD|= 0.101D-04 |PRATT|= 0.409D-05 ANGLE= 12.4 DEGREES :DIRB : |BROYD|= 0.161D-04 |PRATT|= 0.772D-05 ANGLE= 21.3 DEGREES MSEC1 MIXING SCHEME WITH 0.161 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167049 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486013 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430463 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631555 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.773 0.000 0.000 366.773 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.773 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.773000000 partial forces ------- FeSe.scf0 -------- --------- :ITE181:181. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31473E+00 :EFG001: EFG = 0.47127 *10**21 V / m**2 V20 TOT/SRF= 0.40814 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23564 0.00000 0.00000 -0.23564 0.00000 0.00000 0.00000 -0.23564 0.00000 0.00000 -0.23564 0.00000 0.00000 0.00000 0.47127 0.00000 0.00000 0.47127 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.44335 *10**21 V / m**2 V20 TOT/SRF= -3.84805 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22167 0.00000 0.00000 2.22167 0.00000 0.00000 0.00000 2.22167 0.00000 0.00000 2.22167 0.00000 0.00000 0.00000 -4.44335 0.00000 0.00000 -4.44335 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.682 0.000 0.000 1789.682 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488337E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488337E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460720E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460720E-03 :DEN : DENSITY INTEGRALS = -6223.869146 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65649 0.65090 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42484 -0.65649 -0.76835 v5,v5c,v5x 0.17177 0.65090 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692924 -3.5692924 -3.5608171 -3.5608171 -3.5574140 :EIG00006: -3.5555327 -3.1244783 -3.1244178 -3.1239693 -3.1239484 :EIG00011: -3.1234673 -3.1234673 -3.1234197 -3.1234197 -3.1227299 :EIG00016: -3.1226866 -0.6613599 -0.5701659 -0.0390293 0.0791229 :EIG00021: 0.0955309 0.0955309 0.1524510 0.1593072 0.1593072 :EIG00026: 0.2854339 0.2878911 0.3305923 0.3456162 0.3456162 :EIG00031: 0.3796351 0.4271666 0.5278373 0.5278373 0.5880397 :EIG00036: 0.7364399 0.7983610 0.8923356 0.8923356 0.9149995 :EIG00041: 1.2863417 1.3448240 1.3572641 1.3694818 1.3755263 :EIG00046: 1.3796600 1.3796600 1.4297656 1.4671665 1.4671665 :EIG00051: 1.5864061 1.5864061 1.6774034 1.7094423 1.8899840 :EIG00056: 1.9657859 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082677 0.146904 2.00000000 :BAN00023: 23 0.101147 0.159736 2.00000000 :BAN00024: 24 0.121923 0.179532 2.00000000 :BAN00025: 25 0.157500 0.241847 2.00000000 :BAN00026: 26 0.203004 0.289274 2.00000000 :BAN00027: 27 0.223900 0.300975 2.00000000 :BAN00028: 28 0.226101 0.330592 1.99924835 :BAN00029: 29 0.270075 0.359467 1.92621565 :BAN00030: 30 0.270075 0.359467 1.85893064 :BAN00031: 31 0.307457 0.454410 0.11883848 :BAN00032: 32 0.307723 0.455616 0.09676689 :BAN00033: 33 0.393963 0.527837 0.00000000 :BAN00034: 34 0.393963 0.527837 0.00000000 :BAN00035: 35 0.588040 0.851771 0.00000000 :BAN00036: 36 0.695204 0.862257 0.00000000 :BAN00037: 37 0.771457 0.970853 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83035 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049098 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3837 6.4380 6.1831 0.0345 2.1280 4.3100 0.0000 1.3827 1.2365 1.2395 2.3244 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0516 0.3907 0.1033 6.1270 0.2525 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.608857 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643787 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0436 0.0108 0.7444 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7294 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: 0.1027 0.0780 2.1693 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.486604 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167376300 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5278943375 = 26.188885584 sum_i Sigma_oo(i)*n(i)/2= 81.9466516096 *n/2= 82.0143804372 :EORB -0.659501350292 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460217360 Ry :2S 001: 2S -59.384743549 Ry :2PP001: 2P* -51.086889046 Ry :2P 001: 2P -50.169472361 Ry :3S 001: 3S -6.055563780 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.917 0.000 0.000 -1422.917 :1S 002: 1S -918.028512059 Ry :2S 002: 2S -117.294179246 Ry :2PP002: 2P* -105.141777747 Ry :2P 002: 2P -102.072395794 Ry :3S 002: 3S -14.906919293 Ry :3PP002: 3P* -10.751616968 Ry :3P 002: 3P -10.320056185 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799115 0.000000 14883.076229 14888.875343 :RTO002: 2 54.279732 0.000000 39112.309249 39166.588981 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141868 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481651 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433899 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167049 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486013 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430463 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003047 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003140 :DIS : CHARGE DISTANCE ( 0.0003140 for atom 2 spin 1) 0.0003093 :BIG check (qbig,qrms,qtot) 0.105D-03 0.219D-03 0.309D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.693D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.309D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.204D+01 :INFO : Block 2 0.689D+00 :INFO : Block 3 0.124D+01 :INFO : Dynamic rescale 0.305D+01 :INFO : Number of Memory Steps 8 Skipping 158 :INFO : Reduction 106.2473 Expected 0.6218 Next 0.0115 All 123.9919 :INFO : Bounds 0.804D-01 0.200D+00 0.870D+01 0.804D-01 :DIRM : MEMORY 8/8 RESCALE 3.055 RED ****** PRED 0.622 NEXT 0.011 :INFO : DMIXM and Projections 0.804D-01 0.115D-01 :DIRP : |BROYD|= 0.220D-04 |PRATT|= 0.860D-04 ANGLE= 85.7 DEGREES :DIRB : |BROYD|= 0.460D-04 |PRATT|= 0.480D-03 ANGLE= 56.8 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167064 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485998 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430469 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.633095 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.765 0.000 0.000 366.765 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.765 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.765000000 partial forces ------- FeSe.scf0 -------- --------- :ITE182:182. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31473E+00 :EFG001: EFG = 0.47144 *10**21 V / m**2 V20 TOT/SRF= 0.40828 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23572 0.00000 0.00000 -0.23572 0.00000 0.00000 0.00000 -0.23572 0.00000 0.00000 -0.23572 0.00000 0.00000 0.00000 0.47144 0.00000 0.00000 0.47144 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.44366 *10**21 V / m**2 V20 TOT/SRF= -3.84832 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22183 0.00000 0.00000 2.22183 0.00000 0.00000 0.00000 2.22183 0.00000 0.00000 2.22183 0.00000 0.00000 0.00000 -4.44366 0.00000 0.00000 -4.44366 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.695 0.000 0.000 1789.695 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488131E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488131E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460591E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460591E-03 :DEN : DENSITY INTEGRALS = -6223.869199 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65649 0.65090 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42484 -0.65649 -0.76835 v5,v5c,v5x 0.17177 0.65090 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692924 -3.5692924 -3.5608171 -3.5608171 -3.5574151 :EIG00006: -3.5555339 -3.1244783 -3.1244177 -3.1239692 -3.1239484 :EIG00011: -3.1234668 -3.1234668 -3.1234192 -3.1234192 -3.1227292 :EIG00016: -3.1226860 -0.6613598 -0.5701657 -0.0390288 0.0791234 :EIG00021: 0.0955304 0.0955304 0.1524512 0.1593070 0.1593070 :EIG00026: 0.2854328 0.2878904 0.3305924 0.3456156 0.3456156 :EIG00031: 0.3796353 0.4271669 0.5278369 0.5278369 0.5880396 :EIG00036: 0.7364397 0.7983606 0.8923359 0.8923359 0.9149987 :EIG00041: 1.2863418 1.3448239 1.3572645 1.3694816 1.3755263 :EIG00046: 1.3796600 1.3796600 1.4297652 1.4671662 1.4671662 :EIG00051: 1.5864063 1.5864063 1.6774023 1.7094419 1.8899835 :EIG00056: 1.9657861 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082677 0.146903 2.00000000 :BAN00023: 23 0.101147 0.159736 2.00000000 :BAN00024: 24 0.121922 0.179532 2.00000000 :BAN00025: 25 0.157500 0.241847 2.00000000 :BAN00026: 26 0.203003 0.289273 2.00000000 :BAN00027: 27 0.223900 0.300975 2.00000000 :BAN00028: 28 0.226101 0.330592 1.99924615 :BAN00029: 29 0.270075 0.359467 1.92621642 :BAN00030: 30 0.270075 0.359467 1.85893170 :BAN00031: 31 0.307457 0.454410 0.11883902 :BAN00032: 32 0.307722 0.455616 0.09676671 :BAN00033: 33 0.393963 0.527837 0.00000000 :BAN00034: 34 0.393963 0.527837 0.00000000 :BAN00035: 35 0.588040 0.851771 0.00000000 :BAN00036: 36 0.695203 0.862257 0.00000000 :BAN00037: 37 0.771457 0.970853 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83035 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049101 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3837 6.4380 6.1831 0.0345 2.1280 4.3100 0.0000 1.3828 1.2365 1.2395 2.3244 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0516 0.3907 0.1033 6.1270 0.2525 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.608533 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643786 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0436 0.0108 0.7444 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7294 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: 0.1027 0.0780 2.1693 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.486406 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167377666 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5278943375 = 26.188885584 sum_i Sigma_oo(i)*n(i)/2= 81.9466516096 *n/2= 82.0143804372 :EORB -0.659501350292 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460214444 Ry :2S 001: 2S -59.384742580 Ry :2PP001: 2P* -51.086887839 Ry :2P 001: 2P -50.169471175 Ry :3S 001: 3S -6.055564169 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.927 0.000 0.000 -1422.927 :1S 002: 1S -918.028510777 Ry :2S 002: 2S -117.294178396 Ry :2PP002: 2P* -105.141776828 Ry :2P 002: 2P -102.072394884 Ry :3S 002: 3S -14.906918931 Ry :3PP002: 3P* -10.751616602 Ry :3P 002: 3P -10.320055824 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799115 0.000000 14883.076157 14888.875272 :RTO002: 2 54.279731 0.000000 39112.309240 39166.588971 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141849 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481677 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433883 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167064 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485998 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430469 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003017 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003117 :DIS : CHARGE DISTANCE ( 0.0003117 for atom 2 spin 1) 0.0003067 :BIG check (qbig,qrms,qtot) 0.104D-03 0.217D-03 0.307D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.690D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.307D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.207D+01 :INFO : Block 2 0.697D+00 :INFO : Block 3 0.119D+01 :INFO : Dynamic rescale 0.307D+01 :INFO : Number of Memory Steps 8 Skipping 159 :INFO : Reduction 0.9939 Expected 0.0115 Next 0.0054 All 0.9927 :INFO : Bounds 0.810D-01 0.200D+00 0.186D+02 0.810D-01 :DIRM : MEMORY 8/8 RESCALE 3.074 RED 0.994 PRED 0.011 NEXT 0.005 :INFO : DMIXM and Projections 0.810D-01 0.537D-02 :DIRP : |BROYD|= 0.284D-04 |PRATT|= 0.868D-04 ANGLE= 98.7 DEGREES :DIRB : |BROYD|= 0.725D-04 |PRATT|= 0.480D-03 ANGLE= 128.9 DEGREES MSEC1 MIXING SCHEME WITH 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167053 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486022 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430452 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.633095 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.768 0.000 0.000 366.768 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.768 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.768000000 partial forces ------- FeSe.scf0 -------- --------- :ITE183:183. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31473E+00 :EFG001: EFG = 0.47123 *10**21 V / m**2 V20 TOT/SRF= 0.40810 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23561 0.00000 0.00000 -0.23561 0.00000 0.00000 0.00000 -0.23561 0.00000 0.00000 -0.23561 0.00000 0.00000 0.00000 0.47123 0.00000 0.00000 0.47123 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.44355 *10**21 V / m**2 V20 TOT/SRF= -3.84823 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22178 0.00000 0.00000 2.22178 0.00000 0.00000 0.00000 2.22178 0.00000 0.00000 2.22178 0.00000 0.00000 0.00000 -4.44355 0.00000 0.00000 -4.44355 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.675 0.000 0.000 1789.675 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488412E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488412E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460748E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460748E-03 :DEN : DENSITY INTEGRALS = -6223.869145 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65649 0.65090 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42484 -0.65649 -0.76835 v5,v5c,v5x 0.17177 0.65090 -0.47913 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692924 -3.5692924 -3.5608170 -3.5608170 -3.5574134 :EIG00006: -3.5555321 -3.1244785 -3.1244180 -3.1239695 -3.1239486 :EIG00011: -3.1234674 -3.1234674 -3.1234199 -3.1234199 -3.1227300 :EIG00016: -3.1226868 -0.6613600 -0.5701660 -0.0390293 0.0791229 :EIG00021: 0.0955311 0.0955311 0.1524511 0.1593073 0.1593073 :EIG00026: 0.2854344 0.2878914 0.3305924 0.3456165 0.3456165 :EIG00031: 0.3796351 0.4271664 0.5278374 0.5278374 0.5880399 :EIG00036: 0.7364401 0.7983612 0.8923355 0.8923355 0.9149997 :EIG00041: 1.2863417 1.3448239 1.3572640 1.3694817 1.3755264 :EIG00046: 1.3796603 1.3796603 1.4297656 1.4671665 1.4671665 :EIG00051: 1.5864060 1.5864060 1.6774041 1.7094425 1.8899845 :EIG00056: 1.9657858 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082678 0.146904 2.00000000 :BAN00023: 23 0.101147 0.159736 2.00000000 :BAN00024: 24 0.121923 0.179532 2.00000000 :BAN00025: 25 0.157500 0.241847 2.00000000 :BAN00026: 26 0.203004 0.289274 2.00000000 :BAN00027: 27 0.223900 0.300976 2.00000000 :BAN00028: 28 0.226102 0.330592 1.99925244 :BAN00029: 29 0.270076 0.359467 1.92621807 :BAN00030: 30 0.270076 0.359467 1.85893489 :BAN00031: 31 0.307458 0.454410 0.11884221 :BAN00032: 32 0.307723 0.455616 0.09676980 :BAN00033: 33 0.393963 0.527837 0.00000000 :BAN00034: 34 0.393963 0.527837 0.00000000 :BAN00035: 35 0.588040 0.851771 0.00000000 :BAN00036: 36 0.695204 0.862257 0.00000000 :BAN00037: 37 0.771457 0.970853 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83035 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049096 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3837 6.4380 6.1831 0.0345 2.1280 4.3100 0.0000 1.3827 1.2365 1.2395 2.3244 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0516 0.3907 0.1033 6.1270 0.2525 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.609021 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643789 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0436 0.0108 0.7444 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7294 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: 0.1027 0.0780 2.1693 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.486626 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167373112 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5278943375 = 26.188885584 sum_i Sigma_oo(i)*n(i)/2= 81.9466516096 *n/2= 82.0143804372 :EORB -0.659501350292 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460217831 Ry :2S 001: 2S -59.384743840 Ry :2PP001: 2P* -51.086889366 Ry :2P 001: 2P -50.169472678 Ry :3S 001: 3S -6.055563556 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.915 0.000 0.000 -1422.915 :1S 002: 1S -918.028511803 Ry :2S 002: 2S -117.294179016 Ry :2PP002: 2P* -105.141777502 Ry :2P 002: 2P -102.072395551 Ry :3S 002: 3S -14.906919447 Ry :3PP002: 3P* -10.751617124 Ry :3P 002: 3P -10.320056349 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799110 0.000000 14883.076265 14888.875375 :RTO002: 2 54.279736 0.000000 39112.309233 39166.588969 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141881 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481627 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433918 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167053 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486022 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430452 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003071 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003168 :DIS : CHARGE DISTANCE ( 0.0003168 for atom 2 spin 1) 0.0003120 :BIG check (qbig,qrms,qtot) 0.106D-03 0.221D-03 0.312D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.698D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.311D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.209D+01 :INFO : Block 2 0.706D+00 :INFO : Block 3 0.115D+01 :INFO : Dynamic rescale 0.308D+01 :INFO : Number of Memory Steps 8 Skipping 160 :INFO : Reduction 1.0123 Expected 0.0054 Next 0.0057 All 1.0134 :INFO : Bounds 0.799D-01 0.200D+00 0.177D+02 0.799D-01 :DIRM : MEMORY 8/8 RESCALE 3.083 RED 1.012 PRED 0.005 NEXT 0.006 :INFO : DMIXM and Projections 0.799D-01 0.565D-02 :DIRP : |BROYD|= 0.488D-05 |PRATT|= 0.869D-04 ANGLE= 77.9 DEGREES :DIRB : |BROYD|= 0.123D-04 |PRATT|= 0.480D-03 ANGLE= 50.1 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167052 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486018 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430456 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.633094 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.760 0.000 0.000 366.760 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.760 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.760000000 partial forces ------- FeSe.scf0 -------- --------- :ITE184:184. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31473E+00 :EFG001: EFG = 0.47124 *10**21 V / m**2 V20 TOT/SRF= 0.40810 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23562 0.00000 0.00000 -0.23562 0.00000 0.00000 0.00000 -0.23562 0.00000 0.00000 -0.23562 0.00000 0.00000 0.00000 0.47124 0.00000 0.00000 0.47124 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.44345 *10**21 V / m**2 V20 TOT/SRF= -3.84814 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22173 0.00000 0.00000 2.22173 0.00000 0.00000 0.00000 2.22173 0.00000 0.00000 2.22173 0.00000 0.00000 0.00000 -4.44345 0.00000 0.00000 -4.44345 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.677 0.000 0.000 1789.677 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488367E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488367E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460740E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460740E-03 :DEN : DENSITY INTEGRALS = -6223.869143 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65649 0.65090 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42484 -0.65649 -0.76835 v5,v5c,v5x 0.17177 0.65090 -0.47913 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692924 -3.5692924 -3.5608171 -3.5608171 -3.5574136 :EIG00006: -3.5555323 -3.1244784 -3.1244179 -3.1239694 -3.1239485 :EIG00011: -3.1234674 -3.1234674 -3.1234199 -3.1234199 -3.1227300 :EIG00016: -3.1226867 -0.6613600 -0.5701660 -0.0390293 0.0791229 :EIG00021: 0.0955310 0.0955310 0.1524510 0.1593072 0.1593072 :EIG00026: 0.2854342 0.2878913 0.3305923 0.3456163 0.3456163 :EIG00031: 0.3796351 0.4271665 0.5278373 0.5278373 0.5880398 :EIG00036: 0.7364400 0.7983611 0.8923355 0.8923355 0.9149996 :EIG00041: 1.2863417 1.3448239 1.3572640 1.3694817 1.3755263 :EIG00046: 1.3796601 1.3796601 1.4297656 1.4671665 1.4671665 :EIG00051: 1.5864060 1.5864060 1.6774038 1.7094424 1.8899843 :EIG00056: 1.9657858 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082677 0.146904 2.00000000 :BAN00023: 23 0.101147 0.159736 2.00000000 :BAN00024: 24 0.121923 0.179532 2.00000000 :BAN00025: 25 0.157500 0.241847 2.00000000 :BAN00026: 26 0.203004 0.289274 2.00000000 :BAN00027: 27 0.223900 0.300975 2.00000000 :BAN00028: 28 0.226102 0.330592 1.99925266 :BAN00029: 29 0.270076 0.359467 1.92621853 :BAN00030: 30 0.270076 0.359467 1.85893572 :BAN00031: 31 0.307458 0.454410 0.11884266 :BAN00032: 32 0.307723 0.455616 0.09677007 :BAN00033: 33 0.393963 0.527837 0.00000000 :BAN00034: 34 0.393963 0.527837 0.00000000 :BAN00035: 35 0.588040 0.851771 0.00000000 :BAN00036: 36 0.695204 0.862257 0.00000000 :BAN00037: 37 0.771457 0.970853 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83035 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049097 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3837 6.4380 6.1831 0.0345 2.1280 4.3100 0.0000 1.3827 1.2365 1.2395 2.3244 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0516 0.3907 0.1033 6.1270 0.2525 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.608971 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643788 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0436 0.0108 0.7444 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7294 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: 0.1027 0.0780 2.1693 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.486633 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167375102 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5278943375 = 26.188885584 sum_i Sigma_oo(i)*n(i)/2= 81.9466516096 *n/2= 82.0143804372 :EORB -0.659501350292 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460217837 Ry :2S 001: 2S -59.384743780 Ry :2PP001: 2P* -51.086889311 Ry :2P 001: 2P -50.169472623 Ry :3S 001: 3S -6.055563643 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.915 0.000 0.000 -1422.915 :1S 002: 1S -918.028511858 Ry :2S 002: 2S -117.294179082 Ry :2PP002: 2P* -105.141777569 Ry :2P 002: 2P -102.072395618 Ry :3S 002: 3S -14.906919404 Ry :3PP002: 3P* -10.751617081 Ry :3P 002: 3P -10.320056303 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799111 0.000000 14883.076246 14888.875358 :RTO002: 2 54.279736 0.000000 39112.309241 39166.588977 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141875 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481636 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433911 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167052 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486018 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430456 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003062 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003158 :DIS : CHARGE DISTANCE ( 0.0003158 for atom 2 spin 1) 0.0003110 :BIG check (qbig,qrms,qtot) 0.105D-03 0.220D-03 0.311D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.696D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.310D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.212D+01 :INFO : Block 2 0.714D+00 :INFO : Block 3 0.111D+01 :INFO : Dynamic rescale 0.309D+01 :INFO : Number of Memory Steps 8 Skipping 161 :INFO : Reduction 0.9978 Expected 0.0057 Next 0.0061 All 0.9977 :INFO : Bounds 0.801D-01 0.200D+00 0.164D+02 0.801D-01 :DIRM : MEMORY 8/8 RESCALE 3.094 RED 0.998 PRED 0.006 NEXT 0.006 :INFO : DMIXM and Projections 0.801D-01 0.611D-02 :DIRP : |BROYD|= 0.522D-05 |PRATT|= 0.872D-04 ANGLE= 80.5 DEGREES :DIRB : |BROYD|= 0.242D-04 |PRATT|= 0.480D-03 ANGLE= 74.7 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167050 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486022 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430453 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.633094 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.762 0.000 0.000 366.762 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.762 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.762000000 partial forces ------- FeSe.scf0 -------- --------- :ITE185:185. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31473E+00 :EFG001: EFG = 0.47125 *10**21 V / m**2 V20 TOT/SRF= 0.40812 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23563 0.00000 0.00000 -0.23563 0.00000 0.00000 0.00000 -0.23563 0.00000 0.00000 -0.23563 0.00000 0.00000 0.00000 0.47125 0.00000 0.00000 0.47125 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.44328 *10**21 V / m**2 V20 TOT/SRF= -3.84799 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22164 0.00000 0.00000 2.22164 0.00000 0.00000 0.00000 2.22164 0.00000 0.00000 2.22164 0.00000 0.00000 0.00000 -4.44328 0.00000 0.00000 -4.44328 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.669 0.000 0.000 1789.669 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488406E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488406E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460744E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460744E-03 :DEN : DENSITY INTEGRALS = -6223.869146 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65649 0.65090 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42484 -0.65649 -0.76835 v5,v5c,v5x 0.17177 0.65090 -0.47913 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692924 -3.5692924 -3.5608170 -3.5608170 -3.5574137 :EIG00006: -3.5555325 -3.1244783 -3.1244178 -3.1239693 -3.1239484 :EIG00011: -3.1234673 -3.1234673 -3.1234197 -3.1234197 -3.1227299 :EIG00016: -3.1226866 -0.6613599 -0.5701659 -0.0390292 0.0791231 :EIG00021: 0.0955311 0.0955311 0.1524512 0.1593073 0.1593073 :EIG00026: 0.2854341 0.2878912 0.3305924 0.3456164 0.3456164 :EIG00031: 0.3796352 0.4271664 0.5278373 0.5278373 0.5880400 :EIG00036: 0.7364401 0.7983611 0.8923357 0.8923357 0.9149996 :EIG00041: 1.2863416 1.3448238 1.3572640 1.3694817 1.3755263 :EIG00046: 1.3796603 1.3796603 1.4297656 1.4671664 1.4671664 :EIG00051: 1.5864060 1.5864060 1.6774041 1.7094425 1.8899846 :EIG00056: 1.9657859 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082678 0.146904 2.00000000 :BAN00023: 23 0.101147 0.159736 2.00000000 :BAN00024: 24 0.121923 0.179532 2.00000000 :BAN00025: 25 0.157500 0.241847 2.00000000 :BAN00026: 26 0.203004 0.289274 2.00000000 :BAN00027: 27 0.223900 0.300975 2.00000000 :BAN00028: 28 0.226102 0.330592 1.99925198 :BAN00029: 29 0.270076 0.359467 1.92621844 :BAN00030: 30 0.270076 0.359467 1.85893531 :BAN00031: 31 0.307458 0.454410 0.11884257 :BAN00032: 32 0.307723 0.455616 0.09676990 :BAN00033: 33 0.393963 0.527837 0.00000000 :BAN00034: 34 0.393963 0.527837 0.00000000 :BAN00035: 35 0.588040 0.851771 0.00000000 :BAN00036: 36 0.695204 0.862257 0.00000000 :BAN00037: 37 0.771457 0.970853 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83035 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049099 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3837 6.4380 6.1831 0.0345 2.1280 4.3100 0.0000 1.3827 1.2365 1.2395 2.3244 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0516 0.3907 0.1033 6.1270 0.2525 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.608930 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643789 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0436 0.0108 0.7444 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7294 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: 0.1027 0.0780 2.1693 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.486651 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000005 :SUM : SUM OF EIGENVALUES = -103.167369139 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5278943375 = 26.188885584 sum_i Sigma_oo(i)*n(i)/2= 81.9466516096 *n/2= 82.0143804372 :EORB -0.659501350292 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460218172 Ry :2S 001: 2S -59.384744181 Ry :2PP001: 2P* -51.086889710 Ry :2P 001: 2P -50.169473022 Ry :3S 001: 3S -6.055563689 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.911 0.000 0.000 -1422.911 :1S 002: 1S -918.028511620 Ry :2S 002: 2S -117.294178823 Ry :2PP002: 2P* -105.141777310 Ry :2P 002: 2P -102.072395359 Ry :3S 002: 3S -14.906919274 Ry :3PP002: 3P* -10.751616952 Ry :3P 002: 3P -10.320056178 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799110 0.000000 14883.076265 14888.875375 :RTO002: 2 54.279733 0.000000 39112.309233 39166.588966 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141881 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481655 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433915 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167050 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486022 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430453 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003054 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003165 :DIS : CHARGE DISTANCE ( 0.0003165 for atom 2 spin 1) 0.0003110 :BIG check (qbig,qrms,qtot) 0.106D-03 0.220D-03 0.311D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.694D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.310D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.219D+01 :INFO : Block 2 0.710D+00 :INFO : Block 3 0.111D+01 :INFO : Dynamic rescale 0.321D+01 :INFO : Number of Memory Steps 8 Skipping 162 :INFO : Reduction 0.9974 Expected 0.0061 Next 0.0108 All 0.9978 :INFO : Bounds 0.803D-01 0.200D+00 0.927D+01 0.803D-01 :DIRM : MEMORY 8/8 RESCALE 3.212 RED 0.997 PRED 0.006 NEXT 0.011 :INFO : DMIXM and Projections 0.803D-01 0.108D-01 :DIRP : |BROYD|= 0.621D-05 |PRATT|= 0.904D-04 ANGLE= 93.9 DEGREES :DIRB : |BROYD|= 0.168D-04 |PRATT|= 0.481D-03 ANGLE= 74.0 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167052 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486024 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430450 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.633092 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.758 0.000 0.000 366.758 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.758 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.758000000 partial forces ------- FeSe.scf0 -------- --------- :ITE186:186. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31473E+00 :EFG001: EFG = 0.47120 *10**21 V / m**2 V20 TOT/SRF= 0.40807 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23560 0.00000 0.00000 -0.23560 0.00000 0.00000 0.00000 -0.23560 0.00000 0.00000 -0.23560 0.00000 0.00000 0.00000 0.47120 0.00000 0.00000 0.47120 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.44303 *10**21 V / m**2 V20 TOT/SRF= -3.84778 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22152 0.00000 0.00000 2.22152 0.00000 0.00000 0.00000 2.22152 0.00000 0.00000 2.22152 0.00000 0.00000 0.00000 -4.44303 0.00000 0.00000 -4.44303 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.659 0.000 0.000 1789.659 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488345E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488345E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460738E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460738E-03 :DEN : DENSITY INTEGRALS = -6223.869147 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65649 0.65090 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42484 -0.65649 -0.76835 v5,v5c,v5x 0.17176 0.65090 -0.47913 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692924 -3.5692924 -3.5608171 -3.5608171 -3.5574138 :EIG00006: -3.5555326 -3.1244782 -3.1244177 -3.1239692 -3.1239484 :EIG00011: -3.1234673 -3.1234673 -3.1234197 -3.1234197 -3.1227299 :EIG00016: -3.1226866 -0.6613599 -0.5701660 -0.0390292 0.0791231 :EIG00021: 0.0955311 0.0955311 0.1524514 0.1593073 0.1593073 :EIG00026: 0.2854340 0.2878911 0.3305925 0.3456163 0.3456163 :EIG00031: 0.3796353 0.4271663 0.5278372 0.5278372 0.5880399 :EIG00036: 0.7364401 0.7983611 0.8923357 0.8923357 0.9149995 :EIG00041: 1.2863414 1.3448238 1.3572640 1.3694816 1.3755263 :EIG00046: 1.3796604 1.3796604 1.4297656 1.4671663 1.4671663 :EIG00051: 1.5864059 1.5864059 1.6774039 1.7094424 1.8899844 :EIG00056: 1.9657858 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082678 0.146904 2.00000000 :BAN00023: 23 0.101147 0.159736 2.00000000 :BAN00024: 24 0.121923 0.179532 2.00000000 :BAN00025: 25 0.157500 0.241848 2.00000000 :BAN00026: 26 0.203004 0.289274 2.00000000 :BAN00027: 27 0.223900 0.300975 2.00000000 :BAN00028: 28 0.226102 0.330592 1.99925166 :BAN00029: 29 0.270076 0.359467 1.92621842 :BAN00030: 30 0.270076 0.359467 1.85893500 :BAN00031: 31 0.307458 0.454410 0.11884261 :BAN00032: 32 0.307723 0.455616 0.09676989 :BAN00033: 33 0.393963 0.527837 0.00000000 :BAN00034: 34 0.393963 0.527837 0.00000000 :BAN00035: 35 0.588040 0.851771 0.00000000 :BAN00036: 36 0.695204 0.862257 0.00000000 :BAN00037: 37 0.771457 0.970853 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83035 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049096 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3837 6.4380 6.1831 0.0345 2.1280 4.3100 0.0000 1.3827 1.2365 1.2395 2.3244 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0516 0.3907 0.1033 6.1270 0.2525 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.608907 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643789 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0436 0.0108 0.7444 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7294 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: 0.1027 0.0780 2.1693 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.486633 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167370762 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5278943375 = 26.188885584 sum_i Sigma_oo(i)*n(i)/2= 81.9466516096 *n/2= 82.0143804372 :EORB -0.659501350292 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460218690 Ry :2S 001: 2S -59.384744570 Ry :2PP001: 2P* -51.086890120 Ry :2P 001: 2P -50.169473430 Ry :3S 001: 3S -6.055563747 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.904 0.000 0.000 -1422.904 :1S 002: 1S -918.028511087 Ry :2S 002: 2S -117.294178416 Ry :2PP002: 2P* -105.141776877 Ry :2P 002: 2P -102.072394929 Ry :3S 002: 3S -14.906919245 Ry :3PP002: 3P* -10.751616923 Ry :3P 002: 3P -10.320056155 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799106 0.000000 14883.076259 14888.875365 :RTO002: 2 54.279733 0.000000 39112.309231 39166.588964 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141877 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481628 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433918 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167052 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486024 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430450 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003075 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003172 :DIS : CHARGE DISTANCE ( 0.0003172 for atom 2 spin 1) 0.0003123 :BIG check (qbig,qrms,qtot) 0.106D-03 0.221D-03 0.312D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.697D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.310D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.231D+01 :INFO : Block 2 0.700D+00 :INFO : Block 3 0.114D+01 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 163 :INFO : Reduction 1.0020 Expected 0.0108 Next 0.0070 All 1.0004 :INFO : Bounds 0.803D-01 0.200D+00 0.143D+02 0.803D-01 :DIRM : MEMORY 8/8 RESCALE 3.415 RED 1.002 PRED 0.011 NEXT 0.007 :INFO : DMIXM and Projections 0.803D-01 0.698D-02 :DIRP : |BROYD|= 0.206D-04 |PRATT|= 0.965D-04 ANGLE= 80.2 DEGREES :DIRB : |BROYD|= 0.391D-04 |PRATT|= 0.482D-03 ANGLE= 71.6 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167029 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486023 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430462 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.633094 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.755 0.000 0.000 366.755 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.755 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.755000000 partial forces ------- FeSe.scf0 -------- --------- :ITE187:187. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31473E+00 :EFG001: EFG = 0.47150 *10**21 V / m**2 V20 TOT/SRF= 0.40833 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23575 0.00000 0.00000 -0.23575 0.00000 0.00000 0.00000 -0.23575 0.00000 0.00000 -0.23575 0.00000 0.00000 0.00000 0.47150 0.00000 0.00000 0.47150 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.44363 *10**21 V / m**2 V20 TOT/SRF= -3.84830 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22181 0.00000 0.00000 2.22181 0.00000 0.00000 0.00000 2.22181 0.00000 0.00000 2.22181 0.00000 0.00000 0.00000 -4.44363 0.00000 0.00000 -4.44363 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.674 0.000 0.000 1789.674 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488528E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488528E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460734E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460734E-03 :DEN : DENSITY INTEGRALS = -6223.869209 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65649 0.65090 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42484 -0.65649 -0.76835 v5,v5c,v5x 0.17176 0.65090 -0.47913 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692911 -3.5692911 -3.5608158 -3.5608158 -3.5574133 :EIG00006: -3.5555320 -3.1244782 -3.1244177 -3.1239692 -3.1239483 :EIG00011: -3.1234671 -3.1234671 -3.1234196 -3.1234196 -3.1227297 :EIG00016: -3.1226865 -0.6613597 -0.5701657 -0.0390290 0.0791236 :EIG00021: 0.0955314 0.0955314 0.1524522 0.1593076 0.1593076 :EIG00026: 0.2854345 0.2878916 0.3305936 0.3456169 0.3456169 :EIG00031: 0.3796364 0.4271668 0.5278377 0.5278377 0.5880402 :EIG00036: 0.7364407 0.7983612 0.8923358 0.8923358 0.9149996 :EIG00041: 1.2863418 1.3448238 1.3572640 1.3694818 1.3755265 :EIG00046: 1.3796604 1.3796604 1.4297656 1.4671666 1.4671666 :EIG00051: 1.5864062 1.5864062 1.6774049 1.7094427 1.8899852 :EIG00056: 1.9657862 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082678 0.146904 2.00000000 :BAN00023: 23 0.101148 0.159737 2.00000000 :BAN00024: 24 0.121923 0.179532 2.00000000 :BAN00025: 25 0.157501 0.241848 2.00000000 :BAN00026: 26 0.203004 0.289274 2.00000000 :BAN00027: 27 0.223901 0.300976 2.00000000 :BAN00028: 28 0.226102 0.330594 1.99924802 :BAN00029: 29 0.270076 0.359468 1.92621815 :BAN00030: 30 0.270076 0.359468 1.85893333 :BAN00031: 31 0.307458 0.454411 0.11884152 :BAN00032: 32 0.307724 0.455617 0.09676901 :BAN00033: 33 0.393964 0.527838 0.00000000 :BAN00034: 34 0.393964 0.527838 0.00000000 :BAN00035: 35 0.588040 0.851771 0.00000000 :BAN00036: 36 0.695204 0.862257 0.00000000 :BAN00037: 37 0.771457 0.970853 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83035 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049093 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3837 6.4380 6.1831 0.0345 2.1280 4.3100 0.0000 1.3827 1.2365 1.2395 2.3244 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0516 0.3907 0.1033 6.1270 0.2525 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.608685 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643789 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0436 0.0108 0.7444 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7294 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: 0.1027 0.0780 2.1693 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.486633 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167344434 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5278943375 = 26.188885584 sum_i Sigma_oo(i)*n(i)/2= 81.9466516096 *n/2= 82.0143804372 :EORB -0.659501350292 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460215640 Ry :2S 001: 2S -59.384742207 Ry :2PP001: 2P* -51.086887655 Ry :2P 001: 2P -50.169470975 Ry :3S 001: 3S -6.055562667 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.917 0.000 0.000 -1422.917 :1S 002: 1S -918.028512313 Ry :2S 002: 2S -117.294179336 Ry :2PP002: 2P* -105.141777864 Ry :2P 002: 2P -102.072395907 Ry :3S 002: 3S -14.906919157 Ry :3PP002: 3P* -10.751616836 Ry :3P 002: 3P -10.320056050 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799110 0.000000 14883.076266 14888.875376 :RTO002: 2 54.279724 0.000000 39112.309243 39166.588968 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141924 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481602 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433921 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167029 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486023 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430462 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003086 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003162 :DIS : CHARGE DISTANCE ( 0.0003162 for atom 2 spin 1) 0.0003124 :BIG check (qbig,qrms,qtot) 0.105D-03 0.221D-03 0.312D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.695D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.310D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.242D+01 :INFO : Block 2 0.698D+00 :INFO : Block 3 0.114D+01 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 164 :INFO : Reduction 0.9982 Expected 0.0070 Next 0.0040 All 0.9995 :INFO : Bounds 0.803D-01 0.200D+00 0.250D+02 0.803D-01 :DIRM : MEMORY 8/8 RESCALE 3.596 RED 0.998 PRED 0.007 NEXT 0.004 :INFO : DMIXM and Projections 0.803D-01 0.401D-02 :DIRP : |BROYD|= 0.179D-04 |PRATT|= 0.101D-03 ANGLE= 111.8 DEGREES :DIRB : |BROYD|= 0.642D-04 |PRATT|= 0.483D-03 ANGLE= 141.2 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167057 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486025 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430446 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.633093 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.757 0.000 0.000 366.757 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.757 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.757000000 partial forces ------- FeSe.scf0 -------- --------- :ITE188:188. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31473E+00 :EFG001: EFG = 0.47109 *10**21 V / m**2 V20 TOT/SRF= 0.40798 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23554 0.00000 0.00000 -0.23554 0.00000 0.00000 0.00000 -0.23554 0.00000 0.00000 -0.23554 0.00000 0.00000 0.00000 0.47109 0.00000 0.00000 0.47109 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.44353 *10**21 V / m**2 V20 TOT/SRF= -3.84821 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22176 0.00000 0.00000 2.22176 0.00000 0.00000 0.00000 2.22176 0.00000 0.00000 2.22176 0.00000 0.00000 0.00000 -4.44353 0.00000 0.00000 -4.44353 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.674 0.000 0.000 1789.674 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488446E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488446E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460771E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460771E-03 :DEN : DENSITY INTEGRALS = -6223.869128 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65649 0.65090 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42484 -0.65649 -0.76835 v5,v5c,v5x 0.17176 0.65090 -0.47913 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692923 -3.5692923 -3.5608170 -3.5608170 -3.5574126 :EIG00006: -3.5555314 -3.1244789 -3.1244184 -3.1239699 -3.1239490 :EIG00011: -3.1234678 -3.1234678 -3.1234203 -3.1234203 -3.1227305 :EIG00016: -3.1226872 -0.6613601 -0.5701662 -0.0390293 0.0791229 :EIG00021: 0.0955313 0.0955313 0.1524510 0.1593073 0.1593073 :EIG00026: 0.2854349 0.2878918 0.3305924 0.3456168 0.3456168 :EIG00031: 0.3796350 0.4271663 0.5278375 0.5278375 0.5880398 :EIG00036: 0.7364400 0.7983614 0.8923355 0.8923355 0.9149999 :EIG00041: 1.2863416 1.3448240 1.3572639 1.3694817 1.3755264 :EIG00046: 1.3796603 1.3796603 1.4297656 1.4671664 1.4671664 :EIG00051: 1.5864059 1.5864059 1.6774040 1.7094425 1.8899843 :EIG00056: 1.9657858 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082678 0.146904 2.00000000 :BAN00023: 23 0.101147 0.159736 2.00000000 :BAN00024: 24 0.121923 0.179532 2.00000000 :BAN00025: 25 0.157500 0.241848 2.00000000 :BAN00026: 26 0.203004 0.289275 2.00000000 :BAN00027: 27 0.223900 0.300976 2.00000000 :BAN00028: 28 0.226102 0.330592 1.99925258 :BAN00029: 29 0.270076 0.359468 1.92621695 :BAN00030: 30 0.270076 0.359468 1.85893301 :BAN00031: 31 0.307458 0.454411 0.11884108 :BAN00032: 32 0.307724 0.455616 0.09676925 :BAN00033: 33 0.393963 0.527837 0.00000000 :BAN00034: 34 0.393963 0.527837 0.00000000 :BAN00035: 35 0.588040 0.851771 0.00000000 :BAN00036: 36 0.695204 0.862257 0.00000000 :BAN00037: 37 0.771457 0.970853 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83035 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049094 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3837 6.4380 6.1831 0.0345 2.1280 4.3100 0.0000 1.3827 1.2365 1.2395 2.3244 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0516 0.3907 0.1033 6.1270 0.2525 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.609226 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643791 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0436 0.0108 0.7444 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7294 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: 0.1027 0.0780 2.1693 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.486672 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167375767 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5278943375 = 26.188885584 sum_i Sigma_oo(i)*n(i)/2= 81.9466516096 *n/2= 82.0143804372 :EORB -0.659501350292 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460217819 Ry :2S 001: 2S -59.384743655 Ry :2PP001: 2P* -51.086889202 Ry :2P 001: 2P -50.169472512 Ry :3S 001: 3S -6.055563271 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.915 0.000 0.000 -1422.915 :1S 002: 1S -918.028512436 Ry :2S 002: 2S -117.294179533 Ry :2PP002: 2P* -105.141778036 Ry :2P 002: 2P -102.072396083 Ry :3S 002: 3S -14.906919867 Ry :3PP002: 3P* -10.751617544 Ry :3P 002: 3P -10.320056767 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799107 0.000000 14883.076286 14888.875393 :RTO002: 2 54.279742 0.000000 39112.309227 39166.588969 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141896 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481604 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433933 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167057 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486025 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430446 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003089 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003186 :DIS : CHARGE DISTANCE ( 0.0003186 for atom 2 spin 1) 0.0003137 :BIG check (qbig,qrms,qtot) 0.106D-03 0.222D-03 0.314D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77569 DISTAN 0.700D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.313D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.246D+01 :INFO : Block 2 0.705D+00 :INFO : Block 3 0.110D+01 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 165 :INFO : Reduction 1.0092 Expected 0.0040 Next 0.0041 All 1.0101 :INFO : Bounds 0.795D-01 0.200D+00 0.245D+02 0.795D-01 :DIRM : MEMORY 8/8 RESCALE 3.632 RED 1.009 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.795D-01 0.408D-02 :DIRP : |BROYD|= 0.453D-04 |PRATT|= 0.102D-03 ANGLE= 60.0 DEGREES :DIRB : |BROYD|= 0.199D-03 |PRATT|= 0.483D-03 ANGLE= 35.0 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166980 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486003 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430507 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.633093 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.759 0.000 0.000 366.759 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.759 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.759000000 partial forces ------- FeSe.scf0 -------- --------- :ITE189:189. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31472E+00 :EFG001: EFG = 0.47218 *10**21 V / m**2 V20 TOT/SRF= 0.40892 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23609 0.00000 0.00000 -0.23609 0.00000 0.00000 0.00000 -0.23609 0.00000 0.00000 -0.23609 0.00000 0.00000 0.00000 0.47218 0.00000 0.00000 0.47218 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.44338 *10**21 V / m**2 V20 TOT/SRF= -3.84808 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22169 0.00000 0.00000 2.22169 0.00000 0.00000 0.00000 2.22169 0.00000 0.00000 2.22169 0.00000 0.00000 0.00000 -4.44338 0.00000 0.00000 -4.44338 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.699 0.000 0.000 1789.699 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488551E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488551E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460663E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460663E-03 :DEN : DENSITY INTEGRALS = -6223.869265 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65649 0.65090 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42484 -0.65649 -0.76835 v5,v5c,v5x 0.17177 0.65090 -0.47913 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692914 -3.5692914 -3.5608161 -3.5608161 -3.5574172 :EIG00006: -3.5555360 -3.1244761 -3.1244156 -3.1239671 -3.1239462 :EIG00011: -3.1234650 -3.1234650 -3.1234175 -3.1234175 -3.1227277 :EIG00016: -3.1226844 -0.6613589 -0.5701647 -0.0390290 0.0791237 :EIG00021: 0.0955304 0.0955304 0.1524522 0.1593075 0.1593075 :EIG00026: 0.2854318 0.2878895 0.3305935 0.3456152 0.3456152 :EIG00031: 0.3796367 0.4271676 0.5278375 0.5278375 0.5880403 :EIG00036: 0.7364407 0.7983602 0.8923360 0.8923360 0.9149988 :EIG00041: 1.2863421 1.3448236 1.3572642 1.3694821 1.3755263 :EIG00046: 1.3796598 1.3796598 1.4297656 1.4671670 1.4671670 :EIG00051: 1.5864068 1.5864068 1.6774053 1.7094423 1.8899858 :EIG00056: 1.9657863 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082677 0.146904 2.00000000 :BAN00023: 23 0.101148 0.159737 2.00000000 :BAN00024: 24 0.121923 0.179532 2.00000000 :BAN00025: 25 0.157501 0.241848 2.00000000 :BAN00026: 26 0.203003 0.289272 2.00000000 :BAN00027: 27 0.223900 0.300974 2.00000000 :BAN00028: 28 0.226100 0.330593 1.99924112 :BAN00029: 29 0.270074 0.359466 1.92621862 :BAN00030: 30 0.270074 0.359466 1.85893394 :BAN00031: 31 0.307456 0.454411 0.11883983 :BAN00032: 32 0.307721 0.455616 0.09676649 :BAN00033: 33 0.393963 0.527837 0.00000000 :BAN00034: 34 0.393963 0.527837 0.00000000 :BAN00035: 35 0.588040 0.851771 0.00000000 :BAN00036: 36 0.695204 0.862257 0.00000000 :BAN00037: 37 0.771458 0.970853 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83035 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049106 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3837 6.4380 6.1831 0.0345 2.1280 4.3100 0.0000 1.3828 1.2365 1.2395 2.3244 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0516 0.3907 0.1033 6.1270 0.2525 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.607599 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643780 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0436 0.0108 0.7444 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7294 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: 0.1027 0.0780 2.1693 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.486558 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167333168 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5278943375 = 26.188885584 sum_i Sigma_oo(i)*n(i)/2= 81.9466516096 *n/2= 82.0143804372 :EORB -0.659501350292 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460216245 Ry :2S 001: 2S -59.384743063 Ry :2PP001: 2P* -51.086888471 Ry :2P 001: 2P -50.169471795 Ry :3S 001: 3S -6.055564124 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.929 0.000 0.000 -1422.929 :1S 002: 1S -918.028510791 Ry :2S 002: 2S -117.294177888 Ry :2PP002: 2P* -105.141776429 Ry :2P 002: 2P -102.072394470 Ry :3S 002: 3S -14.906917020 Ry :3PP002: 3P* -10.751614702 Ry :3P 002: 3P -10.320053905 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799127 0.000000 14883.076191 14888.875318 :RTO002: 2 54.279689 0.000000 39112.309275 39166.588964 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141858 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481727 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433829 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166980 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486003 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430507 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002986 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003039 :DIS : CHARGE DISTANCE ( 0.0003039 for atom 2 spin 1) 0.0003013 :BIG check (qbig,qrms,qtot) 0.101D-03 0.213D-03 0.301D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77567 DISTAN 0.676D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.300D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.276D+01 :INFO : Block 2 0.702D+00 :INFO : Block 3 0.109D+01 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 166 :INFO : Reduction 0.9619 Expected 0.0041 Next 0.1335 All 0.9583 :INFO : Bounds 0.829D-01 0.200D+00 0.749D+00 0.829D-01 :DIRM : MEMORY 8/8 RESCALE 4.093 RED 0.962 PRED 0.004 NEXT 0.134 :INFO : DMIXM and Projections 0.829D-01 0.134D+00 :DIRP : |BROYD|= 0.106D-02 |PRATT|= 0.116D-03 ANGLE= 58.0 DEGREES :DIRB : |BROYD|= 0.428D-02 |PRATT|= 0.486D-03 ANGLE= 35.0 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6165490 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485431 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431824 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.633096 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.770 0.000 0.000 366.770 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.770 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.770000000 partial forces ------- FeSe.scf0 -------- --------- :ITE190:190. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.49552 *10**21 V / m**2 V20 TOT/SRF= 0.42914 -0.05003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24776 0.00000 0.00000 -0.24776 0.00000 0.00000 0.00000 -0.24776 0.00000 0.00000 -0.24776 0.00000 0.00000 0.00000 0.49552 0.00000 0.00000 0.49552 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.44322 *10**21 V / m**2 V20 TOT/SRF= -3.84794 0.00930 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22161 0.00000 0.00000 2.22161 0.00000 0.00000 0.00000 2.22161 0.00000 0.00000 2.22161 0.00000 0.00000 0.00000 -4.44322 0.00000 0.00000 -4.44322 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.419 0.000 0.000 1790.419 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491221E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491221E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458072E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458072E-03 :DEN : DENSITY INTEGRALS = -6223.871975 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65648 0.65095 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42482 -0.65648 -0.76834 v5,v5c,v5x 0.17179 0.65095 -0.47916 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07539 0.75322 -0.67783 v5,v5c,v5x 0.07539 0.75322 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692768 -3.5692768 -3.5608014 -3.5608014 -3.5575216 :EIG00006: -3.5556405 -3.1244180 -3.1243575 -3.1239086 -3.1238877 :EIG00011: -3.1234053 -3.1234053 -3.1233578 -3.1233578 -3.1226676 :EIG00016: -3.1226243 -0.6613344 -0.5701336 -0.0390216 0.0791398 :EIG00021: 0.0955085 0.0955085 0.1524712 0.1593097 0.1593097 :EIG00026: 0.2853591 0.2878350 0.3306120 0.3455777 0.3455777 :EIG00031: 0.3796661 0.4271963 0.5278353 0.5278353 0.5880486 :EIG00036: 0.7364512 0.7983327 0.8923470 0.8923470 0.9149739 :EIG00041: 1.2863532 1.3448154 1.3572719 1.3694919 1.3755262 :EIG00046: 1.3796470 1.3796470 1.4297647 1.4671784 1.4671784 :EIG00051: 1.5864267 1.5864267 1.6774292 1.7094351 1.8900147 :EIG00056: 1.9657966 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082659 0.146916 2.00000000 :BAN00023: 23 0.101165 0.159753 2.00000000 :BAN00024: 24 0.121918 0.179528 2.00000000 :BAN00025: 25 0.157503 0.241845 2.00000000 :BAN00026: 26 0.202972 0.289198 2.00000000 :BAN00027: 27 0.223899 0.300934 2.00000000 :BAN00028: 28 0.226059 0.330612 1.99904353 :BAN00029: 29 0.270026 0.359433 1.92629711 :BAN00030: 30 0.270026 0.359433 1.85903899 :BAN00031: 31 0.307405 0.454410 0.11887136 :BAN00032: 32 0.307671 0.455615 0.09674900 :BAN00033: 33 0.393944 0.527835 0.00000000 :BAN00034: 34 0.393944 0.527835 0.00000000 :BAN00035: 35 0.588049 0.851767 0.00000000 :BAN00036: 36 0.695204 0.862267 0.00000000 :BAN00037: 37 0.771464 0.970863 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83034 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049397 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1834 0.0345 2.1280 4.3100 0.0000 1.3830 1.2362 1.2393 2.3249 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1033 6.1273 0.2525 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.572797 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643546 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7443 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7292 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: 0.1027 0.0780 2.1691 0.0996 0.0618 0.2132 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.484130 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166584747 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5278943375 = 26.188885584 sum_i Sigma_oo(i)*n(i)/2= 81.9466516096 *n/2= 82.0143804372 :EORB -0.659501350292 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460181815 Ry :2S 001: 2S -59.384733239 Ry :2PP001: 2P* -51.086875236 Ry :2P 001: 2P -50.169458872 Ry :3S 001: 3S -6.055588144 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.359 0.000 0.000 -1423.359 :1S 002: 1S -918.028475274 Ry :2S 002: 2S -117.294142924 Ry :2PP002: 2P* -105.141742182 Ry :2P 002: 2P -102.072360117 Ry :3S 002: 3S -14.906856782 Ry :3PP002: 3P* -10.751554543 Ry :3P 002: 3P -10.319993312 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799557 0.000000 14883.074277 14888.873834 :RTO002: 2 54.278566 0.000000 39112.310152 39166.588718 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140718 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484642 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431483 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6165490 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485431 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431824 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000548 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000406 :DIS : CHARGE DISTANCE ( 0.0000548 for atom 1 spin 1) 0.0000477 :BIG check (qbig,qrms,qtot) 0.183D-04 0.341D-04 0.477D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77533 DISTAN 0.294D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.339D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.244D+01 :INFO : Block 2 0.714D+00 :INFO : Block 3 0.107D+01 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 167 :INFO : Reduction 0.3177 Expected 0.1335 Next 0.9603 All 0.1434 :INFO : Bounds 0.166D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 3.574 RED 0.318 PRED 0.134 NEXT 0.960 :INFO : DMIXM and Projections 0.104D+00 0.960D+00 :DIRP : |BROYD|= 0.562D-04 |PRATT|= 0.553D-04 ANGLE= 19.4 DEGREES :DIRB : |BROYD|= 0.109D-03 |PRATT|= 0.870D-04 ANGLE= 36.8 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6165715 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485342 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431800 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.633160 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.060 0.000 0.000 367.060 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.060 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.060000000 partial forces ------- FeSe.scf0 -------- --------- :ITE191:191. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.49538 *10**21 V / m**2 V20 TOT/SRF= 0.42901 -0.05003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24769 0.00000 0.00000 -0.24769 0.00000 0.00000 0.00000 -0.24769 0.00000 0.00000 -0.24769 0.00000 0.00000 0.00000 0.49538 0.00000 0.00000 0.49538 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.44417 *10**21 V / m**2 V20 TOT/SRF= -3.84876 0.00930 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22208 0.00000 0.00000 2.22208 0.00000 0.00000 0.00000 2.22208 0.00000 0.00000 2.22208 0.00000 0.00000 0.00000 -4.44417 0.00000 0.00000 -4.44417 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.489 0.000 0.000 1790.489 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491435E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491435E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457956E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457956E-03 :DEN : DENSITY INTEGRALS = -6223.871558 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65649 0.65095 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42483 -0.65649 -0.76834 v5,v5c,v5x 0.17179 0.65095 -0.47916 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07539 0.75322 -0.67783 v5,v5c,v5x 0.07539 0.75322 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692842 -3.5692842 -3.5608088 -3.5608088 -3.5575301 :EIG00006: -3.5556490 -3.1244185 -3.1243580 -3.1239091 -3.1238882 :EIG00011: -3.1234057 -3.1234057 -3.1233581 -3.1233581 -3.1226679 :EIG00016: -3.1226246 -0.6613352 -0.5701345 -0.0390226 0.0791363 :EIG00021: 0.0955046 0.0955046 0.1524655 0.1593076 0.1593076 :EIG00026: 0.2853528 0.2878297 0.3306053 0.3455723 0.3455723 :EIG00031: 0.3796594 0.4271959 0.5278322 0.5278322 0.5880475 :EIG00036: 0.7364478 0.7983311 0.8923464 0.8923464 0.9149735 :EIG00041: 1.2863531 1.3448159 1.3572719 1.3694920 1.3755264 :EIG00046: 1.3796454 1.3796454 1.4297648 1.4671786 1.4671786 :EIG00051: 1.5864266 1.5864266 1.6774260 1.7094339 1.8900121 :EIG00056: 1.9657956 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082656 0.146914 2.00000000 :BAN00023: 23 0.101162 0.159748 2.00000000 :BAN00024: 24 0.121914 0.179525 2.00000000 :BAN00025: 25 0.157501 0.241839 2.00000000 :BAN00026: 26 0.202966 0.289191 2.00000000 :BAN00027: 27 0.223894 0.300929 2.00000000 :BAN00028: 28 0.226054 0.330605 1.99905060 :BAN00029: 29 0.270020 0.359427 1.92629443 :BAN00030: 30 0.270020 0.359427 1.85904255 :BAN00031: 31 0.307398 0.454406 0.11886741 :BAN00032: 32 0.307664 0.455612 0.09674502 :BAN00033: 33 0.393938 0.527832 0.00000000 :BAN00034: 34 0.393938 0.527832 0.00000000 :BAN00035: 35 0.588047 0.851765 0.00000000 :BAN00036: 36 0.695202 0.862266 0.00000000 :BAN00037: 37 0.771463 0.970861 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83033 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049418 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1834 0.0345 2.1280 4.3100 0.0000 1.3826 1.2364 1.2381 2.3263 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1033 6.1273 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.543231 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643584 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7292 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: 0.1027 0.0780 2.1691 0.0995 0.0618 0.2134 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.470293 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166108665 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.548833216 = 26.1920736118 sum_i Sigma_oo(i)*n(i)/2= 81.9659746316 *n/2= 82.0268568315 :EORB -0.65825738794 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460194753 Ry :2S 001: 2S -59.384743896 Ry :2PP001: 2P* -51.086886196 Ry :2P 001: 2P -50.169469804 Ry :3S 001: 3S -6.055596099 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.401 0.000 0.000 -1423.401 :1S 002: 1S -918.028472673 Ry :2S 002: 2S -117.294141304 Ry :2PP002: 2P* -105.141740373 Ry :2P 002: 2P -102.072358335 Ry :3S 002: 3S -14.906857229 Ry :3PP002: 3P* -10.751554972 Ry :3P 002: 3P -10.319993768 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800241 0.000000 14883.074426 14888.874668 :RTO002: 2 54.279079 0.000000 39112.310078 39166.589158 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139548 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484848 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431862 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6165715 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485342 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431800 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001526 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000264 :DIS : CHARGE DISTANCE ( 0.0001526 for atom 1 spin 1) 0.0000895 :BIG check (qbig,qrms,qtot) 0.509D-04 0.774D-04 0.895D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77536 DISTAN 0.504D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.231D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.242D+01 :INFO : Block 2 0.704D+00 :INFO : Block 3 0.111D+01 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 168 :INFO : Reduction 4.9565 Expected 0.9603 Next 0.1809 All 5.3562 :INFO : Bounds 0.521D-01 0.200D+00 0.553D+00 0.521D-01 :DIRM : MEMORY 8/8 RESCALE 3.579 RED 4.956 PRED 0.960 NEXT 0.181 :INFO : DMIXM and Projections 0.521D-01 0.181D+00 :DIRP : |BROYD|= 0.300D-04 |PRATT|= 0.474D-04 ANGLE= 110.1 DEGREES :DIRB : |BROYD|= 0.484D-04 |PRATT|= 0.233D-03 ANGLE= 86.3 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6165599 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485383 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431817 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631249 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.088 0.000 0.000 367.088 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.088 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.088000000 partial forces ------- FeSe.scf0 -------- --------- :ITE192:192. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.49550 *10**21 V / m**2 V20 TOT/SRF= 0.42912 -0.05003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24775 0.00000 0.00000 -0.24775 0.00000 0.00000 0.00000 -0.24775 0.00000 0.00000 -0.24775 0.00000 0.00000 0.00000 0.49550 0.00000 0.00000 0.49550 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.44364 *10**21 V / m**2 V20 TOT/SRF= -3.84831 0.00930 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22182 0.00000 0.00000 2.22182 0.00000 0.00000 0.00000 2.22182 0.00000 0.00000 2.22182 0.00000 0.00000 0.00000 -4.44364 0.00000 0.00000 -4.44364 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.457 0.000 0.000 1790.457 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491382E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491382E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458023E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458023E-03 :DEN : DENSITY INTEGRALS = -6223.871761 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65649 0.65095 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42483 -0.65649 -0.76834 v5,v5c,v5x 0.17179 0.65095 -0.47916 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07539 0.75322 -0.67783 v5,v5c,v5x 0.07539 0.75322 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692809 -3.5692809 -3.5608055 -3.5608055 -3.5575265 :EIG00006: -3.5556453 -3.1244178 -3.1243574 -3.1239085 -3.1238876 :EIG00011: -3.1234051 -3.1234051 -3.1233576 -3.1233576 -3.1226674 :EIG00016: -3.1226242 -0.6613347 -0.5701339 -0.0390222 0.0791379 :EIG00021: 0.0955063 0.0955063 0.1524680 0.1593087 0.1593087 :EIG00026: 0.2853555 0.2878320 0.3306083 0.3455747 0.3455747 :EIG00031: 0.3796624 0.4271962 0.5278337 0.5278337 0.5880481 :EIG00036: 0.7364494 0.7983318 0.8923467 0.8923467 0.9149737 :EIG00041: 1.2863532 1.3448156 1.3572719 1.3694920 1.3755263 :EIG00046: 1.3796461 1.3796461 1.4297648 1.4671786 1.4671786 :EIG00051: 1.5864268 1.5864268 1.6774279 1.7094345 1.8900137 :EIG00056: 1.9657961 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082657 0.146915 2.00000000 :BAN00023: 23 0.101163 0.159750 2.00000000 :BAN00024: 24 0.121916 0.179527 2.00000000 :BAN00025: 25 0.157502 0.241842 2.00000000 :BAN00026: 26 0.202969 0.289194 2.00000000 :BAN00027: 27 0.223896 0.300931 2.00000000 :BAN00028: 28 0.226057 0.330608 1.99904416 :BAN00029: 29 0.270022 0.359430 1.92629345 :BAN00030: 30 0.270022 0.359430 1.85903716 :BAN00031: 31 0.307401 0.454408 0.11886609 :BAN00032: 32 0.307667 0.455613 0.09674452 :BAN00033: 33 0.393940 0.527834 0.00000000 :BAN00034: 34 0.393940 0.527834 0.00000000 :BAN00035: 35 0.588048 0.851766 0.00000000 :BAN00036: 36 0.695203 0.862267 0.00000000 :BAN00037: 37 0.771463 0.970862 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83033 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049403 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1834 0.0345 2.1280 4.3100 0.0000 1.3826 1.2363 1.2381 2.3263 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1033 6.1273 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.543355 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643589 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7292 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: 0.1027 0.0780 2.1691 0.0995 0.0618 0.2134 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.470416 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166011470 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.548833216 = 26.1920736118 sum_i Sigma_oo(i)*n(i)/2= 81.9659746316 *n/2= 82.0268568315 :EORB -0.65825738794 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460189215 Ry :2S 001: 2S -59.384739253 Ry :2PP001: 2P* -51.086881432 Ry :2P 001: 2P -50.169465052 Ry :3S 001: 3S -6.055592584 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.382 0.000 0.000 -1423.382 :1S 002: 1S -918.028473640 Ry :2S 002: 2S -117.294141767 Ry :2PP002: 2P* -105.141740934 Ry :2P 002: 2P -102.072358882 Ry :3S 002: 3S -14.906856622 Ry :3PP002: 3P* -10.751554376 Ry :3P 002: 3P -10.319993158 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800235 0.000000 14883.074360 14888.874594 :RTO002: 2 54.279053 0.000000 39112.310115 39166.589168 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139733 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484697 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431921 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6165599 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485383 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431817 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001473 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000300 :DIS : CHARGE DISTANCE ( 0.0001473 for atom 1 spin 1) 0.0000887 :BIG check (qbig,qrms,qtot) 0.491D-04 0.752D-04 0.887D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77534 DISTAN 0.510D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.228D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.239D+01 :INFO : Block 2 0.695D+00 :INFO : Block 3 0.115D+01 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 169 :INFO : Reduction 1.0020 Expected 0.1809 Next 0.1566 All 0.9918 :INFO : Bounds 0.525D-01 0.200D+00 0.639D+00 0.525D-01 :DIRM : MEMORY 8/8 RESCALE 3.580 RED 1.002 PRED 0.181 NEXT 0.157 :INFO : DMIXM and Projections 0.525D-01 0.157D+00 :DIRP : |BROYD|= 0.910D-04 |PRATT|= 0.484D-04 ANGLE= 63.3 DEGREES :DIRB : |BROYD|= 0.152D-03 |PRATT|= 0.233D-03 ANGLE= 82.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6165923 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485310 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431729 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631246 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.075 0.000 0.000 367.075 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.075 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.075000000 partial forces ------- FeSe.scf0 -------- --------- :ITE193:193. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.49462 *10**21 V / m**2 V20 TOT/SRF= 0.42836 -0.05003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24731 0.00000 0.00000 -0.24731 0.00000 0.00000 0.00000 -0.24731 0.00000 0.00000 -0.24731 0.00000 0.00000 0.00000 0.49462 0.00000 0.00000 0.49462 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.44527 *10**21 V / m**2 V20 TOT/SRF= -3.84971 0.00930 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22263 0.00000 0.00000 2.22263 0.00000 0.00000 0.00000 2.22263 0.00000 0.00000 2.22263 0.00000 0.00000 0.00000 -4.44527 0.00000 0.00000 -4.44527 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.504 0.000 0.000 1790.504 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491515E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491515E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457930E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457930E-03 :DEN : DENSITY INTEGRALS = -6223.871298 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65650 0.65095 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42483 -0.65650 -0.76834 v5,v5c,v5x 0.17180 0.65095 -0.47916 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67783 v5,v5c,v5x 0.07540 0.75322 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692866 -3.5692866 -3.5608113 -3.5608113 -3.5575299 :EIG00006: -3.5556488 -3.1244220 -3.1243615 -3.1239126 -3.1238917 :EIG00011: -3.1234089 -3.1234089 -3.1233613 -3.1233613 -3.1226710 :EIG00016: -3.1226278 -0.6613367 -0.5701364 -0.0390232 0.0791348 :EIG00021: 0.0955037 0.0955037 0.1524634 0.1593065 0.1593065 :EIG00026: 0.2853528 0.2878296 0.3306029 0.3455717 0.3455717 :EIG00031: 0.3796568 0.4271947 0.5278309 0.5278309 0.5880464 :EIG00036: 0.7364461 0.7983315 0.8923460 0.8923460 0.9149741 :EIG00041: 1.2863528 1.3448166 1.3572717 1.3694919 1.3755267 :EIG00046: 1.3796452 1.3796452 1.4297648 1.4671782 1.4671782 :EIG00051: 1.5864259 1.5864259 1.6774226 1.7094335 1.8900090 :EIG00056: 1.9657954 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082655 0.146913 2.00000000 :BAN00023: 23 0.101160 0.159746 2.00000000 :BAN00024: 24 0.121913 0.179524 2.00000000 :BAN00025: 25 0.157500 0.241837 2.00000000 :BAN00026: 26 0.202966 0.289191 2.00000000 :BAN00027: 27 0.223893 0.300929 2.00000000 :BAN00028: 28 0.226054 0.330603 1.99905777 :BAN00029: 29 0.270019 0.359427 1.92629180 :BAN00030: 30 0.270019 0.359427 1.85904058 :BAN00031: 31 0.307398 0.454405 0.11886548 :BAN00032: 32 0.307663 0.455611 0.09674437 :BAN00033: 33 0.393936 0.527831 0.00000000 :BAN00034: 34 0.393936 0.527831 0.00000000 :BAN00035: 35 0.588046 0.851765 0.00000000 :BAN00036: 36 0.695200 0.862266 0.00000000 :BAN00037: 37 0.771463 0.970860 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83033 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049419 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1834 0.0345 2.1280 4.3100 0.0000 1.3826 1.2364 1.2381 2.3263 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1033 6.1273 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.543990 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643589 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7293 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: 0.1027 0.0780 2.1691 0.0995 0.0618 0.2134 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.470233 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166224897 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.548833216 = 26.1920736118 sum_i Sigma_oo(i)*n(i)/2= 81.9659746316 *n/2= 82.0268568315 :EORB -0.65825738794 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460199135 Ry :2S 001: 2S -59.384746588 Ry :2PP001: 2P* -51.086889098 Ry :2P 001: 2P -50.169472687 Ry :3S 001: 3S -6.055597711 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.413 0.000 0.000 -1423.413 :1S 002: 1S -918.028473295 Ry :2S 002: 2S -117.294142559 Ry :2PP002: 2P* -105.141741478 Ry :2P 002: 2P -102.072359462 Ry :3S 002: 3S -14.906860628 Ry :3PP002: 3P* -10.751558351 Ry :3P 002: 3P -10.319997176 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800232 0.000000 14883.074575 14888.874807 :RTO002: 2 54.279159 0.000000 39112.309996 39166.589155 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139437 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484853 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431913 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6165923 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485310 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431729 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001553 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000283 :DIS : CHARGE DISTANCE ( 0.0001553 for atom 1 spin 1) 0.0000918 :BIG check (qbig,qrms,qtot) 0.518D-04 0.789D-04 0.918D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77540 DISTAN 0.493D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.230D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.238D+01 :INFO : Block 2 0.685D+00 :INFO : Block 3 0.120D+01 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 170 :INFO : Reduction 0.9862 Expected 0.1566 Next 0.0758 All 1.0035 :INFO : Bounds 0.523D-01 0.200D+00 0.132D+01 0.523D-01 :DIRM : MEMORY 8/8 RESCALE 3.586 RED 0.986 PRED 0.157 NEXT 0.076 :INFO : DMIXM and Projections 0.523D-01 0.758D-01 :DIRP : |BROYD|= 0.353D-03 |PRATT|= 0.467D-04 ANGLE= 68.2 DEGREES :DIRB : |BROYD|= 0.563D-03 |PRATT|= 0.233D-03 ANGLE= 96.8 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167039 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485020 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431461 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631250 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.091 0.000 0.000 367.091 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.091 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.091000000 partial forces ------- FeSe.scf0 -------- --------- :ITE194:194. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.49415 *10**21 V / m**2 V20 TOT/SRF= 0.42794 -0.05003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24707 0.00000 0.00000 -0.24707 0.00000 0.00000 0.00000 -0.24707 0.00000 0.00000 -0.24707 0.00000 0.00000 0.00000 0.49415 0.00000 0.00000 0.49415 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.45416 *10**21 V / m**2 V20 TOT/SRF= -3.85741 0.00928 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22708 0.00000 0.00000 2.22708 0.00000 0.00000 0.00000 2.22708 0.00000 0.00000 2.22708 0.00000 0.00000 0.00000 -4.45416 0.00000 0.00000 -4.45416 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.677 0.000 0.000 1790.677 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492903E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492903E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457235E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457235E-03 :DEN : DENSITY INTEGRALS = -6223.870563 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65651 0.65096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42484 -0.65651 -0.76833 v5,v5c,v5x 0.17181 0.65096 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67783 v5,v5c,v5x 0.07541 0.75323 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692888 -3.5692888 -3.5608135 -3.5608135 -3.5575376 :EIG00006: -3.5556564 -3.1244373 -3.1243768 -3.1239277 -3.1239068 :EIG00011: -3.1234217 -3.1234217 -3.1233742 -3.1233742 -3.1226832 :EIG00016: -3.1226400 -0.6613429 -0.5701441 -0.0390243 0.0791327 :EIG00021: 0.0954984 0.0954984 0.1524617 0.1593011 0.1593011 :EIG00026: 0.2853476 0.2878254 0.3306009 0.3455681 0.3455681 :EIG00031: 0.3796555 0.4271927 0.5278255 0.5278255 0.5880409 :EIG00036: 0.7364405 0.7983313 0.8923464 0.8923464 0.9149743 :EIG00041: 1.2863543 1.3448208 1.3572720 1.3694939 1.3755293 :EIG00046: 1.3796437 1.3796437 1.4297646 1.4671775 1.4671775 :EIG00051: 1.5864247 1.5864247 1.6774031 1.7094310 1.8899925 :EIG00056: 1.9657993 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082650 0.146908 2.00000000 :BAN00023: 23 0.101158 0.159744 2.00000000 :BAN00024: 24 0.121908 0.179518 2.00000000 :BAN00025: 25 0.157495 0.241835 2.00000000 :BAN00026: 26 0.202962 0.289186 2.00000000 :BAN00027: 27 0.223891 0.300925 2.00000000 :BAN00028: 28 0.226050 0.330601 1.99905262 :BAN00029: 29 0.270014 0.359423 1.92629528 :BAN00030: 30 0.270014 0.359423 1.85904397 :BAN00031: 31 0.307393 0.454402 0.11886538 :BAN00032: 32 0.307658 0.455608 0.09674275 :BAN00033: 33 0.393933 0.527826 0.00000000 :BAN00034: 34 0.393933 0.527826 0.00000000 :BAN00035: 35 0.588041 0.851762 0.00000000 :BAN00036: 36 0.695195 0.862264 0.00000000 :BAN00037: 37 0.771465 0.970858 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83033 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049424 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1834 0.0345 2.1280 4.3100 0.0000 1.3826 1.2363 1.2381 2.3264 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1033 6.1273 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.542382 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643606 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0779 2.1691 0.0995 0.0618 0.2134 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.469600 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166660041 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.548833216 = 26.1920736118 sum_i Sigma_oo(i)*n(i)/2= 81.9659746316 *n/2= 82.0268568315 :EORB -0.65825738794 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460203513 Ry :2S 001: 2S -59.384745207 Ry :2PP001: 2P* -51.086888273 Ry :2P 001: 2P -50.169471813 Ry :3S 001: 3S -6.055601498 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.551 0.000 0.000 -1423.551 :1S 002: 1S -918.028473450 Ry :2S 002: 2S -117.294146907 Ry :2PP002: 2P* -105.141744970 Ry :2P 002: 2P -102.072363076 Ry :3S 002: 3S -14.906874792 Ry :3PP002: 3P* -10.751572390 Ry :3P 002: 3P -10.320011326 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800224 0.000000 14883.075218 14888.875442 :RTO002: 2 54.279517 0.000000 39112.309565 39166.589083 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138971 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484908 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432091 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167039 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485020 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431461 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001318 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000525 :DIS : CHARGE DISTANCE ( 0.0001318 for atom 1 spin 1) 0.0000921 :BIG check (qbig,qrms,qtot) 0.439D-04 0.709D-04 0.921D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77562 DISTAN 0.470D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.238D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.237D+01 :INFO : Block 2 0.676D+00 :INFO : Block 3 0.126D+01 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 171 :INFO : Reduction 0.9954 Expected 0.0758 Next 0.0692 All 1.0330 :INFO : Bounds 0.506D-01 0.200D+00 0.145D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 3.605 RED 0.995 PRED 0.076 NEXT 0.069 :INFO : DMIXM and Projections 0.506D-01 0.692D-01 :DIRP : |BROYD|= 0.187D-04 |PRATT|= 0.433D-04 ANGLE= 91.7 DEGREES :DIRB : |BROYD|= 0.281D-04 |PRATT|= 0.233D-03 ANGLE= 113.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167063 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485012 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431456 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631254 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.126 0.000 0.000 367.126 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.126 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.126000000 partial forces ------- FeSe.scf0 -------- --------- :ITE195:195. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.49407 *10**21 V / m**2 V20 TOT/SRF= 0.42788 -0.05003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24703 0.00000 0.00000 -0.24703 0.00000 0.00000 0.00000 -0.24703 0.00000 0.00000 -0.24703 0.00000 0.00000 0.00000 0.49407 0.00000 0.00000 0.49407 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.45446 *10**21 V / m**2 V20 TOT/SRF= -3.85768 0.00928 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22723 0.00000 0.00000 2.22723 0.00000 0.00000 0.00000 2.22723 0.00000 0.00000 2.22723 0.00000 0.00000 0.00000 -4.45446 0.00000 0.00000 -4.45446 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.661 0.000 0.000 1790.661 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492943E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492943E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457209E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457209E-03 :DEN : DENSITY INTEGRALS = -6223.870610 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65651 0.65096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42484 -0.65651 -0.76833 v5,v5c,v5x 0.17181 0.65096 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67783 v5,v5c,v5x 0.07541 0.75323 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692884 -3.5692884 -3.5608130 -3.5608130 -3.5575372 :EIG00006: -3.5556560 -3.1244372 -3.1243767 -3.1239276 -3.1239067 :EIG00011: -3.1234215 -3.1234215 -3.1233740 -3.1233740 -3.1226830 :EIG00016: -3.1226398 -0.6613430 -0.5701441 -0.0390241 0.0791330 :EIG00021: 0.0954986 0.0954986 0.1524622 0.1593012 0.1593012 :EIG00026: 0.2853480 0.2878256 0.3306014 0.3455684 0.3455684 :EIG00031: 0.3796560 0.4271926 0.5278256 0.5278256 0.5880408 :EIG00036: 0.7364405 0.7983315 0.8923466 0.8923466 0.9149744 :EIG00041: 1.2863543 1.3448210 1.3572721 1.3694940 1.3755294 :EIG00046: 1.3796439 1.3796439 1.4297648 1.4671774 1.4671774 :EIG00051: 1.5864246 1.5864246 1.6774021 1.7094310 1.8899918 :EIG00056: 1.9657996 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082650 0.146909 2.00000000 :BAN00023: 23 0.101158 0.159744 2.00000000 :BAN00024: 24 0.121908 0.179518 2.00000000 :BAN00025: 25 0.157495 0.241835 2.00000000 :BAN00026: 26 0.202962 0.289186 2.00000000 :BAN00027: 27 0.223891 0.300925 2.00000000 :BAN00028: 28 0.226051 0.330601 1.99905194 :BAN00029: 29 0.270015 0.359423 1.92629561 :BAN00030: 30 0.270015 0.359423 1.85904367 :BAN00031: 31 0.307393 0.454402 0.11886577 :BAN00032: 32 0.307659 0.455608 0.09674302 :BAN00033: 33 0.393933 0.527826 0.00000000 :BAN00034: 34 0.393933 0.527826 0.00000000 :BAN00035: 35 0.588041 0.851762 0.00000000 :BAN00036: 36 0.695195 0.862264 0.00000000 :BAN00037: 37 0.771465 0.970858 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83033 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049421 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1834 0.0345 2.1280 4.3100 0.0000 1.3826 1.2363 1.2381 2.3264 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1033 6.1273 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.542359 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643608 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0779 2.1691 0.0995 0.0618 0.2134 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.469622 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166645434 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.548833216 = 26.1920736118 sum_i Sigma_oo(i)*n(i)/2= 81.9659746316 *n/2= 82.0268568315 :EORB -0.65825738794 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460203282 Ry :2S 001: 2S -59.384744693 Ry :2PP001: 2P* -51.086887791 Ry :2P 001: 2P -50.169471328 Ry :3S 001: 3S -6.055601042 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.544 0.000 0.000 -1423.544 :1S 002: 1S -918.028472310 Ry :2S 002: 2S -117.294145975 Ry :2PP002: 2P* -105.141743990 Ry :2P 002: 2P -102.072362102 Ry :3S 002: 3S -14.906874634 Ry :3PP002: 3P* -10.751572231 Ry :3P 002: 3P -10.320011181 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800221 0.000000 14883.075240 14888.875461 :RTO002: 2 54.279521 0.000000 39112.309537 39166.589058 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138988 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484882 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432109 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167063 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485012 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431456 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001305 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000544 :DIS : CHARGE DISTANCE ( 0.0001305 for atom 1 spin 1) 0.0000924 :BIG check (qbig,qrms,qtot) 0.435D-04 0.707D-04 0.924D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77563 DISTAN 0.471D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.238D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.236D+01 :INFO : Block 2 0.667D+00 :INFO : Block 3 0.133D+01 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 172 :INFO : Reduction 1.0018 Expected 0.0692 Next 0.0609 All 1.0018 :INFO : Bounds 0.505D-01 0.200D+00 0.164D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 3.624 RED 1.002 PRED 0.069 NEXT 0.061 :INFO : DMIXM and Projections 0.505D-01 0.609D-01 :DIRP : |BROYD|= 0.407D-04 |PRATT|= 0.436D-04 ANGLE= 105.6 DEGREES :DIRB : |BROYD|= 0.882D-04 |PRATT|= 0.233D-03 ANGLE= 125.6 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166947 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485018 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431509 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631254 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.117 0.000 0.000 367.117 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.117 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.117000000 partial forces ------- FeSe.scf0 -------- --------- :ITE196:196. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.49387 *10**21 V / m**2 V20 TOT/SRF= 0.42771 -0.05003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24694 0.00000 0.00000 -0.24694 0.00000 0.00000 0.00000 -0.24694 0.00000 0.00000 -0.24694 0.00000 0.00000 0.00000 0.49387 0.00000 0.00000 0.49387 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.45408 *10**21 V / m**2 V20 TOT/SRF= -3.85734 0.00928 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22704 0.00000 0.00000 2.22704 0.00000 0.00000 0.00000 2.22704 0.00000 0.00000 2.22704 0.00000 0.00000 0.00000 -4.45408 0.00000 0.00000 -4.45408 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.547 0.000 0.000 1790.547 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492836E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492836E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457180E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457180E-03 :DEN : DENSITY INTEGRALS = -6223.870987 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65651 0.65096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42484 -0.65651 -0.76833 v5,v5c,v5x 0.17181 0.65096 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67783 v5,v5c,v5x 0.07541 0.75323 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692870 -3.5692870 -3.5608117 -3.5608117 -3.5575364 :EIG00006: -3.5556553 -3.1244320 -3.1243715 -3.1239224 -3.1239015 :EIG00011: -3.1234164 -3.1234164 -3.1233689 -3.1233689 -3.1226780 :EIG00016: -3.1226347 -0.6613412 -0.5701422 -0.0390231 0.0791347 :EIG00021: 0.0955000 0.0955000 0.1524642 0.1593026 0.1593026 :EIG00026: 0.2853488 0.2878262 0.3306030 0.3455694 0.3455694 :EIG00031: 0.3796577 0.4271928 0.5278265 0.5278265 0.5880415 :EIG00036: 0.7364412 0.7983321 0.8923476 0.8923476 0.9149747 :EIG00041: 1.2863543 1.3448207 1.3572729 1.3694945 1.3755291 :EIG00046: 1.3796451 1.3796451 1.4297658 1.4671772 1.4671772 :EIG00051: 1.5864246 1.5864246 1.6774001 1.7094315 1.8899911 :EIG00056: 1.9658001 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082651 0.146910 2.00000000 :BAN00023: 23 0.101160 0.159746 2.00000000 :BAN00024: 24 0.121910 0.179520 2.00000000 :BAN00025: 25 0.157496 0.241837 2.00000000 :BAN00026: 26 0.202964 0.289187 2.00000000 :BAN00027: 27 0.223893 0.300925 2.00000000 :BAN00028: 28 0.226052 0.330603 1.99904959 :BAN00029: 29 0.270016 0.359424 1.92629648 :BAN00030: 30 0.270016 0.359424 1.85904296 :BAN00031: 31 0.307394 0.454403 0.11886727 :BAN00032: 32 0.307660 0.455609 0.09674371 :BAN00033: 33 0.393934 0.527826 0.00000000 :BAN00034: 34 0.393934 0.527826 0.00000000 :BAN00035: 35 0.588041 0.851764 0.00000000 :BAN00036: 36 0.695195 0.862264 0.00000000 :BAN00037: 37 0.771465 0.970859 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83033 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049418 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1834 0.0345 2.1280 4.3100 0.0000 1.3826 1.2363 1.2381 2.3264 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1033 6.1273 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.542241 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643607 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7293 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: 0.1027 0.0780 2.1691 0.0995 0.0618 0.2134 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.469714 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166491363 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.548833216 = 26.1920736118 sum_i Sigma_oo(i)*n(i)/2= 81.9659746316 *n/2= 82.0268568315 :EORB -0.65825738794 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460204352 Ry :2S 001: 2S -59.384745341 Ry :2PP001: 2P* -51.086888528 Ry :2P 001: 2P -50.169472057 Ry :3S 001: 3S -6.055599972 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.480 0.000 0.000 -1423.480 :1S 002: 1S -918.028464585 Ry :2S 002: 2S -117.294138561 Ry :2PP002: 2P* -105.141736492 Ry :2P 002: 2P -102.072354617 Ry :3S 002: 3S -14.906869325 Ry :3PP002: 3P* -10.751566952 Ry :3P 002: 3P -10.320005956 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800212 0.000000 14883.075219 14888.875431 :RTO002: 2 54.279447 0.000000 39112.309483 39166.588930 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139086 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484845 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432097 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166947 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485018 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431509 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001343 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000499 :DIS : CHARGE DISTANCE ( 0.0001343 for atom 1 spin 1) 0.0000921 :BIG check (qbig,qrms,qtot) 0.448D-04 0.716D-04 0.921D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77564 DISTAN 0.477D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.241D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.234D+01 :INFO : Block 2 0.657D+00 :INFO : Block 3 0.141D+01 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 173 :INFO : Reduction 1.0125 Expected 0.0609 Next 0.0600 All 1.0122 :INFO : Bounds 0.499D-01 0.200D+00 0.167D+01 0.499D-01 :DIRM : MEMORY 8/8 RESCALE 3.643 RED 1.013 PRED 0.061 NEXT 0.060 :INFO : DMIXM and Projections 0.499D-01 0.600D-01 :DIRP : |BROYD|= 0.846D-05 |PRATT|= 0.438D-04 ANGLE= 109.5 DEGREES :DIRB : |BROYD|= 0.191D-04 |PRATT|= 0.233D-03 ANGLE= 138.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166940 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485016 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431514 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631253 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.067 0.000 0.000 367.067 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.067 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.067000000 partial forces ------- FeSe.scf0 -------- --------- :ITE197:197. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.49383 *10**21 V / m**2 V20 TOT/SRF= 0.42767 -0.05003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24692 0.00000 0.00000 -0.24692 0.00000 0.00000 0.00000 -0.24692 0.00000 0.00000 -0.24692 0.00000 0.00000 0.00000 0.49383 0.00000 0.00000 0.49383 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.45412 *10**21 V / m**2 V20 TOT/SRF= -3.85738 0.00928 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22706 0.00000 0.00000 2.22706 0.00000 0.00000 0.00000 2.22706 0.00000 0.00000 2.22706 0.00000 0.00000 0.00000 -4.45412 0.00000 0.00000 -4.45412 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.542 0.000 0.000 1790.542 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492828E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492828E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457174E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457174E-03 :DEN : DENSITY INTEGRALS = -6223.870991 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65651 0.65096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42484 -0.65651 -0.76833 v5,v5c,v5x 0.17181 0.65096 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67783 v5,v5c,v5x 0.07541 0.75323 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692870 -3.5692870 -3.5608116 -3.5608116 -3.5575364 :EIG00006: -3.5556553 -3.1244318 -3.1243714 -3.1239222 -3.1239013 :EIG00011: -3.1234162 -3.1234162 -3.1233687 -3.1233687 -3.1226778 :EIG00016: -3.1226345 -0.6613411 -0.5701421 -0.0390230 0.0791348 :EIG00021: 0.0955001 0.0955001 0.1524643 0.1593027 0.1593027 :EIG00026: 0.2853488 0.2878262 0.3306030 0.3455695 0.3455695 :EIG00031: 0.3796578 0.4271927 0.5278265 0.5278265 0.5880415 :EIG00036: 0.7364412 0.7983321 0.8923477 0.8923477 0.9149747 :EIG00041: 1.2863543 1.3448207 1.3572730 1.3694945 1.3755290 :EIG00046: 1.3796452 1.3796452 1.4297659 1.4671772 1.4671772 :EIG00051: 1.5864245 1.5864245 1.6773995 1.7094315 1.8899908 :EIG00056: 1.9658002 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082651 0.146910 2.00000000 :BAN00023: 23 0.101160 0.159747 2.00000000 :BAN00024: 24 0.121910 0.179520 2.00000000 :BAN00025: 25 0.157496 0.241837 2.00000000 :BAN00026: 26 0.202964 0.289187 2.00000000 :BAN00027: 27 0.223893 0.300925 2.00000000 :BAN00028: 28 0.226052 0.330603 1.99904954 :BAN00029: 29 0.270016 0.359424 1.92629651 :BAN00030: 30 0.270016 0.359424 1.85904287 :BAN00031: 31 0.307394 0.454403 0.11886735 :BAN00032: 32 0.307660 0.455609 0.09674372 :BAN00033: 33 0.393934 0.527826 0.00000000 :BAN00034: 34 0.393934 0.527826 0.00000000 :BAN00035: 35 0.588041 0.851764 0.00000000 :BAN00036: 36 0.695195 0.862264 0.00000000 :BAN00037: 37 0.771465 0.970859 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83033 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049420 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1834 0.0345 2.1280 4.3100 0.0000 1.3826 1.2363 1.2381 2.3264 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1033 6.1273 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.542239 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643607 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7293 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: 0.1027 0.0780 2.1691 0.0995 0.0618 0.2134 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.469676 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000005 :SUM : SUM OF EIGENVALUES = -103.166483934 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.548833216 = 26.1920736118 sum_i Sigma_oo(i)*n(i)/2= 81.9659746316 *n/2= 82.0268568315 :EORB -0.65825738794 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460204629 Ry :2S 001: 2S -59.384745560 Ry :2PP001: 2P* -51.086888760 Ry :2P 001: 2P -50.169472287 Ry :3S 001: 3S -6.055599969 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.478 0.000 0.000 -1423.478 :1S 002: 1S -918.028464617 Ry :2S 002: 2S -117.294138499 Ry :2PP002: 2P* -105.141736446 Ry :2P 002: 2P -102.072354569 Ry :3S 002: 3S -14.906869142 Ry :3PP002: 3P* -10.751566770 Ry :3P 002: 3P -10.320005773 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800211 0.000000 14883.075226 14888.875437 :RTO002: 2 54.279443 0.000000 39112.309488 39166.588931 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139097 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484863 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432098 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166940 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485016 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431514 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001354 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000496 :DIS : CHARGE DISTANCE ( 0.0001354 for atom 1 spin 1) 0.0000925 :BIG check (qbig,qrms,qtot) 0.451D-04 0.721D-04 0.925D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77565 DISTAN 0.478D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.242D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.233D+01 :INFO : Block 2 0.648D+00 :INFO : Block 3 0.152D+01 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 174 :INFO : Reduction 1.0032 Expected 0.0600 Next 0.0597 All 1.0040 :INFO : Bounds 0.497D-01 0.200D+00 0.167D+01 0.497D-01 :DIRM : MEMORY 8/8 RESCALE 3.662 RED 1.003 PRED 0.060 NEXT 0.060 :INFO : DMIXM and Projections 0.497D-01 0.597D-01 :DIRP : |BROYD|= 0.672D-05 |PRATT|= 0.440D-04 ANGLE= 133.7 DEGREES :DIRB : |BROYD|= 0.310D-04 |PRATT|= 0.233D-03 ANGLE= 141.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166897 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485023 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431529 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631251 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.064 0.000 0.000 367.064 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.064 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.064000000 partial forces ------- FeSe.scf0 -------- --------- :ITE198:198. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.49387 *10**21 V / m**2 V20 TOT/SRF= 0.42771 -0.05002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24694 0.00000 0.00000 -0.24694 0.00000 0.00000 0.00000 -0.24694 0.00000 0.00000 -0.24694 0.00000 0.00000 0.00000 0.49387 0.00000 0.00000 0.49387 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.45407 *10**21 V / m**2 V20 TOT/SRF= -3.85734 0.00928 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22703 0.00000 0.00000 2.22703 0.00000 0.00000 0.00000 2.22703 0.00000 0.00000 2.22703 0.00000 0.00000 0.00000 -4.45407 0.00000 0.00000 -4.45407 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.535 0.000 0.000 1790.535 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492809E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492809E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457174E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457174E-03 :DEN : DENSITY INTEGRALS = -6223.871037 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65651 0.65096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42484 -0.65651 -0.76833 v5,v5c,v5x 0.17181 0.65096 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67783 v5,v5c,v5x 0.07541 0.75323 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692862 -3.5692862 -3.5608109 -3.5608109 -3.5575359 :EIG00006: -3.5556548 -3.1244314 -3.1243709 -3.1239218 -3.1239009 :EIG00011: -3.1234158 -3.1234158 -3.1233682 -3.1233682 -3.1226773 :EIG00016: -3.1226341 -0.6613408 -0.5701418 -0.0390227 0.0791354 :EIG00021: 0.0955005 0.0955005 0.1524651 0.1593030 0.1593030 :EIG00026: 0.2853492 0.2878266 0.3306038 0.3455699 0.3455699 :EIG00031: 0.3796586 0.4271928 0.5278268 0.5278268 0.5880415 :EIG00036: 0.7364414 0.7983323 0.8923479 0.8923479 0.9149747 :EIG00041: 1.2863543 1.3448206 1.3572730 1.3694946 1.3755290 :EIG00046: 1.3796454 1.3796454 1.4297661 1.4671771 1.4671771 :EIG00051: 1.5864246 1.5864246 1.6773991 1.7094316 1.8899906 :EIG00056: 1.9658004 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082652 0.146910 2.00000000 :BAN00023: 23 0.101160 0.159747 2.00000000 :BAN00024: 24 0.121910 0.179520 2.00000000 :BAN00025: 25 0.157496 0.241838 2.00000000 :BAN00026: 26 0.202964 0.289187 2.00000000 :BAN00027: 27 0.223894 0.300925 2.00000000 :BAN00028: 28 0.226052 0.330604 1.99904817 :BAN00029: 29 0.270016 0.359425 1.92629704 :BAN00030: 30 0.270016 0.359425 1.85904277 :BAN00031: 31 0.307395 0.454404 0.11886794 :BAN00032: 32 0.307660 0.455609 0.09674407 :BAN00033: 33 0.393935 0.527827 0.00000000 :BAN00034: 34 0.393935 0.527827 0.00000000 :BAN00035: 35 0.588042 0.851764 0.00000000 :BAN00036: 36 0.695195 0.862264 0.00000000 :BAN00037: 37 0.771466 0.970859 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83033 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049415 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1834 0.0345 2.1280 4.3100 0.0000 1.3826 1.2363 1.2381 2.3264 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1033 6.1273 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.542150 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643607 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7293 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: 0.1027 0.0780 2.1691 0.0995 0.0618 0.2134 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.469731 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166457725 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.548833216 = 26.1920736118 sum_i Sigma_oo(i)*n(i)/2= 81.9659746316 *n/2= 82.0268568315 :EORB -0.65825738794 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460203744 Ry :2S 001: 2S -59.384744887 Ry :2PP001: 2P* -51.086888065 Ry :2P 001: 2P -50.169471595 Ry :3S 001: 3S -6.055599297 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.475 0.000 0.000 -1423.475 :1S 002: 1S -918.028465137 Ry :2S 002: 2S -117.294138718 Ry :2PP002: 2P* -105.141736724 Ry :2P 002: 2P -102.072354838 Ry :3S 002: 3S -14.906868703 Ry :3PP002: 3P* -10.751566336 Ry :3P 002: 3P -10.320005330 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800210 0.000000 14883.075215 14888.875425 :RTO002: 2 54.279429 0.000000 39112.309512 39166.588941 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139135 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484816 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432102 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166897 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485023 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431529 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001338 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000486 :DIS : CHARGE DISTANCE ( 0.0001338 for atom 1 spin 1) 0.0000912 :BIG check (qbig,qrms,qtot) 0.446D-04 0.712D-04 0.912D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77565 DISTAN 0.481D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.243D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.232D+01 :INFO : Block 2 0.638D+00 :INFO : Block 3 0.166D+01 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 175 :INFO : Reduction 1.0050 Expected 0.0597 Next 0.0597 All 1.0039 :INFO : Bounds 0.496D-01 0.200D+00 0.167D+01 0.496D-01 :DIRM : MEMORY 8/8 RESCALE 3.683 RED 1.005 PRED 0.060 NEXT 0.060 :INFO : DMIXM and Projections 0.496D-01 0.597D-01 :DIRP : |BROYD|= 0.155D-04 |PRATT|= 0.443D-04 ANGLE= 76.1 DEGREES :DIRB : |BROYD|= 0.270D-04 |PRATT|= 0.233D-03 ANGLE= 45.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166864 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485036 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431533 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631253 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.060 0.000 0.000 367.060 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.060 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.060000000 partial forces ------- FeSe.scf0 -------- --------- :ITE199:199. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.49391 *10**21 V / m**2 V20 TOT/SRF= 0.42774 -0.05002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24695 0.00000 0.00000 -0.24695 0.00000 0.00000 0.00000 -0.24695 0.00000 0.00000 -0.24695 0.00000 0.00000 0.00000 0.49391 0.00000 0.00000 0.49391 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.45380 *10**21 V / m**2 V20 TOT/SRF= -3.85710 0.00928 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22690 0.00000 0.00000 2.22690 0.00000 0.00000 0.00000 2.22690 0.00000 0.00000 2.22690 0.00000 0.00000 0.00000 -4.45380 0.00000 0.00000 -4.45380 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.523 0.000 0.000 1790.523 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492786E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492786E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457201E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457201E-03 :DEN : DENSITY INTEGRALS = -6223.871106 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65651 0.65096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42483 -0.65651 -0.76833 v5,v5c,v5x 0.17181 0.65096 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67783 v5,v5c,v5x 0.07541 0.75323 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692855 -3.5692855 -3.5608102 -3.5608102 -3.5575350 :EIG00006: -3.5556539 -3.1244309 -3.1243705 -3.1239214 -3.1239005 :EIG00011: -3.1234154 -3.1234154 -3.1233679 -3.1233679 -3.1226770 :EIG00016: -3.1226337 -0.6613407 -0.5701416 -0.0390227 0.0791356 :EIG00021: 0.0955009 0.0955009 0.1524656 0.1593032 0.1593032 :EIG00026: 0.2853499 0.2878271 0.3306044 0.3455705 0.3455705 :EIG00031: 0.3796592 0.4271929 0.5278272 0.5278272 0.5880418 :EIG00036: 0.7364419 0.7983324 0.8923479 0.8923479 0.9149748 :EIG00041: 1.2863543 1.3448205 1.3572730 1.3694945 1.3755289 :EIG00046: 1.3796455 1.3796455 1.4297661 1.4671772 1.4671772 :EIG00051: 1.5864246 1.5864246 1.6774002 1.7094318 1.8899914 :EIG00056: 1.9658004 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082652 0.146911 2.00000000 :BAN00023: 23 0.101161 0.159748 2.00000000 :BAN00024: 24 0.121911 0.179521 2.00000000 :BAN00025: 25 0.157497 0.241838 2.00000000 :BAN00026: 26 0.202965 0.289188 2.00000000 :BAN00027: 27 0.223894 0.300926 2.00000000 :BAN00028: 28 0.226053 0.330604 1.99904770 :BAN00029: 29 0.270017 0.359425 1.92629720 :BAN00030: 30 0.270017 0.359425 1.85904243 :BAN00031: 31 0.307396 0.454404 0.11886823 :BAN00032: 32 0.307661 0.455610 0.09674445 :BAN00033: 33 0.393936 0.527827 0.00000000 :BAN00034: 34 0.393936 0.527827 0.00000000 :BAN00035: 35 0.588042 0.851764 0.00000000 :BAN00036: 36 0.695195 0.862264 0.00000000 :BAN00037: 37 0.771466 0.970859 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83033 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049412 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1834 0.0345 2.1280 4.3100 0.0000 1.3826 1.2363 1.2381 2.3263 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1033 6.1273 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.542227 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643608 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7293 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: 0.1027 0.0780 2.1691 0.0995 0.0618 0.2134 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.469756 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166429615 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.548833216 = 26.1920736118 sum_i Sigma_oo(i)*n(i)/2= 81.9659746316 *n/2= 82.0268568315 :EORB -0.65825738794 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460202423 Ry :2S 001: 2S -59.384743793 Ry :2PP001: 2P* -51.086886940 Ry :2P 001: 2P -50.169470473 Ry :3S 001: 3S -6.055598490 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.466 0.000 0.000 -1423.466 :1S 002: 1S -918.028464701 Ry :2S 002: 2S -117.294138274 Ry :2PP002: 2P* -105.141736283 Ry :2P 002: 2P -102.072354396 Ry :3S 002: 3S -14.906868269 Ry :3PP002: 3P* -10.751565906 Ry :3P 002: 3P -10.320004902 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800209 0.000000 14883.075192 14888.875401 :RTO002: 2 54.279419 0.000000 39112.309512 39166.588931 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139176 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484785 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432112 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166864 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485036 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431533 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001323 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000494 :DIS : CHARGE DISTANCE ( 0.0001323 for atom 1 spin 1) 0.0000909 :BIG check (qbig,qrms,qtot) 0.441D-04 0.706D-04 0.909D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77564 DISTAN 0.479D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.242D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.264D+01 :INFO : Block 2 0.618D+00 :INFO : Block 3 0.206D+01 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 176 :INFO : Reduction 0.9950 Expected 0.0597 Next 0.4746 All 0.9943 :INFO : Bounds 0.498D-01 0.200D+00 0.211D+00 0.498D-01 :DIRM : MEMORY 8/8 RESCALE 4.287 RED 0.995 PRED 0.060 NEXT 0.475 :INFO : DMIXM and Projections 0.498D-01 0.475D+00 :DIRP : |BROYD|= 0.182D-02 |PRATT|= 0.517D-04 ANGLE= 67.3 DEGREES :DIRB : |BROYD|= 0.390D-02 |PRATT|= 0.235D-03 ANGLE= 34.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6165748 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485888 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431239 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631251 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.057 0.000 0.000 367.057 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.057 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.057000000 partial forces ------- FeSe.scf0 -------- --------- :ITE200:200. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31467E+00 :EFG001: EFG = 0.49213 *10**21 V / m**2 V20 TOT/SRF= 0.42620 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24607 0.00000 0.00000 -0.24607 0.00000 0.00000 0.00000 -0.24607 0.00000 0.00000 -0.24607 0.00000 0.00000 0.00000 0.49213 0.00000 0.00000 0.49213 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.43112 *10**21 V / m**2 V20 TOT/SRF= -3.83746 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21556 0.00000 0.00000 2.21556 0.00000 0.00000 0.00000 2.21556 0.00000 0.00000 2.21556 0.00000 0.00000 0.00000 -4.43112 0.00000 0.00000 -4.43112 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.892 0.000 0.000 1789.892 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491632E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491632E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460014E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460014E-03 :DEN : DENSITY INTEGRALS = -6223.874326 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65653 0.65096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42486 -0.65653 -0.76833 v5,v5c,v5x 0.17177 0.65096 -0.47919 :VZERY:v0,v0c,v0x -0.69291 0.00000 -0.69291 v5,v5c,v5x -0.69291 0.00000 -0.69291 :VZERX:v0,v0c,v0x 0.07537 0.75320 -0.67783 v5,v5c,v5x 0.07537 0.75320 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692644 -3.5692644 -3.5607887 -3.5607887 -3.5574648 :EIG00006: -3.5555835 -3.1244165 -3.1243561 -3.1239077 -3.1238868 :EIG00011: -3.1234091 -3.1234091 -3.1233616 -3.1233616 -3.1226727 :EIG00016: -3.1226294 -0.6613419 -0.5701405 -0.0390332 0.0791301 :EIG00021: 0.0955225 0.0955225 0.1524642 0.1593137 0.1593137 :EIG00026: 0.2853960 0.2878645 0.3306164 0.3456021 0.3456021 :EIG00031: 0.3796649 0.4271951 0.5278511 0.5278511 0.5880591 :EIG00036: 0.7364696 0.7983398 0.8923332 0.8923332 0.9149833 :EIG00041: 1.2863506 1.3448131 1.3572645 1.3694883 1.3755283 :EIG00046: 1.3796446 1.3796446 1.4297591 1.4671865 1.4671865 :EIG00051: 1.5864294 1.5864294 1.6775063 1.7094460 1.8900644 :EIG00056: 1.9657874 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082672 0.146917 2.00000000 :BAN00023: 23 0.101158 0.159748 2.00000000 :BAN00024: 24 0.121924 0.179535 2.00000000 :BAN00025: 25 0.157507 0.241851 2.00000000 :BAN00026: 26 0.202988 0.289235 2.00000000 :BAN00027: 27 0.223898 0.300961 2.00000000 :BAN00028: 28 0.226079 0.330616 1.99910733 :BAN00029: 29 0.270050 0.359454 1.92627149 :BAN00030: 30 0.270050 0.359454 1.85900679 :BAN00031: 31 0.307439 0.454419 0.11885506 :BAN00032: 32 0.307704 0.455625 0.09675934 :BAN00033: 33 0.393960 0.527851 0.00000000 :BAN00034: 34 0.393960 0.527851 0.00000000 :BAN00035: 35 0.588059 0.851766 0.00000000 :BAN00036: 36 0.695233 0.862275 0.00000000 :BAN00037: 37 0.771460 0.970858 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83035 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049249 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1832 0.0345 2.1280 4.3100 0.0000 1.3825 1.2365 1.2382 2.3261 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1034 6.1271 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.556636 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643668 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0436 0.0108 0.7443 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7293 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: 0.1027 0.0780 2.1692 0.0995 0.0618 0.2134 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.472807 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.165452761 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.548833216 = 26.1920736118 sum_i Sigma_oo(i)*n(i)/2= 81.9659746316 *n/2= 82.0268568315 :EORB -0.65825738794 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460129699 Ry :2S 001: 2S -59.384678100 Ry :2PP001: 2P* -51.086819773 Ry :2P 001: 2P -50.169403449 Ry :3S 001: 3S -6.055558827 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.902 0.000 0.000 -1422.902 :1S 002: 1S -918.028427554 Ry :2S 002: 2S -117.294109842 Ry :2PP002: 2P* -105.141706169 Ry :2P 002: 2P -102.072324503 Ry :3S 002: 3S -14.906858683 Ry :3PP002: 3P* -10.751556394 Ry :3P 002: 3P -10.319995739 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800267 0.000000 14883.074540 14888.874807 :RTO002: 2 54.279283 0.000000 39112.308661 39166.587944 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141245 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483155 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432707 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6165748 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485888 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431239 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001876 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001536 :DIS : CHARGE DISTANCE ( 0.0001876 for atom 1 spin 1) 0.0001706 :BIG check (qbig,qrms,qtot) 0.625D-04 0.121D-03 0.171D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77478 DISTAN 0.816D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.118D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.241D+01 :INFO : Block 2 0.635D+00 :INFO : Block 3 0.170D+01 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 177 :INFO : Reduction 1.2529 Expected 0.4746 Next 0.7789 All 0.5838 :INFO : Bounds 0.854D-01 0.200D+00 0.128D+00 0.854D-01 :DIRM : MEMORY 8/8 RESCALE 3.828 RED 1.253 PRED 0.475 NEXT 0.779 :INFO : DMIXM and Projections 0.854D-01 0.779D+00 :DIRP : |BROYD|= 0.488D-03 |PRATT|= 0.135D-03 ANGLE= 18.0 DEGREES :DIRB : |BROYD|= 0.677D-03 |PRATT|= 0.234D-03 ANGLE= 59.3 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167209 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485415 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430981 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631206 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.990 0.000 0.000 366.990 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.990 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.990000000 partial forces ------- FeSe.scf0 -------- --------- :ITE201:201. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31466E+00 :EFG001: EFG = 0.48840 *10**21 V / m**2 V20 TOT/SRF= 0.42297 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24420 0.00000 0.00000 -0.24420 0.00000 0.00000 0.00000 -0.24420 0.00000 0.00000 -0.24420 0.00000 0.00000 0.00000 0.48840 0.00000 0.00000 0.48840 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.43909 *10**21 V / m**2 V20 TOT/SRF= -3.84437 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21955 0.00000 0.00000 2.21955 0.00000 0.00000 0.00000 2.21955 0.00000 0.00000 2.21955 0.00000 0.00000 0.00000 -4.43909 0.00000 0.00000 -4.43909 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.377 0.000 0.000 1790.377 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492346E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492346E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459529E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459529E-03 :DEN : DENSITY INTEGRALS = -6223.871378 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65658 0.65098 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42489 -0.65658 -0.76832 v5,v5c,v5x 0.17180 0.65098 -0.47918 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07538 0.75321 -0.67783 v5,v5c,v5x 0.07538 0.75321 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693047 -3.5693047 -3.5608292 -3.5608292 -3.5574961 :EIG00006: -3.5556149 -3.1244336 -3.1243731 -3.1239246 -3.1239037 :EIG00011: -3.1234241 -3.1234241 -3.1233766 -3.1233766 -3.1226871 :EIG00016: -3.1226438 -0.6613495 -0.5701493 -0.0390386 0.0791099 :EIG00021: 0.0955039 0.0955039 0.1524311 0.1593017 0.1593017 :EIG00026: 0.2853714 0.2878441 0.3305787 0.3455781 0.3455781 :EIG00031: 0.3796259 0.4271900 0.5278349 0.5278349 0.5880498 :EIG00036: 0.7364484 0.7983352 0.8923289 0.8923289 0.9149840 :EIG00041: 1.2863504 1.3448184 1.3572652 1.3694884 1.3755294 :EIG00046: 1.3796363 1.3796363 1.4297592 1.4671859 1.4671859 :EIG00051: 1.5864271 1.5864271 1.6774772 1.7094392 1.8900403 :EIG00056: 1.9657825 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082655 0.146904 2.00000000 :BAN00023: 23 0.101141 0.159715 2.00000000 :BAN00024: 24 0.121905 0.179519 2.00000000 :BAN00025: 25 0.157495 0.241819 2.00000000 :BAN00026: 26 0.202962 0.289210 2.00000000 :BAN00027: 27 0.223873 0.300943 2.00000000 :BAN00028: 28 0.226056 0.330579 1.99916837 :BAN00029: 29 0.270022 0.359430 1.92624764 :BAN00030: 30 0.270022 0.359430 1.85901423 :BAN00031: 31 0.307408 0.454402 0.11882968 :BAN00032: 32 0.307673 0.455608 0.09674007 :BAN00033: 33 0.393930 0.527835 0.00000000 :BAN00034: 34 0.393930 0.527835 0.00000000 :BAN00035: 35 0.588050 0.851759 0.00000000 :BAN00036: 36 0.695218 0.862269 0.00000000 :BAN00037: 37 0.771457 0.970848 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83032 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048876 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1827 0.0345 2.1280 4.3101 0.0000 1.3834 1.2367 1.2378 2.3247 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3908 0.1033 6.1266 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.543476 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643723 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0437 0.0108 0.7443 1.4394 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0779 2.1692 0.0996 0.0618 0.2132 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.476011 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167347926 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5525023649 = 26.1918633278 sum_i Sigma_oo(i)*n(i)/2= 81.9657487456 *n/2= 82.0016175558 :EORB -0.654007927526 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460191111 Ry :2S 001: 2S -59.384728841 Ry :2PP001: 2P* -51.086871946 Ry :2P 001: 2P -50.169455490 Ry :3S 001: 3S -6.055597199 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.206 0.000 0.000 -1423.206 :1S 002: 1S -918.028437564 Ry :2S 002: 2S -117.294121790 Ry :2PP002: 2P* -105.141717700 Ry :2P 002: 2P -102.072336096 Ry :3S 002: 3S -14.906875020 Ry :3PP002: 3P* -10.751572593 Ry :3P 002: 3P -10.320011947 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800336 0.000000 14883.075431 14888.875766 :RTO002: 2 54.279321 0.000000 39112.308489 39166.587811 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6147606 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479425 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433256 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167209 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485415 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430981 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006831 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002147 :DIS : CHARGE DISTANCE ( 0.0006831 for atom 1 spin 1) 0.0004489 :BIG check (qbig,qrms,qtot) 0.228D-03 0.358D-03 0.449D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77507 DISTAN 0.745D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.414D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.244D+01 :INFO : Block 2 0.638D+00 :INFO : Block 3 0.164D+01 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 178 :INFO : Reduction 2.5684 Expected 0.7789 Next 0.3101 All 2.9121 :INFO : Bounds 0.427D-01 0.200D+00 0.322D+00 0.427D-01 :DIRM : MEMORY 8/8 RESCALE 3.864 RED 2.568 PRED 0.779 NEXT 0.310 :INFO : DMIXM and Projections 0.427D-01 0.310D+00 :DIRP : |BROYD|= 0.301D-03 |PRATT|= 0.621D-04 ANGLE= 134.7 DEGREES :DIRB : |BROYD|= 0.575D-03 |PRATT|= 0.341D-03 ANGLE= 107.7 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166136 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485681 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431251 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627617 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.171 0.000 0.000 367.171 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.171 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.171000000 partial forces ------- FeSe.scf0 -------- --------- :ITE202:202. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31467E+00 :EFG001: EFG = 0.49211 *10**21 V / m**2 V20 TOT/SRF= 0.42618 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24605 0.00000 0.00000 -0.24605 0.00000 0.00000 0.00000 -0.24605 0.00000 0.00000 -0.24605 0.00000 0.00000 0.00000 0.49211 0.00000 0.00000 0.49211 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.43494 *10**21 V / m**2 V20 TOT/SRF= -3.84077 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21747 0.00000 0.00000 2.21747 0.00000 0.00000 0.00000 2.21747 0.00000 0.00000 2.21747 0.00000 0.00000 0.00000 -4.43494 0.00000 0.00000 -4.43494 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.182 0.000 0.000 1790.182 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492035E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492035E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459646E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459646E-03 :DEN : DENSITY INTEGRALS = -6223.873142 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65654 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42487 -0.65654 -0.76832 v5,v5c,v5x 0.17178 0.65097 -0.47919 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07537 0.75320 -0.67783 v5,v5c,v5x 0.07537 0.75320 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692781 -3.5692781 -3.5608024 -3.5608024 -3.5574828 :EIG00006: -3.5556015 -3.1244218 -3.1243614 -3.1239129 -3.1238920 :EIG00011: -3.1234133 -3.1234133 -3.1233657 -3.1233657 -3.1226765 :EIG00016: -3.1226332 -0.6613431 -0.5701420 -0.0390340 0.0791244 :EIG00021: 0.0955144 0.0955144 0.1524541 0.1593094 0.1593094 :EIG00026: 0.2853828 0.2878539 0.3306041 0.3455910 0.3455910 :EIG00031: 0.3796530 0.4271948 0.5278447 0.5278447 0.5880554 :EIG00036: 0.7364615 0.7983368 0.8923330 0.8923330 0.9149820 :EIG00041: 1.2863515 1.3448149 1.3572655 1.3694890 1.3755286 :EIG00046: 1.3796411 1.3796411 1.4297593 1.4671863 1.4671863 :EIG00051: 1.5864294 1.5864294 1.6774924 1.7094426 1.8900540 :EIG00056: 1.9657869 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082664 0.146913 2.00000000 :BAN00023: 23 0.101153 0.159738 2.00000000 :BAN00024: 24 0.121917 0.179529 2.00000000 :BAN00025: 25 0.157503 0.241839 2.00000000 :BAN00026: 26 0.202977 0.289222 2.00000000 :BAN00027: 27 0.223890 0.300952 2.00000000 :BAN00028: 28 0.226068 0.330604 1.99911656 :BAN00029: 29 0.270037 0.359443 1.92626807 :BAN00030: 30 0.270037 0.359443 1.85901553 :BAN00031: 31 0.307424 0.454413 0.11884845 :BAN00032: 32 0.307690 0.455619 0.09675138 :BAN00033: 33 0.393948 0.527845 0.00000000 :BAN00034: 34 0.393948 0.527845 0.00000000 :BAN00035: 35 0.588055 0.851763 0.00000000 :BAN00036: 36 0.695226 0.862273 0.00000000 :BAN00037: 37 0.771459 0.970856 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83034 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048792 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1826 0.0345 2.1280 4.3101 0.0000 1.3834 1.2367 1.2378 2.3247 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3908 0.1033 6.1265 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.539815 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643744 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0437 0.0108 0.7443 1.4395 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7293 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: 0.1027 0.0780 2.1692 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.476789 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166537662 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5525023649 = 26.1918633278 sum_i Sigma_oo(i)*n(i)/2= 81.9657487456 *n/2= 82.0016175558 :EORB -0.654007927526 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460151061 Ry :2S 001: 2S -59.384697590 Ry :2PP001: 2P* -51.086839562 Ry :2P 001: 2P -50.169423210 Ry :3S 001: 3S -6.055574328 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.091 0.000 0.000 -1423.091 :1S 002: 1S -918.028438636 Ry :2S 002: 2S -117.294119558 Ry :2PP002: 2P* -105.141716189 Ry :2P 002: 2P -102.072334482 Ry :3S 002: 3S -14.906863463 Ry :3PP002: 3P* -10.751561130 Ry :3P 002: 3P -10.320000365 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800319 0.000000 14883.074727 14888.875046 :RTO002: 2 54.278987 0.000000 39112.308836 39166.587823 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6148859 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0478592 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433463 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166136 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485681 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431251 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007724 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002140 :DIS : CHARGE DISTANCE ( 0.0007724 for atom 1 spin 1) 0.0004932 :BIG check (qbig,qrms,qtot) 0.257D-03 0.401D-03 0.493D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77490 DISTAN 0.855D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.465D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.246D+01 :INFO : Block 2 0.640D+00 :INFO : Block 3 0.159D+01 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 179 :INFO : Reduction 1.1360 Expected 0.3101 Next 0.1675 All 1.1258 :INFO : Bounds 0.379D-01 0.200D+00 0.597D+00 0.379D-01 :DIRM : MEMORY 8/8 RESCALE 3.891 RED 1.136 PRED 0.310 NEXT 0.168 :INFO : DMIXM and Projections 0.379D-01 0.168D+00 :DIRP : |BROYD|= 0.110D-02 |PRATT|= 0.637D-04 ANGLE= 33.5 DEGREES :DIRB : |BROYD|= 0.172D-02 |PRATT|= 0.341D-03 ANGLE= 66.0 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169318 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484813 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430528 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627598 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.091 0.000 0.000 367.091 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.091 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.091000000 partial forces ------- FeSe.scf0 -------- --------- :ITE203:203. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31466E+00 :EFG001: EFG = 0.48128 *10**21 V / m**2 V20 TOT/SRF= 0.41680 -0.05021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24064 0.00000 0.00000 -0.24064 0.00000 0.00000 0.00000 -0.24064 0.00000 0.00000 -0.24064 0.00000 0.00000 0.00000 0.48128 0.00000 0.00000 0.48128 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.44988 *10**21 V / m**2 V20 TOT/SRF= -3.85371 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22494 0.00000 0.00000 2.22494 0.00000 0.00000 0.00000 2.22494 0.00000 0.00000 2.22494 0.00000 0.00000 0.00000 -4.44988 0.00000 0.00000 -4.44988 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.703 0.000 0.000 1790.703 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492964E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492964E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458956E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458956E-03 :DEN : DENSITY INTEGRALS = -6223.867930 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65662 0.65100 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65662 -0.76831 v5,v5c,v5x 0.17183 0.65100 -0.47917 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75323 -0.67783 v5,v5c,v5x 0.07540 0.75323 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693544 -3.5693544 -3.5608792 -3.5608792 -3.5575265 :EIG00006: -3.5556453 -3.1244561 -3.1243956 -3.1239468 -3.1239259 :EIG00011: -3.1234436 -3.1234436 -3.1233961 -3.1233961 -3.1227059 :EIG00016: -3.1226626 -0.6613602 -0.5701624 -0.0390448 0.0790858 :EIG00021: 0.0954836 0.0954836 0.1523913 0.1592872 0.1592872 :EIG00026: 0.2853471 0.2878232 0.3305326 0.3455524 0.3455524 :EIG00031: 0.3795773 0.4271802 0.5278147 0.5278147 0.5880374 :EIG00036: 0.7364212 0.7983324 0.8923243 0.8923243 0.9149870 :EIG00041: 1.2863487 1.3448258 1.3572665 1.3694884 1.3755310 :EIG00046: 1.3796292 1.3796292 1.4297609 1.4671833 1.4671833 :EIG00051: 1.5864218 1.5864218 1.6774321 1.7094316 1.8900034 :EIG00056: 1.9657769 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082637 0.146888 2.00000000 :BAN00023: 23 0.101119 0.159676 2.00000000 :BAN00024: 24 0.121882 0.179502 2.00000000 :BAN00025: 25 0.157481 0.241782 2.00000000 :BAN00026: 26 0.202933 0.289185 2.00000000 :BAN00027: 27 0.223844 0.300924 2.00000000 :BAN00028: 28 0.226032 0.330533 1.99925235 :BAN00029: 29 0.269991 0.359406 1.92621416 :BAN00030: 30 0.269991 0.359406 1.85901493 :BAN00031: 31 0.307375 0.454381 0.11879922 :BAN00032: 32 0.307640 0.455587 0.09671935 :BAN00033: 33 0.393895 0.527815 0.00000000 :BAN00034: 34 0.393895 0.527815 0.00000000 :BAN00035: 35 0.588037 0.851752 0.00000000 :BAN00036: 36 0.695198 0.862260 0.00000000 :BAN00037: 37 0.771453 0.970836 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83029 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049036 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1829 0.0345 2.1280 4.3101 0.0000 1.3834 1.2368 1.2379 2.3248 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0515 0.3908 0.1033 6.1268 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.548721 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643685 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0437 0.0108 0.7443 1.4394 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7294 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: 0.1027 0.0779 2.1692 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.474285 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168868286 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5525023649 = 26.1918633278 sum_i Sigma_oo(i)*n(i)/2= 81.9657487456 *n/2= 82.0016175558 :EORB -0.654007927526 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460271560 Ry :2S 001: 2S -59.384792407 Ry :2PP001: 2P* -51.086937773 Ry :2P 001: 2P -50.169521109 Ry :3S 001: 3S -6.055641932 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.429 0.000 0.000 -1423.429 :1S 002: 1S -918.028438545 Ry :2S 002: 2S -117.294127493 Ry :2PP002: 2P* -105.141722303 Ry :2P 002: 2P -102.072340860 Ry :3S 002: 3S -14.906896326 Ry :3PP002: 3P* -10.751593729 Ry :3P 002: 3P -10.320033281 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800341 0.000000 14883.076830 14888.877171 :RTO002: 2 54.279933 0.000000 39112.307940 39166.587873 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145170 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481027 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432873 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169318 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484813 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430528 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005010 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002139 :DIS : CHARGE DISTANCE ( 0.0005010 for atom 1 spin 1) 0.0003575 :BIG check (qbig,qrms,qtot) 0.167D-03 0.272D-03 0.357D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77554 DISTAN 0.483D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.308D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.250D+01 :INFO : Block 2 0.645D+00 :INFO : Block 3 0.151D+01 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 180 :INFO : Reduction 0.6157 Expected 0.1675 Next 0.2569 All 0.6590 :INFO : Bounds 0.575D-01 0.200D+00 0.389D+00 0.575D-01 :DIRM : MEMORY 8/8 RESCALE 3.927 RED 0.616 PRED 0.168 NEXT 0.257 :INFO : DMIXM and Projections 0.575D-01 0.257D+00 :DIRP : |BROYD|= 0.457D-04 |PRATT|= 0.552D-04 ANGLE= 45.4 DEGREES :DIRB : |BROYD|= 0.694D-04 |PRATT|= 0.341D-03 ANGLE= 62.2 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169242 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484807 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430572 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627656 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.274 0.000 0.000 367.274 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.274 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.274000000 partial forces ------- FeSe.scf0 -------- --------- :ITE204:204. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31466E+00 :EFG001: EFG = 0.48098 *10**21 V / m**2 V20 TOT/SRF= 0.41654 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24049 0.00000 0.00000 -0.24049 0.00000 0.00000 0.00000 -0.24049 0.00000 0.00000 -0.24049 0.00000 0.00000 0.00000 0.48098 0.00000 0.00000 0.48098 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.44977 *10**21 V / m**2 V20 TOT/SRF= -3.85361 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22488 0.00000 0.00000 2.22488 0.00000 0.00000 0.00000 2.22488 0.00000 0.00000 2.22488 0.00000 0.00000 0.00000 -4.44977 0.00000 0.00000 -4.44977 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.606 0.000 0.000 1790.606 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492899E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492899E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458975E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458975E-03 :DEN : DENSITY INTEGRALS = -6223.868199 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65662 0.65100 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65662 -0.76831 v5,v5c,v5x 0.17183 0.65100 -0.47917 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75323 -0.67783 v5,v5c,v5x 0.07540 0.75323 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693531 -3.5693531 -3.5608779 -3.5608779 -3.5575247 :EIG00006: -3.5556435 -3.1244529 -3.1243924 -3.1239437 -3.1239228 :EIG00011: -3.1234405 -3.1234405 -3.1233930 -3.1233930 -3.1227028 :EIG00016: -3.1226595 -0.6613588 -0.5701608 -0.0390439 0.0790872 :EIG00021: 0.0954851 0.0954851 0.1523928 0.1592885 0.1592885 :EIG00026: 0.2853485 0.2878243 0.3305340 0.3455538 0.3455538 :EIG00031: 0.3795787 0.4271803 0.5278158 0.5278158 0.5880379 :EIG00036: 0.7364219 0.7983332 0.8923250 0.8923250 0.9149876 :EIG00041: 1.2863488 1.3448257 1.3572674 1.3694889 1.3755308 :EIG00046: 1.3796303 1.3796303 1.4297620 1.4671832 1.4671832 :EIG00051: 1.5864218 1.5864218 1.6774297 1.7094321 1.8900024 :EIG00056: 1.9657775 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082638 0.146889 2.00000000 :BAN00023: 23 0.101120 0.159677 2.00000000 :BAN00024: 24 0.121884 0.179503 2.00000000 :BAN00025: 25 0.157482 0.241784 2.00000000 :BAN00026: 26 0.202934 0.289186 2.00000000 :BAN00027: 27 0.223846 0.300925 2.00000000 :BAN00028: 28 0.226034 0.330534 1.99925180 :BAN00029: 29 0.269992 0.359407 1.92621434 :BAN00030: 30 0.269992 0.359407 1.85901380 :BAN00031: 31 0.307376 0.454382 0.11880007 :BAN00032: 32 0.307642 0.455588 0.09671998 :BAN00033: 33 0.393897 0.527816 0.00000000 :BAN00034: 34 0.393897 0.527816 0.00000000 :BAN00035: 35 0.588038 0.851753 0.00000000 :BAN00036: 36 0.695198 0.862260 0.00000000 :BAN00037: 37 0.771453 0.970837 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83029 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049031 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1829 0.0345 2.1280 4.3101 0.0000 1.3834 1.2368 1.2379 2.3248 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0515 0.3908 0.1033 6.1268 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.548902 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643685 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0437 0.0108 0.7443 1.4394 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7294 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: 0.1027 0.0779 2.1692 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.474394 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168751148 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5525023649 = 26.1918633278 sum_i Sigma_oo(i)*n(i)/2= 81.9657487456 *n/2= 82.0016175558 :EORB -0.654007927526 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460269487 Ry :2S 001: 2S -59.384790854 Ry :2PP001: 2P* -51.086936167 Ry :2P 001: 2P -50.169519508 Ry :3S 001: 3S -6.055640462 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.377 0.000 0.000 -1423.377 :1S 002: 1S -918.028435745 Ry :2S 002: 2S -117.294124261 Ry :2PP002: 2P* -105.141719136 Ry :2P 002: 2P -102.072337684 Ry :3S 002: 3S -14.906893113 Ry :3PP002: 3P* -10.751590538 Ry :3P 002: 3P -10.320030103 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800335 0.000000 14883.076812 14888.877147 :RTO002: 2 54.279879 0.000000 39112.307947 39166.587826 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145268 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480974 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432876 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169242 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484807 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430572 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005026 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002116 :DIS : CHARGE DISTANCE ( 0.0005026 for atom 1 spin 1) 0.0003571 :BIG check (qbig,qrms,qtot) 0.168D-03 0.273D-03 0.357D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77556 DISTAN 0.466D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.308D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.254D+01 :INFO : Block 2 0.650D+00 :INFO : Block 3 0.145D+01 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 181 :INFO : Reduction 0.9818 Expected 0.2569 Next 0.2309 All 0.9991 :INFO : Bounds 0.576D-01 0.200D+00 0.433D+00 0.576D-01 :DIRM : MEMORY 8/8 RESCALE 3.970 RED 0.982 PRED 0.257 NEXT 0.231 :INFO : DMIXM and Projections 0.576D-01 0.231D+00 :DIRP : |BROYD|= 0.186D-03 |PRATT|= 0.537D-04 ANGLE= 45.5 DEGREES :DIRB : |BROYD|= 0.309D-03 |PRATT|= 0.342D-03 ANGLE= 64.2 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168679 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484790 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430871 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627655 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.229 0.000 0.000 367.229 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.229 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.229000000 partial forces ------- FeSe.scf0 -------- --------- :ITE205:205. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31467E+00 :EFG001: EFG = 0.47977 *10**21 V / m**2 V20 TOT/SRF= 0.41549 -0.05018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23988 0.00000 0.00000 -0.23988 0.00000 0.00000 0.00000 -0.23988 0.00000 0.00000 -0.23988 0.00000 0.00000 0.00000 0.47977 0.00000 0.00000 0.47977 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.44809 *10**21 V / m**2 V20 TOT/SRF= -3.85216 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22405 0.00000 0.00000 2.22405 0.00000 0.00000 0.00000 2.22405 0.00000 0.00000 2.22405 0.00000 0.00000 0.00000 -4.44809 0.00000 0.00000 -4.44809 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.119 0.000 0.000 1790.119 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492528E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492528E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459147E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459147E-03 :DEN : DENSITY INTEGRALS = -6223.869744 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65661 0.65098 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42492 -0.65661 -0.76831 v5,v5c,v5x 0.17182 0.65098 -0.47916 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75323 -0.67782 v5,v5c,v5x 0.07540 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693471 -3.5693471 -3.5608719 -3.5608719 -3.5575166 :EIG00006: -3.5556355 -3.1244327 -3.1243722 -3.1239234 -3.1239025 :EIG00011: -3.1234207 -3.1234207 -3.1233731 -3.1233731 -3.1226831 :EIG00016: -3.1226398 -0.6613499 -0.5701508 -0.0390391 0.0790941 :EIG00021: 0.0954929 0.0954929 0.1523996 0.1592961 0.1592961 :EIG00026: 0.2853545 0.2878293 0.3305405 0.3455600 0.3455600 :EIG00031: 0.3795847 0.4271816 0.5278220 0.5278220 0.5880414 :EIG00036: 0.7364255 0.7983366 0.8923286 0.8923286 0.9149900 :EIG00041: 1.2863496 1.3448251 1.3572719 1.3694919 1.3755295 :EIG00046: 1.3796351 1.3796351 1.4297677 1.4671838 1.4671838 :EIG00051: 1.5864226 1.5864226 1.6774211 1.7094351 1.8900001 :EIG00056: 1.9657798 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082645 0.146897 2.00000000 :BAN00023: 23 0.101127 0.159684 2.00000000 :BAN00024: 24 0.121892 0.179511 2.00000000 :BAN00025: 25 0.157489 0.241790 2.00000000 :BAN00026: 26 0.202941 0.289192 2.00000000 :BAN00027: 27 0.223853 0.300928 2.00000000 :BAN00028: 28 0.226040 0.330540 1.99924969 :BAN00029: 29 0.269999 0.359414 1.92621481 :BAN00030: 30 0.269999 0.359414 1.85900984 :BAN00031: 31 0.307384 0.454387 0.11880337 :BAN00032: 32 0.307649 0.455593 0.09672228 :BAN00033: 33 0.393903 0.527822 0.00000000 :BAN00034: 34 0.393903 0.527822 0.00000000 :BAN00035: 35 0.588041 0.851759 0.00000000 :BAN00036: 36 0.695198 0.862260 0.00000000 :BAN00037: 37 0.771454 0.970842 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83030 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049016 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1829 0.0345 2.1280 4.3101 0.0000 1.3834 1.2368 1.2379 2.3247 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3908 0.1033 6.1267 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.549644 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643675 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0437 0.0108 0.7443 1.4394 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1027 0.0779 2.1692 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.474874 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168080657 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5525023649 = 26.1918633278 sum_i Sigma_oo(i)*n(i)/2= 81.9657487456 *n/2= 82.0016175558 :EORB -0.654007927526 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460258961 Ry :2S 001: 2S -59.384783764 Ry :2PP001: 2P* -51.086928720 Ry :2P 001: 2P -50.169512092 Ry :3S 001: 3S -6.055633881 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.109 0.000 0.000 -1423.109 :1S 002: 1S -918.028419417 Ry :2S 002: 2S -117.294105243 Ry :2PP002: 2P* -105.141700571 Ry :2P 002: 2P -102.072319058 Ry :3S 002: 3S -14.906872512 Ry :3PP002: 3P* -10.751570066 Ry :3P 002: 3P -10.320009676 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800322 0.000000 14883.076631 14888.876953 :RTO002: 2 54.279522 0.000000 39112.308034 39166.587556 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145769 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480823 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432777 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168679 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484790 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430871 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005060 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001853 :DIS : CHARGE DISTANCE ( 0.0005060 for atom 1 spin 1) 0.0003457 :BIG check (qbig,qrms,qtot) 0.169D-03 0.269D-03 0.346D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77566 DISTAN 0.397D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.307D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.260D+01 :INFO : Block 2 0.654D+00 :INFO : Block 3 0.139D+01 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 182 :INFO : Reduction 0.9267 Expected 0.2309 Next 0.1755 All 0.9913 :INFO : Bounds 0.581D-01 0.200D+00 0.570D+00 0.581D-01 :DIRM : MEMORY 8/8 RESCALE 4.034 RED 0.927 PRED 0.231 NEXT 0.175 :INFO : DMIXM and Projections 0.581D-01 0.175D+00 :DIRP : |BROYD|= 0.213D-03 |PRATT|= 0.470D-04 ANGLE= 93.0 DEGREES :DIRB : |BROYD|= 0.528D-03 |PRATT|= 0.342D-03 ANGLE= 93.6 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167532 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484893 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431341 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627652 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.010 0.000 0.000 367.010 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.010 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.010000000 partial forces ------- FeSe.scf0 -------- --------- :ITE206:206. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31467E+00 :EFG001: EFG = 0.48087 *10**21 V / m**2 V20 TOT/SRF= 0.41644 -0.05018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24043 0.00000 0.00000 -0.24043 0.00000 0.00000 0.00000 -0.24043 0.00000 0.00000 -0.24043 0.00000 0.00000 0.00000 0.48087 0.00000 0.00000 0.48087 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 Se VCOUL-ZERO = 0.12968E+00 :EFG002: EFG = -4.44207 *10**21 V / m**2 V20 TOT/SRF= -3.84695 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22104 0.00000 0.00000 2.22104 0.00000 0.00000 0.00000 2.22104 0.00000 0.00000 2.22104 0.00000 0.00000 0.00000 -4.44207 0.00000 0.00000 -4.44207 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.825 0.000 0.000 1789.825 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492036E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492036E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459564E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459564E-03 :DEN : DENSITY INTEGRALS = -6223.871424 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65660 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42491 -0.65660 -0.76831 v5,v5c,v5x 0.17181 0.65097 -0.47916 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693408 -3.5693408 -3.5608655 -3.5608655 -3.5575130 :EIG00006: -3.5556318 -3.1244058 -3.1243453 -3.1238967 -3.1238758 :EIG00011: -3.1233955 -3.1233955 -3.1233480 -3.1233480 -3.1226585 :EIG00016: -3.1226152 -0.6613385 -0.5701372 -0.0390353 0.0790997 :EIG00021: 0.0954996 0.0954996 0.1524049 0.1593045 0.1593045 :EIG00026: 0.2853570 0.2878321 0.3305465 0.3455640 0.3455640 :EIG00031: 0.3795907 0.4271865 0.5278303 0.5278303 0.5880475 :EIG00036: 0.7364319 0.7983373 0.8923307 0.8923307 0.9149906 :EIG00041: 1.2863511 1.3448222 1.3572755 1.3694942 1.3755273 :EIG00046: 1.3796369 1.3796369 1.4297717 1.4671865 1.4671865 :EIG00051: 1.5864263 1.5864263 1.6774298 1.7094381 1.8900108 :EIG00056: 1.9657799 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082652 0.146905 2.00000000 :BAN00023: 23 0.101133 0.159689 2.00000000 :BAN00024: 24 0.121899 0.179520 2.00000000 :BAN00025: 25 0.157498 0.241795 2.00000000 :BAN00026: 26 0.202944 0.289195 2.00000000 :BAN00027: 27 0.223857 0.300931 2.00000000 :BAN00028: 28 0.226043 0.330546 1.99924160 :BAN00029: 29 0.270003 0.359419 1.92621725 :BAN00030: 30 0.270003 0.359419 1.85901290 :BAN00031: 31 0.307388 0.454393 0.11880549 :BAN00032: 32 0.307653 0.455599 0.09672277 :BAN00033: 33 0.393908 0.527830 0.00000000 :BAN00034: 34 0.393908 0.527830 0.00000000 :BAN00035: 35 0.588047 0.851764 0.00000000 :BAN00036: 36 0.695202 0.862263 0.00000000 :BAN00037: 37 0.771455 0.970847 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83030 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049028 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1829 0.0345 2.1280 4.3101 0.0000 1.3834 1.2368 1.2379 2.3248 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3908 0.1033 6.1268 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.548962 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643636 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0437 0.0108 0.7443 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7293 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: 0.1027 0.0779 2.1691 0.0996 0.0618 0.2132 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.475416 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167321496 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5525023649 = 26.1918633278 sum_i Sigma_oo(i)*n(i)/2= 81.9657487456 *n/2= 82.0016175558 :EORB -0.654007927526 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460245384 Ry :2S 001: 2S -59.384776433 Ry :2PP001: 2P* -51.086920679 Ry :2P 001: 2P -50.169504114 Ry :3S 001: 3S -6.055628351 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.926 0.000 0.000 -1422.926 :1S 002: 1S -918.028407631 Ry :2S 002: 2S -117.294089048 Ry :2PP002: 2P* -105.141685300 Ry :2P 002: 2P -102.072303658 Ry :3S 002: 3S -14.906846056 Ry :3PP002: 3P* -10.751543769 Ry :3P 002: 3P -10.319983279 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800375 0.000000 14883.076064 14888.876439 :RTO002: 2 54.278996 0.000000 39112.308397 39166.587393 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146289 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480948 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432392 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167532 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484893 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431341 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005100 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001194 :DIS : CHARGE DISTANCE ( 0.0005100 for atom 1 spin 1) 0.0003147 :BIG check (qbig,qrms,qtot) 0.170D-03 0.262D-03 0.315D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77557 DISTAN 0.399D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.309D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.265D+01 :INFO : Block 2 0.656D+00 :INFO : Block 3 0.137D+01 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 183 :INFO : Reduction 1.0066 Expected 0.1755 Next 0.1561 All 1.0078 :INFO : Bounds 0.576D-01 0.200D+00 0.641D+00 0.576D-01 :DIRM : MEMORY 8/8 RESCALE 4.102 RED 1.007 PRED 0.175 NEXT 0.156 :INFO : DMIXM and Projections 0.576D-01 0.156D+00 :DIRP : |BROYD|= 0.701D-04 |PRATT|= 0.477D-04 ANGLE= 96.5 DEGREES :DIRB : |BROYD|= 0.170D-03 |PRATT|= 0.342D-03 ANGLE= 94.3 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167234 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484930 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431453 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627652 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.899 0.000 0.000 366.899 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.899 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.899000000 partial forces ------- FeSe.scf0 -------- --------- :ITE207:207. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31467E+00 :EFG001: EFG = 0.48104 *10**21 V / m**2 V20 TOT/SRF= 0.41659 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24052 0.00000 0.00000 -0.24052 0.00000 0.00000 0.00000 -0.24052 0.00000 0.00000 -0.24052 0.00000 0.00000 0.00000 0.48104 0.00000 0.00000 0.48104 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 Se VCOUL-ZERO = 0.12968E+00 :EFG002: EFG = -4.43999 *10**21 V / m**2 V20 TOT/SRF= -3.84515 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22000 0.00000 0.00000 2.22000 0.00000 0.00000 0.00000 2.22000 0.00000 0.00000 2.22000 0.00000 0.00000 0.00000 -4.43999 0.00000 0.00000 -4.43999 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.819 0.000 0.000 1789.819 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491778E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491778E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459701E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459701E-03 :DEN : DENSITY INTEGRALS = -6223.871452 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65659 0.65096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42491 -0.65659 -0.76832 v5,v5c,v5x 0.17181 0.65096 -0.47916 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693409 -3.5693409 -3.5608657 -3.5608657 -3.5575135 :EIG00006: -3.5556323 -3.1244024 -3.1243419 -3.1238933 -3.1238724 :EIG00011: -3.1233927 -3.1233927 -3.1233452 -3.1233452 -3.1226559 :EIG00016: -3.1226126 -0.6613364 -0.5701345 -0.0390349 0.0791000 :EIG00021: 0.0955003 0.0955003 0.1524048 0.1593059 0.1593059 :EIG00026: 0.2853565 0.2878318 0.3305463 0.3455639 0.3455639 :EIG00031: 0.3795906 0.4271874 0.5278316 0.5278316 0.5880483 :EIG00036: 0.7364323 0.7983370 0.8923307 0.8923307 0.9149903 :EIG00041: 1.2863511 1.3448214 1.3572758 1.3694944 1.3755265 :EIG00046: 1.3796366 1.3796366 1.4297722 1.4671869 1.4671869 :EIG00051: 1.5864269 1.5864269 1.6774313 1.7094382 1.8900127 :EIG00056: 1.9657794 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082653 0.146906 2.00000000 :BAN00023: 23 0.101133 0.159689 2.00000000 :BAN00024: 24 0.121900 0.179522 2.00000000 :BAN00025: 25 0.157499 0.241795 2.00000000 :BAN00026: 26 0.202944 0.289194 2.00000000 :BAN00027: 27 0.223857 0.300931 2.00000000 :BAN00028: 28 0.226043 0.330546 1.99924168 :BAN00029: 29 0.270003 0.359419 1.92621701 :BAN00030: 30 0.270003 0.359419 1.85901392 :BAN00031: 31 0.307388 0.454393 0.11880513 :BAN00032: 32 0.307653 0.455600 0.09672226 :BAN00033: 33 0.393908 0.527832 0.00000000 :BAN00034: 34 0.393908 0.527832 0.00000000 :BAN00035: 35 0.588048 0.851765 0.00000000 :BAN00036: 36 0.695203 0.862263 0.00000000 :BAN00037: 37 0.771454 0.970847 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83030 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049037 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1829 0.0345 2.1280 4.3101 0.0000 1.3834 1.2368 1.2379 2.3248 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3908 0.1033 6.1268 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.548876 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643625 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0437 0.0108 0.7443 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7293 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: 0.1027 0.0779 2.1691 0.0996 0.0618 0.2132 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.475530 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167247188 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5525023649 = 26.1918633278 sum_i Sigma_oo(i)*n(i)/2= 81.9657487456 *n/2= 82.0016175558 :EORB -0.654007927526 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460245759 Ry :2S 001: 2S -59.384777859 Ry :2PP001: 2P* -51.086922020 Ry :2P 001: 2P -50.169505463 Ry :3S 001: 3S -6.055628650 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.917 0.000 0.000 -1422.917 :1S 002: 1S -918.028412696 Ry :2S 002: 2S -117.294092055 Ry :2PP002: 2P* -105.141688754 Ry :2P 002: 2P -102.072307050 Ry :3S 002: 3S -14.906842980 Ry :3PP002: 3P* -10.751540717 Ry :3P 002: 3P -10.319980131 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800390 0.000000 14883.075903 14888.876294 :RTO002: 2 54.278893 0.000000 39112.308604 39166.587497 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146336 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481036 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432281 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167234 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484930 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431453 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005055 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000980 :DIS : CHARGE DISTANCE ( 0.0005055 for atom 1 spin 1) 0.0003018 :BIG check (qbig,qrms,qtot) 0.169D-03 0.257D-03 0.302D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77554 DISTAN 0.401D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.307D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.270D+01 :INFO : Block 2 0.657D+00 :INFO : Block 3 0.135D+01 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 184 :INFO : Reduction 0.9981 Expected 0.1561 Next 0.1062 All 0.9925 :INFO : Bounds 0.581D-01 0.200D+00 0.941D+00 0.581D-01 :DIRM : MEMORY 8/8 RESCALE 4.172 RED 0.998 PRED 0.156 NEXT 0.106 :INFO : DMIXM and Projections 0.581D-01 0.106D+00 :DIRP : |BROYD|= 0.245D-03 |PRATT|= 0.491D-04 ANGLE= 48.9 DEGREES :DIRB : |BROYD|= 0.417D-03 |PRATT|= 0.342D-03 ANGLE= 59.0 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167070 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484947 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431518 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627654 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.902 0.000 0.000 366.902 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.902 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.902000000 partial forces ------- FeSe.scf0 -------- --------- :ITE208:208. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31467E+00 :EFG001: EFG = 0.47827 *10**21 V / m**2 V20 TOT/SRF= 0.41419 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23913 0.00000 0.00000 -0.23913 0.00000 0.00000 0.00000 -0.23913 0.00000 0.00000 -0.23913 0.00000 0.00000 0.00000 0.47827 0.00000 0.00000 0.47827 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 Se VCOUL-ZERO = 0.12968E+00 :EFG002: EFG = -4.43694 *10**21 V / m**2 V20 TOT/SRF= -3.84250 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21847 0.00000 0.00000 2.21847 0.00000 0.00000 0.00000 2.21847 0.00000 0.00000 2.21847 0.00000 0.00000 0.00000 -4.43694 0.00000 0.00000 -4.43694 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.794 0.000 0.000 1789.794 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490641E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490641E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459981E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459981E-03 :DEN : DENSITY INTEGRALS = -6223.870099 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65659 0.65096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42491 -0.65659 -0.76832 v5,v5c,v5x 0.17181 0.65096 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693474 -3.5693474 -3.5608723 -3.5608723 -3.5575128 :EIG00006: -3.5556317 -3.1244121 -3.1243516 -3.1239030 -3.1238821 :EIG00011: -3.1234031 -3.1234031 -3.1233556 -3.1233556 -3.1226666 :EIG00016: -3.1226233 -0.6613364 -0.5701349 -0.0390343 0.0790985 :EIG00021: 0.0955003 0.0955003 0.1524011 0.1593057 0.1593057 :EIG00026: 0.2853561 0.2878310 0.3305408 0.3455627 0.3455627 :EIG00031: 0.3795845 0.4271841 0.5278297 0.5278297 0.5880451 :EIG00036: 0.7364266 0.7983379 0.8923310 0.8923310 0.9149908 :EIG00041: 1.2863487 1.3448217 1.3572761 1.3694939 1.3755245 :EIG00046: 1.3796374 1.3796374 1.4297738 1.4671840 1.4671840 :EIG00051: 1.5864243 1.5864243 1.6774142 1.7094360 1.8900002 :EIG00056: 1.9657783 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082653 0.146905 2.00000000 :BAN00023: 23 0.101132 0.159686 2.00000000 :BAN00024: 24 0.121899 0.179522 2.00000000 :BAN00025: 25 0.157499 0.241792 2.00000000 :BAN00026: 26 0.202942 0.289194 2.00000000 :BAN00027: 27 0.223855 0.300930 2.00000000 :BAN00028: 28 0.226043 0.330541 1.99925813 :BAN00029: 29 0.270002 0.359418 1.92621022 :BAN00030: 30 0.270002 0.359418 1.85900823 :BAN00031: 31 0.307386 0.454391 0.11880218 :BAN00032: 32 0.307652 0.455597 0.09672125 :BAN00033: 33 0.393905 0.527830 0.00000000 :BAN00034: 34 0.393905 0.527830 0.00000000 :BAN00035: 35 0.588045 0.851765 0.00000000 :BAN00036: 36 0.695197 0.862259 0.00000000 :BAN00037: 37 0.771453 0.970846 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83030 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049042 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1829 0.0345 2.1280 4.3101 0.0000 1.3834 1.2369 1.2379 2.3247 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3908 0.1033 6.1268 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.551049 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643627 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0437 0.0108 0.7443 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7293 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: 0.1027 0.0779 2.1691 0.0996 0.0618 0.2132 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.475738 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167531501 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5525023649 = 26.1918633278 sum_i Sigma_oo(i)*n(i)/2= 81.9657487456 *n/2= 82.0016175558 :EORB -0.654007927526 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460261762 Ry :2S 001: 2S -59.384792031 Ry :2PP001: 2P* -51.086936635 Ry :2P 001: 2P -50.169520035 Ry :3S 001: 3S -6.055633313 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.909 0.000 0.000 -1422.909 :1S 002: 1S -918.028446612 Ry :2S 002: 2S -117.294119576 Ry :2PP002: 2P* -105.141717575 Ry :2P 002: 2P -102.072335693 Ry :3S 002: 3S -14.906853519 Ry :3PP002: 3P* -10.751551236 Ry :3P 002: 3P -10.319990343 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800355 0.000000 14883.075846 14888.876201 :RTO002: 2 54.278909 0.000000 39112.309197 39166.588106 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146203 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481088 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432296 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167070 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484947 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431518 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004781 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000791 :DIS : CHARGE DISTANCE ( 0.0004781 for atom 1 spin 1) 0.0002786 :BIG check (qbig,qrms,qtot) 0.159D-03 0.242D-03 0.279D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77562 DISTAN 0.335D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.286D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.275D+01 :INFO : Block 2 0.657D+00 :INFO : Block 3 0.135D+01 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 185 :INFO : Reduction 0.8848 Expected 0.1062 Next 0.1153 All 0.9303 :INFO : Bounds 0.624D-01 0.200D+00 0.867D+00 0.624D-01 :DIRM : MEMORY 8/8 RESCALE 4.262 RED 0.885 PRED 0.106 NEXT 0.115 :INFO : DMIXM and Projections 0.624D-01 0.115D+00 :DIRP : |BROYD|= 0.131D-04 |PRATT|= 0.450D-04 ANGLE= 74.9 DEGREES :DIRB : |BROYD|= 0.471D-04 |PRATT|= 0.342D-03 ANGLE= 72.7 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167078 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484951 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431510 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627656 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.885 0.000 0.000 366.885 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.885 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.885000000 partial forces ------- FeSe.scf0 -------- --------- :ITE209:209. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31467E+00 :EFG001: EFG = 0.47816 *10**21 V / m**2 V20 TOT/SRF= 0.41410 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23908 0.00000 0.00000 -0.23908 0.00000 0.00000 0.00000 -0.23908 0.00000 0.00000 -0.23908 0.00000 0.00000 0.00000 0.47816 0.00000 0.00000 0.47816 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 Se VCOUL-ZERO = 0.12968E+00 :EFG002: EFG = -4.43660 *10**21 V / m**2 V20 TOT/SRF= -3.84220 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21830 0.00000 0.00000 2.21830 0.00000 0.00000 0.00000 2.21830 0.00000 0.00000 2.21830 0.00000 0.00000 0.00000 -4.43660 0.00000 0.00000 -4.43660 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.808 0.000 0.000 1789.808 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490541E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490541E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460031E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460031E-03 :DEN : DENSITY INTEGRALS = -6223.870050 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65659 0.65096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42491 -0.65659 -0.76832 v5,v5c,v5x 0.17181 0.65096 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693484 -3.5693484 -3.5608732 -3.5608732 -3.5575130 :EIG00006: -3.5556318 -3.1244123 -3.1243519 -3.1239032 -3.1238823 :EIG00011: -3.1234035 -3.1234035 -3.1233559 -3.1233559 -3.1226669 :EIG00016: -3.1226237 -0.6613367 -0.5701352 -0.0390345 0.0790980 :EIG00021: 0.0955000 0.0955000 0.1524002 0.1593055 0.1593055 :EIG00026: 0.2853558 0.2878308 0.3305399 0.3455624 0.3455624 :EIG00031: 0.3795835 0.4271838 0.5278294 0.5278294 0.5880449 :EIG00036: 0.7364262 0.7983379 0.8923307 0.8923307 0.9149908 :EIG00041: 1.2863485 1.3448217 1.3572760 1.3694937 1.3755244 :EIG00046: 1.3796373 1.3796373 1.4297737 1.4671839 1.4671839 :EIG00051: 1.5864242 1.5864242 1.6774141 1.7094358 1.8900000 :EIG00056: 1.9657779 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082652 0.146905 2.00000000 :BAN00023: 23 0.101131 0.159685 2.00000000 :BAN00024: 24 0.121899 0.179521 2.00000000 :BAN00025: 25 0.157499 0.241791 2.00000000 :BAN00026: 26 0.202942 0.289194 2.00000000 :BAN00027: 27 0.223855 0.300929 2.00000000 :BAN00028: 28 0.226042 0.330540 1.99926011 :BAN00029: 29 0.270001 0.359417 1.92620933 :BAN00030: 30 0.270001 0.359417 1.85900810 :BAN00031: 31 0.307386 0.454391 0.11880151 :BAN00032: 32 0.307651 0.455597 0.09672096 :BAN00033: 33 0.393904 0.527829 0.00000000 :BAN00034: 34 0.393904 0.527829 0.00000000 :BAN00035: 35 0.588045 0.851765 0.00000000 :BAN00036: 36 0.695197 0.862259 0.00000000 :BAN00037: 37 0.771453 0.970846 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83030 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049044 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1829 0.0345 2.1280 4.3101 0.0000 1.3834 1.2369 1.2379 2.3247 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3908 0.1033 6.1268 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.551280 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643626 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0437 0.0108 0.7443 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7293 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: 0.1027 0.0779 2.1691 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.475743 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167555897 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5525023649 = 26.1918633278 sum_i Sigma_oo(i)*n(i)/2= 81.9657487456 *n/2= 82.0016175558 :EORB -0.654007927526 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460262454 Ry :2S 001: 2S -59.384792919 Ry :2PP001: 2P* -51.086937503 Ry :2P 001: 2P -50.169520905 Ry :3S 001: 3S -6.055634011 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.916 0.000 0.000 -1422.916 :1S 002: 1S -918.028446574 Ry :2S 002: 2S -117.294119624 Ry :2PP002: 2P* -105.141717604 Ry :2P 002: 2P -102.072335725 Ry :3S 002: 3S -14.906853804 Ry :3PP002: 3P* -10.751551521 Ry :3P 002: 3P -10.319990632 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800355 0.000000 14883.075840 14888.876196 :RTO002: 2 54.278917 0.000000 39112.309191 39166.588107 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146174 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481108 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432290 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167078 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484951 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431510 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004752 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000793 :DIS : CHARGE DISTANCE ( 0.0004752 for atom 1 spin 1) 0.0002773 :BIG check (qbig,qrms,qtot) 0.158D-03 0.241D-03 0.277D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77562 DISTAN 0.333D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.284D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.324D+01 :INFO : Block 2 0.640D+00 :INFO : Block 3 0.147D+01 :INFO : Dynamic rescale 0.511D+01 :INFO : Number of Memory Steps 8 Skipping 186 :INFO : Reduction 0.9944 Expected 0.1153 Next 0.3118 All 0.9937 :INFO : Bounds 0.628D-01 0.200D+00 0.321D+00 0.628D-01 :DIRM : MEMORY 8/8 RESCALE 5.112 RED 0.994 PRED 0.115 NEXT 0.312 :INFO : DMIXM and Projections 0.628D-01 0.312D+00 :DIRP : |BROYD|= 0.120D-02 |PRATT|= 0.540D-04 ANGLE= 54.7 DEGREES :DIRB : |BROYD|= 0.239D-02 |PRATT|= 0.343D-03 ANGLE= 52.7 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169617 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484391 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430800 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627656 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.892 0.000 0.000 366.892 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.892 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.892000000 partial forces ------- FeSe.scf0 -------- --------- :ITE210:210. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31467E+00 :EFG001: EFG = 0.47167 *10**21 V / m**2 V20 TOT/SRF= 0.40848 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23584 0.00000 0.00000 -0.23584 0.00000 0.00000 0.00000 -0.23584 0.00000 0.00000 -0.23584 0.00000 0.00000 0.00000 0.47167 0.00000 0.00000 0.47167 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.43730 *10**21 V / m**2 V20 TOT/SRF= -3.84282 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21865 0.00000 0.00000 2.21865 0.00000 0.00000 0.00000 2.21865 0.00000 0.00000 2.21865 0.00000 0.00000 0.00000 -4.43730 0.00000 0.00000 -4.43730 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.381 0.000 0.000 1791.381 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486441E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486441E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460766E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460766E-03 :DEN : DENSITY INTEGRALS = -6223.862845 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65662 0.65099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42496 -0.65662 -0.76834 v5,v5c,v5x 0.17186 0.65099 -0.47913 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07542 0.75324 -0.67782 v5,v5c,v5x 0.07542 0.75324 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694437 -3.5694437 -3.5609692 -3.5609692 -3.5575855 :EIG00006: -3.5557045 -3.1244547 -3.1243943 -3.1239455 -3.1239246 :EIG00011: -3.1234452 -3.1234452 -3.1233976 -3.1233976 -3.1227086 :EIG00016: -3.1226653 -0.6613605 -0.5701628 -0.0390485 0.0790534 :EIG00021: 0.0954547 0.0954547 0.1523254 0.1592733 0.1592733 :EIG00026: 0.2852977 0.2877812 0.3304540 0.3455047 0.3455047 :EIG00031: 0.3794925 0.4271649 0.5277856 0.5277856 0.5880189 :EIG00036: 0.7363735 0.7983231 0.8923194 0.8923194 0.9149831 :EIG00041: 1.2863382 1.3448270 1.3572708 1.3694843 1.3755215 :EIG00046: 1.3796203 1.3796203 1.4297674 1.4671722 1.4671722 :EIG00051: 1.5864115 1.5864115 1.6773446 1.7094138 1.8899415 :EIG00056: 1.9657584 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082611 0.146871 2.00000000 :BAN00023: 23 0.101090 0.159611 2.00000000 :BAN00024: 24 0.121852 0.179483 2.00000000 :BAN00025: 25 0.157466 0.241718 2.00000000 :BAN00026: 26 0.202882 0.289134 2.00000000 :BAN00027: 27 0.223798 0.300885 2.00000000 :BAN00028: 28 0.225991 0.330454 1.99937485 :BAN00029: 29 0.269936 0.359362 1.92615833 :BAN00030: 30 0.269936 0.359362 1.85902891 :BAN00031: 31 0.307314 0.454346 0.11875467 :BAN00032: 32 0.307579 0.455553 0.09668324 :BAN00033: 33 0.393834 0.527786 0.00000000 :BAN00034: 34 0.393834 0.527786 0.00000000 :BAN00035: 35 0.588019 0.851743 0.00000000 :BAN00036: 36 0.695156 0.862239 0.00000000 :BAN00037: 37 0.771440 0.970821 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83023 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049363 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1832 0.0345 2.1280 4.3101 0.0000 1.3834 1.2370 1.2380 2.3249 0.0000 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: 0.0621 -0.6221 6.0473 -3.5327 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0515 0.3908 0.1033 6.1271 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.557124 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643536 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1028 0.0779 2.1690 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.472961 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170692745 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5525023649 = 26.1918633278 sum_i Sigma_oo(i)*n(i)/2= 81.9657487456 *n/2= 82.0016175558 :EORB -0.654007927526 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460388773 Ry :2S 001: 2S -59.384918110 Ry :2PP001: 2P* -51.087063450 Ry :2P 001: 2P -50.169646769 Ry :3S 001: 3S -6.055725412 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.844 0.000 0.000 -1423.844 :1S 002: 1S -918.028471848 Ry :2S 002: 2S -117.294149640 Ry :2PP002: 2P* -105.141746580 Ry :2P 002: 2P -102.072364852 Ry :3S 002: 3S -14.906896896 Ry :3PP002: 3P* -10.751594387 Ry :3P 002: 3P -10.320033622 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800360 0.000000 14883.076742 14888.877101 :RTO002: 2 54.279908 0.000000 39112.308932 39166.588841 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141602 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484302 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431382 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169617 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484391 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430800 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001226 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000515 :DIS : CHARGE DISTANCE ( 0.0001226 for atom 1 spin 1) 0.0000871 :BIG check (qbig,qrms,qtot) 0.409D-04 0.665D-04 0.871D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77592 DISTAN 0.310D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.726D-03 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.299D+01 :INFO : Block 2 0.646D+00 :INFO : Block 3 0.143D+01 :INFO : Dynamic rescale 0.469D+01 :INFO : Number of Memory Steps 8 Skipping 187 :INFO : Reduction 0.6834 Expected 0.3118 Next 0.7689 All 0.2866 :INFO : Bounds 0.126D+00 0.200D+00 0.130D+00 0.126D+00 :DIRM : MEMORY 8/8 RESCALE 4.687 RED 0.683 PRED 0.312 NEXT 0.769 :INFO : DMIXM and Projections 0.126D+00 0.769D+00 :DIRP : |BROYD|= 0.558D-03 |PRATT|= 0.923D-04 ANGLE= 46.5 DEGREES :DIRB : |BROYD|= 0.862D-03 |PRATT|= 0.196D-03 ANGLE= 39.2 DEGREES MSEC1 MIXING SCHEME WITH 0.126 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168861 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484604 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430966 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627728 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.537 0.000 0.000 367.537 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.537 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.537000000 partial forces ------- FeSe.scf0 -------- --------- :ITE211:211. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.47619 *10**21 V / m**2 V20 TOT/SRF= 0.41239 -0.05009 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23809 0.00000 0.00000 -0.23809 0.00000 0.00000 0.00000 -0.23809 0.00000 0.00000 -0.23809 0.00000 0.00000 0.00000 0.47619 0.00000 0.00000 0.47619 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.43100 *10**21 V / m**2 V20 TOT/SRF= -3.83736 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21550 0.00000 0.00000 2.21550 0.00000 0.00000 0.00000 2.21550 0.00000 0.00000 2.21550 0.00000 0.00000 0.00000 -4.43100 0.00000 0.00000 -4.43100 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.363 0.000 0.000 1791.363 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484427E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484427E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461376E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461376E-03 :DEN : DENSITY INTEGRALS = -6223.863965 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65658 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65658 -0.76835 v5,v5c,v5x 0.17185 0.65097 -0.47913 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67782 v5,v5c,v5x 0.07541 0.75324 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694370 -3.5694370 -3.5609625 -3.5609625 -3.5575908 :EIG00006: -3.5557097 -3.1244418 -3.1243814 -3.1239326 -3.1239117 :EIG00011: -3.1234337 -3.1234337 -3.1233862 -3.1233862 -3.1226975 :EIG00016: -3.1226542 -0.6613566 -0.5701582 -0.0390463 0.0790606 :EIG00021: 0.0954558 0.0954558 0.1523340 0.1592754 0.1592754 :EIG00026: 0.2852946 0.2877784 0.3304627 0.3455039 0.3455039 :EIG00031: 0.3795011 0.4271662 0.5277860 0.5277860 0.5880228 :EIG00036: 0.7363797 0.7983196 0.8923214 0.8923214 0.9149770 :EIG00041: 1.2863355 1.3448209 1.3572696 1.3694808 1.3755195 :EIG00046: 1.3796235 1.3796235 1.4297654 1.4671699 1.4671699 :EIG00051: 1.5864109 1.5864109 1.6773585 1.7094139 1.8899544 :EIG00056: 1.9657562 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082612 0.146874 2.00000000 :BAN00023: 23 0.101095 0.159619 2.00000000 :BAN00024: 24 0.121855 0.179485 2.00000000 :BAN00025: 25 0.157469 0.241724 2.00000000 :BAN00026: 26 0.202884 0.289131 2.00000000 :BAN00027: 27 0.223804 0.300883 2.00000000 :BAN00028: 28 0.225992 0.330463 1.99934253 :BAN00029: 29 0.269938 0.359362 1.92616989 :BAN00030: 30 0.269938 0.359362 1.85903708 :BAN00031: 31 0.307313 0.454347 0.11876509 :BAN00032: 32 0.307578 0.455554 0.09668541 :BAN00033: 33 0.393837 0.527786 0.00000000 :BAN00034: 34 0.393837 0.527786 0.00000000 :BAN00035: 35 0.588023 0.851744 0.00000000 :BAN00036: 36 0.695158 0.862239 0.00000000 :BAN00037: 37 0.771439 0.970824 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83023 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42125 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049745 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1837 0.0345 2.1280 4.3100 0.0000 1.3833 1.2357 1.2386 2.3261 0.0000 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: 0.0621 -0.6221 6.0473 -3.5327 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1032 6.1276 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.529436 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643510 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7443 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7292 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: 0.1028 0.0780 2.1690 0.0995 0.0617 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.497628 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169796744 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5513245128 = 26.1922956231 sum_i Sigma_oo(i)*n(i)/2= 81.9681034159 *n/2= 81.9924918837 :EORB -0.652839619438 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460354182 Ry :2S 001: 2S -59.384906790 Ry :2PP001: 2P* -51.087049298 Ry :2P 001: 2P -50.169632868 Ry :3S 001: 3S -6.055723144 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.832 0.000 0.000 -1423.832 :1S 002: 1S -918.028461644 Ry :2S 002: 2S -117.294138420 Ry :2PP002: 2P* -105.141735567 Ry :2P 002: 2P -102.072353807 Ry :3S 002: 3S -14.906884359 Ry :3PP002: 3P* -10.751581967 Ry :3P 002: 3P -10.320021238 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800215 0.000000 14883.075828 14888.876043 :RTO002: 2 54.280415 0.000000 39112.309101 39166.589516 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6134473 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0488123 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431126 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168861 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484604 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430966 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005513 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000379 :DIS : CHARGE DISTANCE ( 0.0005513 for atom 1 spin 1) 0.0002946 :BIG check (qbig,qrms,qtot) 0.184D-03 0.276D-03 0.295D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77565 DISTAN 0.585D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.376D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.301D+01 :INFO : Block 2 0.643D+00 :INFO : Block 3 0.146D+01 :INFO : Dynamic rescale 0.473D+01 :INFO : Number of Memory Steps 8 Skipping 188 :INFO : Reduction 3.8938 Expected 0.7689 Next 0.1834 All 4.6444 :INFO : Bounds 0.628D-01 0.200D+00 0.545D+00 0.628D-01 :DIRM : MEMORY 8/8 RESCALE 4.731 RED 3.894 PRED 0.769 NEXT 0.183 :INFO : DMIXM and Projections 0.628D-01 0.183D+00 :DIRP : |BROYD|= 0.442D-03 |PRATT|= 0.878D-04 ANGLE= 46.5 DEGREES :DIRB : |BROYD|= 0.905D-03 |PRATT|= 0.457D-03 ANGLE= 52.9 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168982 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484513 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430996 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626006 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.531 0.000 0.000 367.531 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.531 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.531000000 partial forces ------- FeSe.scf0 -------- --------- :ITE212:212. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31467E+00 :EFG001: EFG = 0.47367 *10**21 V / m**2 V20 TOT/SRF= 0.41021 -0.05012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23683 0.00000 0.00000 -0.23683 0.00000 0.00000 0.00000 -0.23683 0.00000 0.00000 -0.23683 0.00000 0.00000 0.00000 0.47367 0.00000 0.00000 0.47367 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.43718 *10**21 V / m**2 V20 TOT/SRF= -3.84271 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21859 0.00000 0.00000 2.21859 0.00000 0.00000 0.00000 2.21859 0.00000 0.00000 2.21859 0.00000 0.00000 0.00000 -4.43718 0.00000 0.00000 -4.43718 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.957 0.000 0.000 1790.957 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486996E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486996E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460668E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460668E-03 :DEN : DENSITY INTEGRALS = -6223.864805 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65661 0.65098 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42494 -0.65661 -0.76834 v5,v5c,v5x 0.17185 0.65098 -0.47913 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07542 0.75324 -0.67782 v5,v5c,v5x 0.07542 0.75324 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694236 -3.5694236 -3.5609490 -3.5609490 -3.5575714 :EIG00006: -3.5556903 -3.1244407 -3.1243802 -3.1239315 -3.1239106 :EIG00011: -3.1234313 -3.1234313 -3.1233837 -3.1233837 -3.1226946 :EIG00016: -3.1226514 -0.6613536 -0.5701549 -0.0390447 0.0790642 :EIG00021: 0.0954647 0.0954647 0.1523421 0.1592810 0.1592810 :EIG00026: 0.2853092 0.2877910 0.3304727 0.3455164 0.3455164 :EIG00031: 0.3795121 0.4271693 0.5277950 0.5277950 0.5880261 :EIG00036: 0.7363862 0.7983257 0.8923225 0.8923225 0.9149839 :EIG00041: 1.2863401 1.3448244 1.3572723 1.3694857 1.3755220 :EIG00046: 1.3796252 1.3796252 1.4297689 1.4671745 1.4671745 :EIG00051: 1.5864142 1.5864142 1.6773629 1.7094192 1.8899577 :EIG00056: 1.9657619 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082620 0.146879 2.00000000 :BAN00023: 23 0.101100 0.159627 2.00000000 :BAN00024: 24 0.121863 0.179492 2.00000000 :BAN00025: 25 0.157474 0.241734 2.00000000 :BAN00026: 26 0.202895 0.289146 2.00000000 :BAN00027: 27 0.223811 0.300894 2.00000000 :BAN00028: 28 0.226002 0.330473 1.99934803 :BAN00029: 29 0.269950 0.359373 1.92616975 :BAN00030: 30 0.269950 0.359373 1.85902549 :BAN00031: 31 0.307328 0.454355 0.11876575 :BAN00032: 32 0.307594 0.455562 0.09669097 :BAN00033: 33 0.393849 0.527795 0.00000000 :BAN00034: 34 0.393849 0.527795 0.00000000 :BAN00035: 35 0.588026 0.851749 0.00000000 :BAN00036: 36 0.695165 0.862243 0.00000000 :BAN00037: 37 0.771442 0.970827 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83024 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049691 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1837 0.0345 2.1280 4.3100 0.0000 1.3833 1.2357 1.2386 2.3260 0.0000 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: 0.0621 -0.6221 6.0473 -3.5327 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1032 6.1275 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.531338 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643532 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7443 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1028 0.0780 2.1691 0.0995 0.0617 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.497851 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169366170 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5513245128 = 26.1922956231 sum_i Sigma_oo(i)*n(i)/2= 81.9681034159 *n/2= 81.9924918837 :EORB -0.652839619438 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460351414 Ry :2S 001: 2S -59.384888273 Ry :2PP001: 2P* -51.087032538 Ry :2P 001: 2P -50.169615956 Ry :3S 001: 3S -6.055706695 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.599 0.000 0.000 -1423.599 :1S 002: 1S -918.028459814 Ry :2S 002: 2S -117.294136667 Ry :2PP002: 2P* -105.141733793 Ry :2P 002: 2P -102.072352037 Ry :3S 002: 3S -14.906882492 Ry :3PP002: 3P* -10.751580067 Ry :3P 002: 3P -10.320019318 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800232 0.000000 14883.076371 14888.876603 :RTO002: 2 54.280403 0.000000 39112.308968 39166.589370 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6135119 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0487576 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431349 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168982 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484513 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430996 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004541 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000468 :DIS : CHARGE DISTANCE ( 0.0004541 for atom 1 spin 1) 0.0002504 :BIG check (qbig,qrms,qtot) 0.151D-03 0.228D-03 0.250D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77581 DISTAN 0.468D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.318D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.299D+01 :INFO : Block 2 0.637D+00 :INFO : Block 3 0.154D+01 :INFO : Dynamic rescale 0.475D+01 :INFO : Number of Memory Steps 8 Skipping 189 :INFO : Reduction 0.8236 Expected 0.1834 Next 0.1841 All 0.8449 :INFO : Bounds 0.743D-01 0.200D+00 0.543D+00 0.743D-01 :DIRM : MEMORY 8/8 RESCALE 4.746 RED 0.824 PRED 0.183 NEXT 0.184 :INFO : DMIXM and Projections 0.743D-01 0.184D+00 :DIRP : |BROYD|= 0.509D-03 |PRATT|= 0.834D-04 ANGLE= 115.8 DEGREES :DIRB : |BROYD|= 0.100D-02 |PRATT|= 0.457D-03 ANGLE= 123.1 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168797 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484623 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430979 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.625996 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.358 0.000 0.000 367.358 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.358 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.358000000 partial forces ------- FeSe.scf0 -------- --------- :ITE213:213. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.47703 *10**21 V / m**2 V20 TOT/SRF= 0.41312 -0.05008 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23851 0.00000 0.00000 -0.23851 0.00000 0.00000 0.00000 -0.23851 0.00000 0.00000 -0.23851 0.00000 0.00000 0.00000 0.47703 0.00000 0.00000 0.47703 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.42976 *10**21 V / m**2 V20 TOT/SRF= -3.83629 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21488 0.00000 0.00000 2.21488 0.00000 0.00000 0.00000 2.21488 0.00000 0.00000 2.21488 0.00000 0.00000 0.00000 -4.42976 0.00000 0.00000 -4.42976 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.341 0.000 0.000 1791.341 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484177E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484177E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461477E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461477E-03 :DEN : DENSITY INTEGRALS = -6223.863993 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65658 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65658 -0.76836 v5,v5c,v5x 0.17184 0.65097 -0.47913 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67783 v5,v5c,v5x 0.07541 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694375 -3.5694375 -3.5609630 -3.5609630 -3.5575938 :EIG00006: -3.5557128 -3.1244404 -3.1243799 -3.1239311 -3.1239102 :EIG00011: -3.1234326 -3.1234326 -3.1233850 -3.1233850 -3.1226964 :EIG00016: -3.1226531 -0.6613562 -0.5701577 -0.0390464 0.0790610 :EIG00021: 0.0954552 0.0954552 0.1523343 0.1592753 0.1592753 :EIG00026: 0.2852926 0.2877765 0.3304629 0.3455026 0.3455026 :EIG00031: 0.3795011 0.4271661 0.5277853 0.5277853 0.5880234 :EIG00036: 0.7363803 0.7983185 0.8923215 0.8923215 0.9149760 :EIG00041: 1.2863347 1.3448199 1.3572692 1.3694801 1.3755192 :EIG00046: 1.3796238 1.3796238 1.4297651 1.4671695 1.4671695 :EIG00051: 1.5864106 1.5864106 1.6773612 1.7094137 1.8899568 :EIG00056: 1.9657555 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082611 0.146874 2.00000000 :BAN00023: 23 0.101096 0.159619 2.00000000 :BAN00024: 24 0.121855 0.179485 2.00000000 :BAN00025: 25 0.157468 0.241723 2.00000000 :BAN00026: 26 0.202883 0.289129 2.00000000 :BAN00027: 27 0.223804 0.300881 2.00000000 :BAN00028: 28 0.225991 0.330463 1.99933742 :BAN00029: 29 0.269936 0.359361 1.92617161 :BAN00030: 30 0.269936 0.359361 1.85903978 :BAN00031: 31 0.307311 0.454346 0.11876621 :BAN00032: 32 0.307577 0.455553 0.09668498 :BAN00033: 33 0.393836 0.527785 0.00000000 :BAN00034: 34 0.393836 0.527785 0.00000000 :BAN00035: 35 0.588023 0.851744 0.00000000 :BAN00036: 36 0.695158 0.862239 0.00000000 :BAN00037: 37 0.771438 0.970824 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83023 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42125 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049751 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1837 0.0345 2.1280 4.3100 0.0000 1.3833 1.2357 1.2386 2.3261 0.0000 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: 0.0621 -0.6221 6.0473 -3.5327 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1032 6.1276 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.528659 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643506 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7443 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7292 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: 0.1028 0.0780 2.1690 0.0995 0.0617 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.497683 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169796189 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5513245128 = 26.1922956231 sum_i Sigma_oo(i)*n(i)/2= 81.9681034159 *n/2= 81.9924918837 :EORB -0.652839619438 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460353109 Ry :2S 001: 2S -59.384908205 Ry :2PP001: 2P* -51.087050423 Ry :2P 001: 2P -50.169634019 Ry :3S 001: 3S -6.055724595 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.818 0.000 0.000 -1423.818 :1S 002: 1S -918.028460414 Ry :2S 002: 2S -117.294137088 Ry :2PP002: 2P* -105.141734251 Ry :2P 002: 2P -102.072352488 Ry :3S 002: 3S -14.906883007 Ry :3PP002: 3P* -10.751580628 Ry :3P 002: 3P -10.320019905 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800213 0.000000 14883.075740 14888.875954 :RTO002: 2 54.280379 0.000000 39112.309117 39166.589496 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6134438 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0488183 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431084 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168797 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484623 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430979 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005636 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000371 :DIS : CHARGE DISTANCE ( 0.0005636 for atom 1 spin 1) 0.0003003 :BIG check (qbig,qrms,qtot) 0.188D-03 0.282D-03 0.300D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77561 DISTAN 0.599D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.383D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.297D+01 :INFO : Block 2 0.631D+00 :INFO : Block 3 0.164D+01 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 190 :INFO : Reduction 1.2430 Expected 0.1841 Next 0.1525 All 1.2079 :INFO : Bounds 0.615D-01 0.200D+00 0.656D+00 0.615D-01 :DIRM : MEMORY 8/8 RESCALE 4.738 RED 1.243 PRED 0.184 NEXT 0.152 :INFO : DMIXM and Projections 0.615D-01 0.152D+00 :DIRP : |BROYD|= 0.157D-04 |PRATT|= 0.882D-04 ANGLE= 44.2 DEGREES :DIRB : |BROYD|= 0.686D-04 |PRATT|= 0.457D-03 ANGLE= 43.2 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168788 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484636 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430970 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626007 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.523 0.000 0.000 367.523 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.523 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.523000000 partial forces ------- FeSe.scf0 -------- --------- :ITE214:214. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31467E+00 :EFG001: EFG = 0.47691 *10**21 V / m**2 V20 TOT/SRF= 0.41302 -0.05008 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23846 0.00000 0.00000 -0.23846 0.00000 0.00000 0.00000 -0.23846 0.00000 0.00000 -0.23846 0.00000 0.00000 0.00000 0.47691 0.00000 0.00000 0.47691 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.43003 *10**21 V / m**2 V20 TOT/SRF= -3.83652 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21502 0.00000 0.00000 2.21502 0.00000 0.00000 0.00000 2.21502 0.00000 0.00000 2.21502 0.00000 0.00000 0.00000 -4.43003 0.00000 0.00000 -4.43003 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.422 0.000 0.000 1791.422 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484235E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484235E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461450E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461450E-03 :DEN : DENSITY INTEGRALS = -6223.863988 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65658 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65658 -0.76835 v5,v5c,v5x 0.17184 0.65097 -0.47913 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67782 v5,v5c,v5x 0.07541 0.75324 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694366 -3.5694366 -3.5609620 -3.5609620 -3.5575922 :EIG00006: -3.5557112 -3.1244414 -3.1243809 -3.1239322 -3.1239113 :EIG00011: -3.1234335 -3.1234335 -3.1233860 -3.1233860 -3.1226973 :EIG00016: -3.1226541 -0.6613568 -0.5701584 -0.0390465 0.0790608 :EIG00021: 0.0954553 0.0954553 0.1523345 0.1592750 0.1592750 :EIG00026: 0.2852936 0.2877776 0.3304633 0.3455033 0.3455033 :EIG00031: 0.3795018 0.4271664 0.5277857 0.5277857 0.5880229 :EIG00036: 0.7363800 0.7983188 0.8923213 0.8923213 0.9149761 :EIG00041: 1.2863352 1.3448204 1.3572690 1.3694803 1.3755193 :EIG00046: 1.3796231 1.3796231 1.4297647 1.4671697 1.4671697 :EIG00051: 1.5864109 1.5864109 1.6773607 1.7094135 1.8899560 :EIG00056: 1.9657558 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082611 0.146874 2.00000000 :BAN00023: 23 0.101095 0.159619 2.00000000 :BAN00024: 24 0.121855 0.179485 2.00000000 :BAN00025: 25 0.157468 0.241724 2.00000000 :BAN00026: 26 0.202884 0.289130 2.00000000 :BAN00027: 27 0.223804 0.300882 2.00000000 :BAN00028: 28 0.225991 0.330463 1.99933840 :BAN00029: 29 0.269937 0.359361 1.92617146 :BAN00030: 30 0.269937 0.359361 1.85903881 :BAN00031: 31 0.307312 0.454347 0.11876593 :BAN00032: 32 0.307578 0.455554 0.09668540 :BAN00033: 33 0.393837 0.527786 0.00000000 :BAN00034: 34 0.393837 0.527786 0.00000000 :BAN00035: 35 0.588023 0.851744 0.00000000 :BAN00036: 36 0.695158 0.862239 0.00000000 :BAN00037: 37 0.771438 0.970824 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83023 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42125 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049747 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1837 0.0345 2.1280 4.3100 0.0000 1.3833 1.2357 1.2386 2.3261 0.0000 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: 0.0621 -0.6221 6.0473 -3.5327 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1032 6.1276 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.528872 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643508 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7443 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7292 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: 0.1028 0.0780 2.1690 0.0995 0.0617 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.497652 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169799650 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5513245128 = 26.1922956231 sum_i Sigma_oo(i)*n(i)/2= 81.9681034159 *n/2= 81.9924918837 :EORB -0.652839619438 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460352515 Ry :2S 001: 2S -59.384906586 Ry :2PP001: 2P* -51.087048918 Ry :2P 001: 2P -50.169632505 Ry :3S 001: 3S -6.055723313 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.862 0.000 0.000 -1423.862 :1S 002: 1S -918.028461072 Ry :2S 002: 2S -117.294138038 Ry :2PP002: 2P* -105.141735161 Ry :2P 002: 2P -102.072353403 Ry :3S 002: 3S -14.906884022 Ry :3PP002: 3P* -10.751581635 Ry :3P 002: 3P -10.320020908 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800218 0.000000 14883.075739 14888.875957 :RTO002: 2 54.280406 0.000000 39112.309110 39166.589516 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6134478 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0488134 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431112 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168788 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484636 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430970 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005528 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000372 :DIS : CHARGE DISTANCE ( 0.0005528 for atom 1 spin 1) 0.0002950 :BIG check (qbig,qrms,qtot) 0.184D-03 0.277D-03 0.295D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77561 DISTAN 0.593D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.377D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.292D+01 :INFO : Block 2 0.626D+00 :INFO : Block 3 0.175D+01 :INFO : Dynamic rescale 0.469D+01 :INFO : Number of Memory Steps 8 Skipping 191 :INFO : Reduction 0.9875 Expected 0.1525 Next 0.1328 All 0.9840 :INFO : Bounds 0.625D-01 0.200D+00 0.753D+00 0.625D-01 :DIRM : MEMORY 8/8 RESCALE 4.695 RED 0.987 PRED 0.152 NEXT 0.133 :INFO : DMIXM and Projections 0.625D-01 0.133D+00 :DIRP : |BROYD|= 0.205D-03 |PRATT|= 0.880D-04 ANGLE= 128.5 DEGREES :DIRB : |BROYD|= 0.918D-03 |PRATT|= 0.457D-03 ANGLE= 134.4 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168996 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484427 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431075 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626007 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.560 0.000 0.000 367.560 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.560 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.560000000 partial forces ------- FeSe.scf0 -------- --------- :ITE215:215. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31470E+00 :EFG001: EFG = 0.47791 *10**21 V / m**2 V20 TOT/SRF= 0.41389 -0.05004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23896 0.00000 0.00000 -0.23896 0.00000 0.00000 0.00000 -0.23896 0.00000 0.00000 -0.23896 0.00000 0.00000 0.00000 0.47791 0.00000 0.00000 0.47791 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.42764 *10**21 V / m**2 V20 TOT/SRF= -3.83445 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21382 0.00000 0.00000 2.21382 0.00000 0.00000 0.00000 2.21382 0.00000 0.00000 2.21382 0.00000 0.00000 0.00000 -4.42764 0.00000 0.00000 -4.42764 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.334 0.000 0.000 1790.334 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483700E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483700E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461718E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461718E-03 :DEN : DENSITY INTEGRALS = -6223.863994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65655 0.65095 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42492 -0.65655 -0.76837 v5,v5c,v5x 0.17182 0.65095 -0.47912 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07542 0.75325 -0.67783 v5,v5c,v5x 0.07542 0.75325 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694480 -3.5694480 -3.5609737 -3.5609737 -3.5576122 :EIG00006: -3.5557312 -3.1244296 -3.1243692 -3.1239203 -3.1238994 :EIG00011: -3.1234225 -3.1234225 -3.1233749 -3.1233749 -3.1226866 :EIG00016: -3.1226433 -0.6613479 -0.5701491 -0.0390440 0.0790646 :EIG00021: 0.0954546 0.0954546 0.1523333 0.1592788 0.1592788 :EIG00026: 0.2852810 0.2877647 0.3304584 0.3454944 0.3454944 :EIG00031: 0.3794937 0.4271621 0.5277803 0.5277803 0.5880304 :EIG00036: 0.7363841 0.7983156 0.8923251 0.8923251 0.9149746 :EIG00041: 1.2863293 1.3448141 1.3572719 1.3694787 1.3755187 :EIG00046: 1.3796322 1.3796322 1.4297707 1.4671677 1.4671677 :EIG00051: 1.5864072 1.5864072 1.6773653 1.7094170 1.8899648 :EIG00056: 1.9657524 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082610 0.146878 2.00000000 :BAN00023: 23 0.101097 0.159618 2.00000000 :BAN00024: 24 0.121856 0.179489 2.00000000 :BAN00025: 25 0.157472 0.241719 2.00000000 :BAN00026: 26 0.202877 0.289118 2.00000000 :BAN00027: 27 0.223804 0.300869 2.00000000 :BAN00028: 28 0.225988 0.330458 1.99932648 :BAN00029: 29 0.269928 0.359355 1.92617312 :BAN00030: 30 0.269928 0.359355 1.85905034 :BAN00031: 31 0.307300 0.454341 0.11876977 :BAN00032: 32 0.307566 0.455548 0.09668030 :BAN00033: 33 0.393827 0.527780 0.00000000 :BAN00034: 34 0.393827 0.527780 0.00000000 :BAN00035: 35 0.588030 0.851749 0.00000000 :BAN00036: 36 0.695156 0.862237 0.00000000 :BAN00037: 37 0.771434 0.970825 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83023 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049805 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1838 0.0345 2.1280 4.3100 0.0000 1.3834 1.2357 1.2386 2.3262 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1032 6.1277 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.526337 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643475 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7443 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7292 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: 0.1028 0.0780 2.1690 0.0995 0.0617 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.498007 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169764358 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5513245128 = 26.1922956231 sum_i Sigma_oo(i)*n(i)/2= 81.9681034159 *n/2= 81.9924918837 :EORB -0.652839619438 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460359392 Ry :2S 001: 2S -59.384926320 Ry :2PP001: 2P* -51.087067218 Ry :2P 001: 2P -50.169650928 Ry :3S 001: 3S -6.055739257 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.266 0.000 0.000 -1423.266 :1S 002: 1S -918.028456055 Ry :2S 002: 2S -117.294128508 Ry :2PP002: 2P* -105.141726284 Ry :2P 002: 2P -102.072344435 Ry :3S 002: 3S -14.906872443 Ry :3PP002: 3P* -10.751570157 Ry :3P 002: 3P -10.320009456 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800154 0.000000 14883.075840 14888.875993 :RTO002: 2 54.280077 0.000000 39112.309224 39166.589301 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6133971 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0488719 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430782 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168996 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484427 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431075 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006912 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000494 :DIS : CHARGE DISTANCE ( 0.0006912 for atom 1 spin 1) 0.0003703 :BIG check (qbig,qrms,qtot) 0.230D-03 0.347D-03 0.370D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77564 DISTAN 0.670D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.458D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.289D+01 :INFO : Block 2 0.623D+00 :INFO : Block 3 0.182D+01 :INFO : Dynamic rescale 0.467D+01 :INFO : Number of Memory Steps 8 Skipping 192 :INFO : Reduction 1.1730 Expected 0.1328 Next 0.1048 All 1.2118 :INFO : Bounds 0.516D-01 0.200D+00 0.954D+00 0.516D-01 :DIRM : MEMORY 8/8 RESCALE 4.669 RED 1.173 PRED 0.133 NEXT 0.105 :INFO : DMIXM and Projections 0.516D-01 0.105D+00 :DIRP : |BROYD|= 0.663D-04 |PRATT|= 0.816D-04 ANGLE= 134.4 DEGREES :DIRB : |BROYD|= 0.269D-03 |PRATT|= 0.457D-03 ANGLE= 140.3 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169119 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484380 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431061 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626019 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.068 0.000 0.000 367.068 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.068 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.068000000 partial forces ------- FeSe.scf0 -------- --------- :ITE216:216. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31470E+00 :EFG001: EFG = 0.47890 *10**21 V / m**2 V20 TOT/SRF= 0.41474 -0.05002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23945 0.00000 0.00000 -0.23945 0.00000 0.00000 0.00000 -0.23945 0.00000 0.00000 -0.23945 0.00000 0.00000 0.00000 0.47890 0.00000 0.00000 0.47890 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.42603 *10**21 V / m**2 V20 TOT/SRF= -3.83306 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21302 0.00000 0.00000 2.21302 0.00000 0.00000 0.00000 2.21302 0.00000 0.00000 2.21302 0.00000 0.00000 0.00000 -4.42603 0.00000 0.00000 -4.42603 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.178 0.000 0.000 1790.178 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483514E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483514E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461842E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461842E-03 :DEN : DENSITY INTEGRALS = -6223.863598 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65655 0.65094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42492 -0.65655 -0.76837 v5,v5c,v5x 0.17182 0.65094 -0.47912 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07542 0.75325 -0.67783 v5,v5c,v5x 0.07542 0.75325 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694526 -3.5694526 -3.5609783 -3.5609783 -3.5576220 :EIG00006: -3.5557410 -3.1244299 -3.1243695 -3.1239207 -3.1238998 :EIG00011: -3.1234233 -3.1234233 -3.1233757 -3.1233757 -3.1226875 :EIG00016: -3.1226442 -0.6613470 -0.5701484 -0.0390444 0.0790645 :EIG00021: 0.0954522 0.0954522 0.1523317 0.1592781 0.1592781 :EIG00026: 0.2852745 0.2877587 0.3304559 0.3454896 0.3454896 :EIG00031: 0.3794904 0.4271608 0.5277771 0.5277771 0.5880316 :EIG00036: 0.7363844 0.7983133 0.8923256 0.8923256 0.9149731 :EIG00041: 1.2863272 1.3448122 1.3572717 1.3694776 1.3755187 :EIG00046: 1.3796335 1.3796335 1.4297711 1.4671669 1.4671669 :EIG00051: 1.5864060 1.5864060 1.6773681 1.7094170 1.8899678 :EIG00056: 1.9657508 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082608 0.146878 2.00000000 :BAN00023: 23 0.101097 0.159616 2.00000000 :BAN00024: 24 0.121855 0.179488 2.00000000 :BAN00025: 25 0.157471 0.241715 2.00000000 :BAN00026: 26 0.202873 0.289111 2.00000000 :BAN00027: 27 0.223802 0.300864 2.00000000 :BAN00028: 28 0.225985 0.330456 1.99931944 :BAN00029: 29 0.269923 0.359351 1.92617503 :BAN00030: 30 0.269923 0.359351 1.85905697 :BAN00031: 31 0.307294 0.454338 0.11877069 :BAN00032: 32 0.307560 0.455545 0.09667787 :BAN00033: 33 0.393822 0.527777 0.00000000 :BAN00034: 34 0.393822 0.527777 0.00000000 :BAN00035: 35 0.588032 0.851750 0.00000000 :BAN00036: 36 0.695154 0.862236 0.00000000 :BAN00037: 37 0.771432 0.970824 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83022 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049830 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1838 0.0345 2.1280 4.3100 0.0000 1.3834 1.2357 1.2386 2.3262 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1032 6.1277 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.524779 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643465 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7443 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7291 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: 0.1027 0.0780 2.1690 0.0995 0.0617 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.498059 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169906933 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5513245128 = 26.1922956231 sum_i Sigma_oo(i)*n(i)/2= 81.9681034159 *n/2= 81.9924918837 :EORB -0.652839619438 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460365950 Ry :2S 001: 2S -59.384935466 Ry :2PP001: 2P* -51.087076098 Ry :2P 001: 2P -50.169659830 Ry :3S 001: 3S -6.055746059 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.183 0.000 0.000 -1423.183 :1S 002: 1S -918.028459569 Ry :2S 002: 2S -117.294130715 Ry :2PP002: 2P* -105.141728696 Ry :2P 002: 2P -102.072346819 Ry :3S 002: 3S -14.906873106 Ry :3PP002: 3P* -10.751570828 Ry :3P 002: 3P -10.320010106 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800141 0.000000 14883.075886 14888.876027 :RTO002: 2 54.280043 0.000000 39112.309284 39166.589327 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6133685 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0488969 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430674 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169119 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484380 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431061 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007359 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000539 :DIS : CHARGE DISTANCE ( 0.0007359 for atom 1 spin 1) 0.0003949 :BIG check (qbig,qrms,qtot) 0.245D-03 0.369D-03 0.395D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77563 DISTAN 0.697D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.486D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.287D+01 :INFO : Block 2 0.620D+00 :INFO : Block 3 0.189D+01 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 193 :INFO : Reduction 1.0502 Expected 0.1048 Next 0.0994 All 1.0593 :INFO : Bounds 0.487D-01 0.200D+00 0.101D+01 0.487D-01 :DIRM : MEMORY 8/8 RESCALE 4.650 RED 1.050 PRED 0.105 NEXT 0.099 :INFO : DMIXM and Projections 0.487D-01 0.994D-01 :DIRP : |BROYD|= 0.638D-04 |PRATT|= 0.798D-04 ANGLE= 154.5 DEGREES :DIRB : |BROYD|= 0.220D-03 |PRATT|= 0.457D-03 ANGLE= 141.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169162 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484366 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431053 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626025 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.995 0.000 0.000 366.995 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.995 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.995000000 partial forces ------- FeSe.scf0 -------- --------- :ITE217:217. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31470E+00 :EFG001: EFG = 0.47941 *10**21 V / m**2 V20 TOT/SRF= 0.41518 -0.05001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23971 0.00000 0.00000 -0.23971 0.00000 0.00000 0.00000 -0.23971 0.00000 0.00000 -0.23971 0.00000 0.00000 0.00000 0.47941 0.00000 0.00000 0.47941 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.42373 *10**21 V / m**2 V20 TOT/SRF= -3.83106 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21186 0.00000 0.00000 2.21186 0.00000 0.00000 0.00000 2.21186 0.00000 0.00000 2.21186 0.00000 0.00000 0.00000 -4.42373 0.00000 0.00000 -4.42373 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.114 0.000 0.000 1790.114 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483161E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483161E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462012E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462012E-03 :DEN : DENSITY INTEGRALS = -6223.862999 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65654 0.65094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42492 -0.65654 -0.76837 v5,v5c,v5x 0.17182 0.65094 -0.47912 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07542 0.75325 -0.67783 v5,v5c,v5x 0.07542 0.75325 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694565 -3.5694565 -3.5609823 -3.5609823 -3.5576295 :EIG00006: -3.5557485 -3.1244328 -3.1243723 -3.1239235 -3.1239026 :EIG00011: -3.1234267 -3.1234267 -3.1233791 -3.1233791 -3.1226911 :EIG00016: -3.1226479 -0.6613469 -0.5701484 -0.0390449 0.0790641 :EIG00021: 0.0954501 0.0954501 0.1523301 0.1592772 0.1592772 :EIG00026: 0.2852694 0.2877539 0.3304537 0.3454858 0.3454858 :EIG00031: 0.3794874 0.4271594 0.5277744 0.5277744 0.5880317 :EIG00036: 0.7363836 0.7983115 0.8923258 0.8923258 0.9149718 :EIG00041: 1.2863252 1.3448109 1.3572711 1.3694766 1.3755183 :EIG00046: 1.3796342 1.3796342 1.4297712 1.4671658 1.4671658 :EIG00051: 1.5864048 1.5864048 1.6773681 1.7094164 1.8899681 :EIG00056: 1.9657494 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082606 0.146877 2.00000000 :BAN00023: 23 0.101096 0.159615 2.00000000 :BAN00024: 24 0.121854 0.179487 2.00000000 :BAN00025: 25 0.157470 0.241713 2.00000000 :BAN00026: 26 0.202869 0.289106 2.00000000 :BAN00027: 27 0.223800 0.300860 2.00000000 :BAN00028: 28 0.225982 0.330454 1.99931482 :BAN00029: 29 0.269919 0.359347 1.92617622 :BAN00030: 30 0.269919 0.359347 1.85906168 :BAN00031: 31 0.307290 0.454335 0.11877123 :BAN00032: 32 0.307555 0.455542 0.09667605 :BAN00033: 33 0.393818 0.527774 0.00000000 :BAN00034: 34 0.393818 0.527774 0.00000000 :BAN00035: 35 0.588032 0.851749 0.00000000 :BAN00036: 36 0.695153 0.862235 0.00000000 :BAN00037: 37 0.771431 0.970824 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83022 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42123 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049848 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1838 0.0345 2.1280 4.3100 0.0000 1.3834 1.2357 1.2386 2.3262 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1032 6.1277 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.523722 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643458 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7443 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7291 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: 0.1027 0.0780 2.1690 0.0995 0.0617 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.498151 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170083158 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5513245128 = 26.1922956231 sum_i Sigma_oo(i)*n(i)/2= 81.9681034159 *n/2= 81.9924918837 :EORB -0.652839619438 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460374361 Ry :2S 001: 2S -59.384944786 Ry :2PP001: 2P* -51.087085386 Ry :2P 001: 2P -50.169669119 Ry :3S 001: 3S -6.055751576 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.150 0.000 0.000 -1423.150 :1S 002: 1S -918.028469493 Ry :2S 002: 2S -117.294138577 Ry :2PP002: 2P* -105.141736943 Ry :2P 002: 2P -102.072355012 Ry :3S 002: 3S -14.906876458 Ry :3PP002: 3P* -10.751574178 Ry :3P 002: 3P -10.320013376 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800128 0.000000 14883.075898 14888.876026 :RTO002: 2 54.280036 0.000000 39112.309445 39166.589481 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6133461 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0489149 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430606 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169162 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484366 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431053 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007703 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000544 :DIS : CHARGE DISTANCE ( 0.0007703 for atom 1 spin 1) 0.0004124 :BIG check (qbig,qrms,qtot) 0.257D-03 0.386D-03 0.412D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77562 DISTAN 0.727D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.507D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.284D+01 :INFO : Block 2 0.619D+00 :INFO : Block 3 0.193D+01 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 194 :INFO : Reduction 1.0438 Expected 0.0994 Next 0.0903 All 1.0443 :INFO : Bounds 0.467D-01 0.200D+00 0.111D+01 0.467D-01 :DIRM : MEMORY 8/8 RESCALE 4.611 RED 1.044 PRED 0.099 NEXT 0.090 :INFO : DMIXM and Projections 0.467D-01 0.903D-01 :DIRP : |BROYD|= 0.706D-04 |PRATT|= 0.791D-04 ANGLE= 66.5 DEGREES :DIRB : |BROYD|= 0.161D-03 |PRATT|= 0.457D-03 ANGLE= 99.4 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169424 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484317 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430971 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626029 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.964 0.000 0.000 366.964 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.964 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.964000000 partial forces ------- FeSe.scf0 -------- --------- :ITE218:218. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31470E+00 :EFG001: EFG = 0.48035 *10**21 V / m**2 V20 TOT/SRF= 0.41600 -0.05002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24017 0.00000 0.00000 -0.24017 0.00000 0.00000 0.00000 -0.24017 0.00000 0.00000 -0.24017 0.00000 0.00000 0.00000 0.48035 0.00000 0.00000 0.48035 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.42525 *10**21 V / m**2 V20 TOT/SRF= -3.83238 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21263 0.00000 0.00000 2.21263 0.00000 0.00000 0.00000 2.21263 0.00000 0.00000 2.21263 0.00000 0.00000 0.00000 -4.42525 0.00000 0.00000 -4.42525 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.189 0.000 0.000 1790.189 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483479E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483479E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461919E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461919E-03 :DEN : DENSITY INTEGRALS = -6223.863036 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65655 0.65095 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42492 -0.65655 -0.76837 v5,v5c,v5x 0.17182 0.65095 -0.47913 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07542 0.75325 -0.67783 v5,v5c,v5x 0.07542 0.75325 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694590 -3.5694590 -3.5609848 -3.5609848 -3.5576346 :EIG00006: -3.5557537 -3.1244328 -3.1243723 -3.1239235 -3.1239026 :EIG00011: -3.1234263 -3.1234263 -3.1233787 -3.1233787 -3.1226906 :EIG00016: -3.1226473 -0.6613484 -0.5701500 -0.0390459 0.0790625 :EIG00021: 0.0954474 0.0954474 0.1523278 0.1592754 0.1592754 :EIG00026: 0.2852659 0.2877510 0.3304515 0.3454828 0.3454828 :EIG00031: 0.3794851 0.4271595 0.5277723 0.5277723 0.5880318 :EIG00036: 0.7363834 0.7983101 0.8923252 0.8923252 0.9149710 :EIG00041: 1.2863254 1.3448109 1.3572706 1.3694761 1.3755191 :EIG00046: 1.3796332 1.3796332 1.4297701 1.4671663 1.4671663 :EIG00051: 1.5864049 1.5864049 1.6773723 1.7094162 1.8899707 :EIG00056: 1.9657488 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082604 0.146876 2.00000000 :BAN00023: 23 0.101094 0.159612 2.00000000 :BAN00024: 24 0.121851 0.179484 2.00000000 :BAN00025: 25 0.157469 0.241710 2.00000000 :BAN00026: 26 0.202866 0.289102 2.00000000 :BAN00027: 27 0.223798 0.300857 2.00000000 :BAN00028: 28 0.225980 0.330452 1.99931259 :BAN00029: 29 0.269916 0.359344 1.92617693 :BAN00030: 30 0.269916 0.359344 1.85906580 :BAN00031: 31 0.307286 0.454333 0.11877035 :BAN00032: 32 0.307551 0.455540 0.09667433 :BAN00033: 33 0.393815 0.527772 0.00000000 :BAN00034: 34 0.393815 0.527772 0.00000000 :BAN00035: 35 0.588032 0.851748 0.00000000 :BAN00036: 36 0.695153 0.862236 0.00000000 :BAN00037: 37 0.771431 0.970823 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83022 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42123 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049863 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1839 0.0345 2.1280 4.3100 0.0000 1.3834 1.2357 1.2386 2.3262 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1032 6.1277 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.522862 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643453 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7443 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7291 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: 0.1027 0.0780 2.1690 0.0995 0.0617 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.497922 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170177449 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5513245128 = 26.1922956231 sum_i Sigma_oo(i)*n(i)/2= 81.9681034159 *n/2= 81.9924918837 :EORB -0.652839619438 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460374489 Ry :2S 001: 2S -59.384945917 Ry :2PP001: 2P* -51.087086331 Ry :2P 001: 2P -50.169670082 Ry :3S 001: 3S -6.055755002 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.194 0.000 0.000 -1423.194 :1S 002: 1S -918.028460079 Ry :2S 002: 2S -117.294131595 Ry :2PP002: 2P* -105.141729452 Ry :2P 002: 2P -102.072347591 Ry :3S 002: 3S -14.906876166 Ry :3PP002: 3P* -10.751573875 Ry :3P 002: 3P -10.320013185 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800140 0.000000 14883.076001 14888.876140 :RTO002: 2 54.280096 0.000000 39112.309214 39166.589309 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6133242 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0489303 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430562 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169424 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484317 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430971 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007819 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000593 :DIS : CHARGE DISTANCE ( 0.0007819 for atom 1 spin 1) 0.0004206 :BIG check (qbig,qrms,qtot) 0.261D-03 0.392D-03 0.421D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77560 DISTAN 0.716D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.515D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.282D+01 :INFO : Block 2 0.618D+00 :INFO : Block 3 0.196D+01 :INFO : Dynamic rescale 0.458D+01 :INFO : Number of Memory Steps 8 Skipping 195 :INFO : Reduction 0.9997 Expected 0.0903 Next 0.1067 All 1.0142 :INFO : Bounds 0.460D-01 0.200D+00 0.937D+00 0.460D-01 :DIRM : MEMORY 8/8 RESCALE 4.580 RED 1.000 PRED 0.090 NEXT 0.107 :INFO : DMIXM and Projections 0.460D-01 0.107D+00 :DIRP : |BROYD|= 0.267D-03 |PRATT|= 0.762D-04 ANGLE= 59.6 DEGREES :DIRB : |BROYD|= 0.763D-03 |PRATT|= 0.457D-03 ANGLE= 43.9 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169383 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484369 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430939 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626032 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.995 0.000 0.000 366.995 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.995 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.995000000 partial forces ------- FeSe.scf0 -------- --------- :ITE219:219. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.47654 *10**21 V / m**2 V20 TOT/SRF= 0.41270 -0.05006 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23827 0.00000 0.00000 -0.23827 0.00000 0.00000 0.00000 -0.23827 0.00000 0.00000 -0.23827 0.00000 0.00000 0.00000 0.47654 0.00000 0.00000 0.47654 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.43064 *10**21 V / m**2 V20 TOT/SRF= -3.83704 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21532 0.00000 0.00000 2.21532 0.00000 0.00000 0.00000 2.21532 0.00000 0.00000 2.21532 0.00000 0.00000 0.00000 -4.43064 0.00000 0.00000 -4.43064 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.740 0.000 0.000 1790.740 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484010E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484010E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461532E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461532E-03 :DEN : DENSITY INTEGRALS = -6223.863379 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65657 0.65096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65657 -0.76836 v5,v5c,v5x 0.17184 0.65096 -0.47913 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07542 0.75325 -0.67783 v5,v5c,v5x 0.07542 0.75325 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694560 -3.5694560 -3.5609817 -3.5609817 -3.5576135 :EIG00006: -3.5557325 -3.1244363 -3.1243758 -3.1239270 -3.1239061 :EIG00011: -3.1234284 -3.1234284 -3.1233808 -3.1233808 -3.1226922 :EIG00016: -3.1226489 -0.6613530 -0.5701548 -0.0390467 0.0790574 :EIG00021: 0.0954499 0.0954499 0.1523239 0.1592742 0.1592742 :EIG00026: 0.2852789 0.2877636 0.3304490 0.3454909 0.3454909 :EIG00031: 0.3794848 0.4271616 0.5277775 0.5277775 0.5880257 :EIG00036: 0.7363772 0.7983155 0.8923224 0.8923224 0.9149756 :EIG00041: 1.2863307 1.3448174 1.3572711 1.3694790 1.3755191 :EIG00046: 1.3796272 1.3796272 1.4297688 1.4671681 1.4671681 :EIG00051: 1.5864075 1.5864075 1.6773570 1.7094143 1.8899562 :EIG00056: 1.9657516 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082606 0.146873 2.00000000 :BAN00023: 23 0.101091 0.159609 2.00000000 :BAN00024: 24 0.121851 0.179483 2.00000000 :BAN00025: 25 0.157467 0.241711 2.00000000 :BAN00026: 26 0.202872 0.289115 2.00000000 :BAN00027: 27 0.223796 0.300869 2.00000000 :BAN00028: 28 0.225983 0.330449 1.99934809 :BAN00029: 29 0.269923 0.359351 1.92616504 :BAN00030: 30 0.269923 0.359351 1.85904823 :BAN00031: 31 0.307296 0.454338 0.11876152 :BAN00032: 32 0.307561 0.455545 0.09667712 :BAN00033: 33 0.393821 0.527777 0.00000000 :BAN00034: 34 0.393821 0.527777 0.00000000 :BAN00035: 35 0.588026 0.851746 0.00000000 :BAN00036: 36 0.695153 0.862236 0.00000000 :BAN00037: 37 0.771434 0.970822 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83022 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049827 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1838 0.0345 2.1280 4.3100 0.0000 1.3834 1.2357 1.2386 2.3261 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1032 6.1277 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.528211 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643473 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7443 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7292 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: 0.1028 0.0780 2.1690 0.0995 0.0617 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.497488 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170093868 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5513245128 = 26.1922956231 sum_i Sigma_oo(i)*n(i)/2= 81.9681034159 *n/2= 81.9924918837 :EORB -0.652839619438 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460374539 Ry :2S 001: 2S -59.384934158 Ry :2PP001: 2P* -51.087075929 Ry :2P 001: 2P -50.169659561 Ry :3S 001: 3S -6.055744822 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.490 0.000 0.000 -1423.490 :1S 002: 1S -918.028452026 Ry :2S 002: 2S -117.294128158 Ry :2PP002: 2P* -105.141725257 Ry :2P 002: 2P -102.072343504 Ry :3S 002: 3S -14.906878793 Ry :3PP002: 3P* -10.751576441 Ry :3P 002: 3P -10.320015822 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800184 0.000000 14883.076091 14888.876275 :RTO002: 2 54.280304 0.000000 39112.308981 39166.589285 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6133564 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0488942 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430762 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169383 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484369 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430939 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006876 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000540 :DIS : CHARGE DISTANCE ( 0.0006876 for atom 1 spin 1) 0.0003708 :BIG check (qbig,qrms,qtot) 0.229D-03 0.345D-03 0.371D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77570 DISTAN 0.641D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.454D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.307D+01 :INFO : Block 2 0.608D+00 :INFO : Block 3 0.228D+01 :INFO : Dynamic rescale 0.505D+01 :INFO : Number of Memory Steps 8 Skipping 196 :INFO : Reduction 0.8889 Expected 0.1067 Next 0.1859 All 0.8823 :INFO : Bounds 0.521D-01 0.200D+00 0.538D+00 0.521D-01 :DIRM : MEMORY 8/8 RESCALE 5.046 RED 0.889 PRED 0.107 NEXT 0.186 :INFO : DMIXM and Projections 0.521D-01 0.186D+00 :DIRP : |BROYD|= 0.105D-02 |PRATT|= 0.852D-04 ANGLE= 26.1 DEGREES :DIRB : |BROYD|= 0.425D-02 |PRATT|= 0.458D-03 ANGLE= 40.8 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166425 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485081 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431707 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626024 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.250 0.000 0.000 367.250 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.250 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.250000000 partial forces ------- FeSe.scf0 -------- --------- :ITE220:220. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31465E+00 :EFG001: EFG = 0.46500 *10**21 V / m**2 V20 TOT/SRF= 0.40270 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23250 0.00000 0.00000 -0.23250 0.00000 0.00000 0.00000 -0.23250 0.00000 0.00000 -0.23250 0.00000 0.00000 0.00000 0.46500 0.00000 0.00000 0.46500 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.45139 *10**21 V / m**2 V20 TOT/SRF= -3.85502 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22570 0.00000 0.00000 2.22570 0.00000 0.00000 0.00000 2.22570 0.00000 0.00000 2.22570 0.00000 0.00000 0.00000 -4.45139 0.00000 0.00000 -4.45139 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.203 0.000 0.000 1791.203 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488946E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488946E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459435E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459435E-03 :DEN : DENSITY INTEGRALS = -6223.871878 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65663 0.65098 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42494 -0.65663 -0.76831 v5,v5c,v5x 0.17186 0.65098 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75321 -0.67780 v5,v5c,v5x 0.07541 0.75321 -0.67780 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693568 -3.5693568 -3.5608814 -3.5608814 -3.5574565 :EIG00006: -3.5555752 -3.1244030 -3.1243425 -3.1238939 -3.1238730 :EIG00011: -3.1233897 -3.1233897 -3.1233422 -3.1233422 -3.1226518 :EIG00016: -3.1226086 -0.6613432 -0.5701412 -0.0390324 0.0790822 :EIG00021: 0.0955063 0.0955063 0.1523797 0.1593043 0.1593043 :EIG00026: 0.2853883 0.2878626 0.3305186 0.3455791 0.3455791 :EIG00031: 0.3795674 0.4271874 0.5278412 0.5278412 0.5880278 :EIG00036: 0.7364018 0.7983529 0.8923245 0.8923245 0.9150017 :EIG00041: 1.2863613 1.3448370 1.3572810 1.3694993 1.3755208 :EIG00046: 1.3796237 1.3796237 1.4297728 1.4671849 1.4671849 :EIG00051: 1.5864289 1.5864289 1.6773533 1.7094288 1.8899504 :EIG00056: 1.9657811 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082658 0.146898 2.00000000 :BAN00023: 23 0.101121 0.159666 2.00000000 :BAN00024: 24 0.121897 0.179520 2.00000000 :BAN00025: 25 0.157497 0.241785 2.00000000 :BAN00026: 26 0.202952 0.289227 2.00000000 :BAN00027: 27 0.223845 0.300957 2.00000000 :BAN00028: 28 0.226049 0.330519 1.99939209 :BAN00029: 29 0.270018 0.359431 1.92616017 :BAN00030: 30 0.270018 0.359431 1.85895292 :BAN00031: 31 0.307407 0.454399 0.11877086 :BAN00032: 32 0.307672 0.455606 0.09672397 :BAN00033: 33 0.393915 0.527841 0.00000000 :BAN00034: 34 0.393915 0.527841 0.00000000 :BAN00035: 35 0.588028 0.851761 0.00000000 :BAN00036: 36 0.695188 0.862255 0.00000000 :BAN00037: 37 0.771459 0.970844 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83030 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049386 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1833 0.0345 2.1280 4.3100 0.0000 1.3832 1.2359 1.2386 2.3257 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1032 6.1272 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.546127 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643627 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0436 0.0108 0.7443 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7295 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: 0.1028 0.0780 2.1691 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.498547 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166569747 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5513245128 = 26.1922956231 sum_i Sigma_oo(i)*n(i)/2= 81.9681034159 *n/2= 81.9924918837 :EORB -0.652839619438 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460241148 Ry :2S 001: 2S -59.384767498 Ry :2PP001: 2P* -51.086912501 Ry :2P 001: 2P -50.169495868 Ry :3S 001: 3S -6.055618941 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.684 0.000 0.000 -1423.684 :1S 002: 1S -918.028406425 Ry :2S 002: 2S -117.294090271 Ry :2PP002: 2P* -105.141686501 Ry :2P 002: 2P -102.072304872 Ry :3S 002: 3S -14.906840902 Ry :3PP002: 3P* -10.751538613 Ry :3P 002: 3P -10.319978001 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800330 0.000000 14883.075261 14888.875590 :RTO002: 2 54.279955 0.000000 39112.308750 39166.588705 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139303 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484532 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432301 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166425 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485081 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431707 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000667 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000765 :DIS : CHARGE DISTANCE ( 0.0000765 for atom 2 spin 1) 0.0000716 :BIG check (qbig,qrms,qtot) 0.255D-04 0.508D-04 0.716D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77586 DISTAN 0.275D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.695D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.288D+01 :INFO : Block 2 0.626D+00 :INFO : Block 3 0.174D+01 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 197 :INFO : Reduction 0.3225 Expected 0.1859 Next 0.9655 All 0.1678 :INFO : Bounds 0.104D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 4.645 RED 0.322 PRED 0.186 NEXT 0.966 :INFO : DMIXM and Projections 0.104D+00 0.966D+00 :DIRP : |BROYD|= 0.109D-03 |PRATT|= 0.669D-04 ANGLE= 34.1 DEGREES :DIRB : |BROYD|= 0.296D-03 |PRATT|= 0.152D-03 ANGLE= 23.4 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166109 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485039 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431906 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.625928 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.519 0.000 0.000 367.519 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.519 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.519000000 partial forces ------- FeSe.scf0 -------- --------- :ITE221:221. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31465E+00 :EFG001: EFG = 0.46504 *10**21 V / m**2 V20 TOT/SRF= 0.40274 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23252 0.00000 0.00000 -0.23252 0.00000 0.00000 0.00000 -0.23252 0.00000 0.00000 -0.23252 0.00000 0.00000 0.00000 0.46504 0.00000 0.00000 0.46504 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.45322 *10**21 V / m**2 V20 TOT/SRF= -3.85660 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22661 0.00000 0.00000 2.22661 0.00000 0.00000 0.00000 2.22661 0.00000 0.00000 2.22661 0.00000 0.00000 0.00000 -4.45322 0.00000 0.00000 -4.45322 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.846 0.000 0.000 1790.846 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489150E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489150E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459301E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459301E-03 :DEN : DENSITY INTEGRALS = -6223.872372 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65663 0.65098 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42494 -0.65663 -0.76831 v5,v5c,v5x 0.17185 0.65098 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75321 -0.67780 v5,v5c,v5x 0.07541 0.75321 -0.67780 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693584 -3.5693584 -3.5608831 -3.5608831 -3.5574561 :EIG00006: -3.5555748 -3.1243937 -3.1243332 -3.1238847 -3.1238638 :EIG00011: -3.1233802 -3.1233802 -3.1233326 -3.1233326 -3.1226421 :EIG00016: -3.1225988 -0.6613372 -0.5701343 -0.0390306 0.0790832 :EIG00021: 0.0955087 0.0955087 0.1523792 0.1593081 0.1593081 :EIG00026: 0.2853887 0.2878630 0.3305170 0.3455792 0.3455792 :EIG00031: 0.3795660 0.4271891 0.5278437 0.5278437 0.5880320 :EIG00036: 0.7364048 0.7983534 0.8923254 0.8923254 0.9150028 :EIG00041: 1.2863621 1.3448354 1.3572832 1.3695000 1.3755202 :EIG00046: 1.3796255 1.3796255 1.4297752 1.4671865 1.4671865 :EIG00051: 1.5864303 1.5864303 1.6773601 1.7094313 1.8899579 :EIG00056: 1.9657805 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082661 0.146901 2.00000000 :BAN00023: 23 0.101123 0.159665 2.00000000 :BAN00024: 24 0.121899 0.179524 2.00000000 :BAN00025: 25 0.157501 0.241784 2.00000000 :BAN00026: 26 0.202952 0.289227 2.00000000 :BAN00027: 27 0.223845 0.300958 2.00000000 :BAN00028: 28 0.226049 0.330517 1.99939841 :BAN00029: 29 0.270018 0.359431 1.92615698 :BAN00030: 30 0.270018 0.359431 1.85895207 :BAN00031: 31 0.307407 0.454400 0.11876966 :BAN00032: 32 0.307672 0.455607 0.09672289 :BAN00033: 33 0.393915 0.527844 0.00000000 :BAN00034: 34 0.393915 0.527844 0.00000000 :BAN00035: 35 0.588032 0.851764 0.00000000 :BAN00036: 36 0.695190 0.862256 0.00000000 :BAN00037: 37 0.771458 0.970846 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83030 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049193 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1830 0.0345 2.1280 4.3101 0.0000 1.3833 1.2374 1.2376 2.3247 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3908 0.1033 6.1269 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.567582 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643540 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7443 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7295 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: 0.1028 0.0779 2.1690 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.485813 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166979144 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5419914699 = 26.1904331255 sum_i Sigma_oo(i)*n(i)/2= 81.9572668328 *n/2= 82.0031214481 :EORB -0.655774068846 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460233628 Ry :2S 001: 2S -59.384765654 Ry :2PP001: 2P* -51.086909943 Ry :2P 001: 2P -50.169493374 Ry :3S 001: 3S -6.055620071 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.478 0.000 0.000 -1423.478 :1S 002: 1S -918.028406382 Ry :2S 002: 2S -117.294087518 Ry :2PP002: 2P* -105.141684308 Ry :2P 002: 2P -102.072302601 Ry :3S 002: 3S -14.906831234 Ry :3PP002: 3P* -10.751528996 Ry :3P 002: 3P -10.319968288 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800505 0.000000 14883.075111 14888.875615 :RTO002: 2 54.279071 0.000000 39112.308978 39166.588049 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144929 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482596 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431424 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166109 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485039 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431906 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005020 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000642 :DIS : CHARGE DISTANCE ( 0.0005020 for atom 1 spin 1) 0.0002831 :BIG check (qbig,qrms,qtot) 0.167D-03 0.253D-03 0.283D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77583 DISTAN 0.504D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.362D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.289D+01 :INFO : Block 2 0.627D+00 :INFO : Block 3 0.173D+01 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 198 :INFO : Reduction 3.9043 Expected 0.9655 Next 0.1356 All 4.7453 :INFO : Bounds 0.518D-01 0.200D+00 0.738D+00 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 4.656 RED 3.904 PRED 0.966 NEXT 0.136 :INFO : DMIXM and Projections 0.518D-01 0.136D+00 :DIRP : |BROYD|= 0.308D-03 |PRATT|= 0.614D-04 ANGLE= 37.1 DEGREES :DIRB : |BROYD|= 0.123D-02 |PRATT|= 0.361D-03 ANGLE= 30.3 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166812 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484933 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431661 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.629510 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.368 0.000 0.000 367.368 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.368 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.368000000 partial forces ------- FeSe.scf0 -------- --------- :ITE222:222. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31466E+00 :EFG001: EFG = 0.46907 *10**21 V / m**2 V20 TOT/SRF= 0.40622 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23453 0.00000 0.00000 -0.23453 0.00000 0.00000 0.00000 -0.23453 0.00000 0.00000 -0.23453 0.00000 0.00000 0.00000 0.46907 0.00000 0.00000 0.46907 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.44551 *10**21 V / m**2 V20 TOT/SRF= -3.84992 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22275 0.00000 0.00000 2.22275 0.00000 0.00000 0.00000 2.22275 0.00000 0.00000 2.22275 0.00000 0.00000 0.00000 -4.44551 0.00000 0.00000 -4.44551 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.710 0.000 0.000 1790.710 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487742E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487742E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460014E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460014E-03 :DEN : DENSITY INTEGRALS = -6223.870127 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65661 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65661 -0.76832 v5,v5c,v5x 0.17184 0.65097 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75322 -0.67781 v5,v5c,v5x 0.07541 0.75322 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693765 -3.5693765 -3.5609014 -3.5609014 -3.5574949 :EIG00006: -3.5556137 -3.1244064 -3.1243459 -3.1238974 -3.1238765 :EIG00011: -3.1233949 -3.1233949 -3.1233473 -3.1233473 -3.1226575 :EIG00016: -3.1226142 -0.6613404 -0.5701387 -0.0390340 0.0790808 :EIG00021: 0.0954959 0.0954959 0.1523716 0.1593010 0.1593010 :EIG00026: 0.2853625 0.2878388 0.3305070 0.3455593 0.3455593 :EIG00031: 0.3795524 0.4271823 0.5278281 0.5278281 0.5880323 :EIG00036: 0.7364020 0.7983436 0.8923257 0.8923257 0.9149950 :EIG00041: 1.2863532 1.3448294 1.3572795 1.3694942 1.3755202 :EIG00046: 1.3796281 1.3796281 1.4297734 1.4671815 1.4671815 :EIG00051: 1.5864242 1.5864242 1.6773658 1.7094282 1.8899627 :EIG00056: 1.9657739 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082649 0.146896 2.00000000 :BAN00023: 23 0.101118 0.159657 2.00000000 :BAN00024: 24 0.121890 0.179516 2.00000000 :BAN00025: 25 0.157494 0.241771 2.00000000 :BAN00026: 26 0.202935 0.289200 2.00000000 :BAN00027: 27 0.223837 0.300936 2.00000000 :BAN00028: 28 0.226036 0.330507 1.99936867 :BAN00029: 29 0.269997 0.359413 1.92616590 :BAN00030: 30 0.269997 0.359413 1.85897838 :BAN00031: 31 0.307382 0.454386 0.11877322 :BAN00032: 32 0.307647 0.455593 0.09671382 :BAN00033: 33 0.393895 0.527828 0.00000000 :BAN00034: 34 0.393895 0.527828 0.00000000 :BAN00035: 35 0.588032 0.851760 0.00000000 :BAN00036: 36 0.695183 0.862252 0.00000000 :BAN00037: 37 0.771452 0.970841 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83028 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049276 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1831 0.0345 2.1280 4.3101 0.0000 1.3834 1.2374 1.2375 2.3249 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3908 0.1033 6.1270 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.561308 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643517 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0779 2.1690 0.0996 0.0618 0.2132 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.485891 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167851638 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5419914699 = 26.1904331255 sum_i Sigma_oo(i)*n(i)/2= 81.9572668328 *n/2= 82.0031214481 :EORB -0.655774068846 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460261188 Ry :2S 001: 2S -59.384802375 Ry :2PP001: 2P* -51.086945757 Ry :2P 001: 2P -50.169529264 Ry :3S 001: 3S -6.055646875 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.423 0.000 0.000 -1423.423 :1S 002: 1S -918.028427190 Ry :2S 002: 2S -117.294104860 Ry :2PP002: 2P* -105.141702136 Ry :2P 002: 2P -102.072320359 Ry :3S 002: 3S -14.906845660 Ry :3PP002: 3P* -10.751543401 Ry :3P 002: 3P -10.319982637 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800443 0.000000 14883.075264 14888.875707 :RTO002: 2 54.279182 0.000000 39112.309132 39166.588314 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143714 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483428 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431200 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166812 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484933 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431661 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003407 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000540 :DIS : CHARGE DISTANCE ( 0.0003407 for atom 1 spin 1) 0.0001974 :BIG check (qbig,qrms,qtot) 0.114D-03 0.172D-03 0.197D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77576 DISTAN 0.396D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.257D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.289D+01 :INFO : Block 2 0.628D+00 :INFO : Block 3 0.171D+01 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 199 :INFO : Reduction 0.7488 Expected 0.1356 Next 0.1879 All 0.7129 :INFO : Bounds 0.726D-01 0.200D+00 0.532D+00 0.726D-01 :DIRM : MEMORY 8/8 RESCALE 4.659 RED 0.749 PRED 0.136 NEXT 0.188 :INFO : DMIXM and Projections 0.726D-01 0.188D+00 :DIRP : |BROYD|= 0.104D-03 |PRATT|= 0.677D-04 ANGLE= 40.4 DEGREES :DIRB : |BROYD|= 0.485D-03 |PRATT|= 0.361D-03 ANGLE= 29.9 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167089 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484903 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431553 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.629529 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.287 0.000 0.000 367.287 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.287 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.287000000 partial forces ------- FeSe.scf0 -------- --------- :ITE223:223. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31467E+00 :EFG001: EFG = 0.47023 *10**21 V / m**2 V20 TOT/SRF= 0.40723 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23511 0.00000 0.00000 -0.23511 0.00000 0.00000 0.00000 -0.23511 0.00000 0.00000 -0.23511 0.00000 0.00000 0.00000 0.47023 0.00000 0.00000 0.47023 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.44335 *10**21 V / m**2 V20 TOT/SRF= -3.84805 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22167 0.00000 0.00000 2.22167 0.00000 0.00000 0.00000 2.22167 0.00000 0.00000 2.22167 0.00000 0.00000 0.00000 -4.44335 0.00000 0.00000 -4.44335 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.593 0.000 0.000 1790.593 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487361E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487361E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460279E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460279E-03 :DEN : DENSITY INTEGRALS = -6223.869385 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65660 0.65096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65660 -0.76833 v5,v5c,v5x 0.17183 0.65096 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75322 -0.67781 v5,v5c,v5x 0.07541 0.75322 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693807 -3.5693807 -3.5609056 -3.5609056 -3.5575061 :EIG00006: -3.5556249 -3.1244121 -3.1243516 -3.1239030 -3.1238821 :EIG00011: -3.1234012 -3.1234012 -3.1233536 -3.1233536 -3.1226640 :EIG00016: -3.1226207 -0.6613414 -0.5701402 -0.0390351 0.0790809 :EIG00021: 0.0954928 0.0954928 0.1523706 0.1592991 0.1592991 :EIG00026: 0.2853554 0.2878319 0.3305056 0.3455541 0.3455541 :EIG00031: 0.3795495 0.4271799 0.5278235 0.5278235 0.5880330 :EIG00036: 0.7364025 0.7983409 0.8923260 0.8923260 0.9149930 :EIG00041: 1.2863502 1.3448274 1.3572783 1.3694924 1.3755206 :EIG00046: 1.3796299 1.3796299 1.4297732 1.4671800 1.4671800 :EIG00051: 1.5864221 1.5864221 1.6773696 1.7094279 1.8899656 :EIG00056: 1.9657721 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082646 0.146895 2.00000000 :BAN00023: 23 0.101117 0.159656 2.00000000 :BAN00024: 24 0.121888 0.179514 2.00000000 :BAN00025: 25 0.157492 0.241768 2.00000000 :BAN00026: 26 0.202931 0.289193 2.00000000 :BAN00027: 27 0.223836 0.300930 2.00000000 :BAN00028: 28 0.226033 0.330506 1.99935634 :BAN00029: 29 0.269992 0.359409 1.92616980 :BAN00030: 30 0.269992 0.359409 1.85898673 :BAN00031: 31 0.307376 0.454382 0.11877541 :BAN00032: 32 0.307641 0.455589 0.09671172 :BAN00033: 33 0.393890 0.527824 0.00000000 :BAN00034: 34 0.393890 0.527824 0.00000000 :BAN00035: 35 0.588033 0.851760 0.00000000 :BAN00036: 36 0.695181 0.862251 0.00000000 :BAN00037: 37 0.771451 0.970840 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83028 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049294 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1832 0.0345 2.1280 4.3101 0.0000 1.3834 1.2373 1.2375 2.3249 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3908 0.1033 6.1270 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.559199 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643516 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1027 0.0779 2.1690 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.486014 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168124365 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5419914699 = 26.1904331255 sum_i Sigma_oo(i)*n(i)/2= 81.9572668328 *n/2= 82.0031214481 :EORB -0.655774068846 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460268178 Ry :2S 001: 2S -59.384812153 Ry :2PP001: 2P* -51.086955251 Ry :2P 001: 2P -50.169538781 Ry :3S 001: 3S -6.055653940 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.366 0.000 0.000 -1423.366 :1S 002: 1S -918.028436575 Ry :2S 002: 2S -117.294112589 Ry :2PP002: 2P* -105.141710098 Ry :2P 002: 2P -102.072328288 Ry :3S 002: 3S -14.906851942 Ry :3PP002: 3P* -10.751549672 Ry :3P 002: 3P -10.319988880 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800413 0.000000 14883.075362 14888.875776 :RTO002: 2 54.279231 0.000000 39112.309188 39166.588419 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143384 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483607 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431186 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167089 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484903 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431553 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002924 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000451 :DIS : CHARGE DISTANCE ( 0.0002924 for atom 1 spin 1) 0.0001688 :BIG check (qbig,qrms,qtot) 0.975D-04 0.148D-03 0.169D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77574 DISTAN 0.359D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.222D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.289D+01 :INFO : Block 2 0.629D+00 :INFO : Block 3 0.168D+01 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 200 :INFO : Reduction 0.8851 Expected 0.1879 Next 0.1787 All 0.8647 :INFO : Bounds 0.840D-01 0.200D+00 0.560D+00 0.840D-01 :DIRM : MEMORY 8/8 RESCALE 4.653 RED 0.885 PRED 0.188 NEXT 0.179 :INFO : DMIXM and Projections 0.840D-01 0.179D+00 :DIRP : |BROYD|= 0.256D-03 |PRATT|= 0.709D-04 ANGLE= 44.0 DEGREES :DIRB : |BROYD|= 0.133D-02 |PRATT|= 0.361D-03 ANGLE= 32.5 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167953 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484756 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431268 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.629533 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.227 0.000 0.000 367.227 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.227 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.227000000 partial forces ------- FeSe.scf0 -------- --------- :ITE224:224. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.47092 *10**21 V / m**2 V20 TOT/SRF= 0.40783 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23546 0.00000 0.00000 -0.23546 0.00000 0.00000 0.00000 -0.23546 0.00000 0.00000 -0.23546 0.00000 0.00000 0.00000 0.47092 0.00000 0.00000 0.47092 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.44368 *10**21 V / m**2 V20 TOT/SRF= -3.84834 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22184 0.00000 0.00000 2.22184 0.00000 0.00000 0.00000 2.22184 0.00000 0.00000 2.22184 0.00000 0.00000 0.00000 -4.44368 0.00000 0.00000 -4.44368 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.075 0.000 0.000 1790.075 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486909E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486909E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460833E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460833E-03 :DEN : DENSITY INTEGRALS = -6223.867730 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65660 0.65095 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65660 -0.76833 v5,v5c,v5x 0.17182 0.65095 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693947 -3.5693947 -3.5609199 -3.5609199 -3.5575285 :EIG00006: -3.5556474 -3.1244246 -3.1243641 -3.1239155 -3.1238946 :EIG00011: -3.1234141 -3.1234141 -3.1233666 -3.1233666 -3.1226770 :EIG00016: -3.1226338 -0.6613420 -0.5701418 -0.0390378 0.0790787 :EIG00021: 0.0954866 0.0954866 0.1523634 0.1592963 0.1592963 :EIG00026: 0.2853415 0.2878179 0.3304976 0.3455425 0.3455425 :EIG00031: 0.3795371 0.4271744 0.5278138 0.5278138 0.5880369 :EIG00036: 0.7364044 0.7983365 0.8923258 0.8923258 0.9149918 :EIG00041: 1.2863444 1.3448244 1.3572772 1.3694895 1.3755227 :EIG00046: 1.3796347 1.3796347 1.4297745 1.4671787 1.4671787 :EIG00051: 1.5864181 1.5864181 1.6773819 1.7094297 1.8899754 :EIG00056: 1.9657673 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082640 0.146893 2.00000000 :BAN00023: 23 0.101114 0.159649 2.00000000 :BAN00024: 24 0.121883 0.179510 2.00000000 :BAN00025: 25 0.157489 0.241758 2.00000000 :BAN00026: 26 0.202920 0.289179 2.00000000 :BAN00027: 27 0.223830 0.300917 2.00000000 :BAN00028: 28 0.226026 0.330498 1.99934529 :BAN00029: 29 0.269980 0.359399 1.92617115 :BAN00030: 30 0.269980 0.359399 1.85900324 :BAN00031: 31 0.307361 0.454373 0.11877507 :BAN00032: 32 0.307626 0.455580 0.09670525 :BAN00033: 33 0.393876 0.527814 0.00000000 :BAN00034: 34 0.393876 0.527814 0.00000000 :BAN00035: 35 0.588037 0.851760 0.00000000 :BAN00036: 36 0.695180 0.862250 0.00000000 :BAN00037: 37 0.771446 0.970836 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83027 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049348 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1832 0.0345 2.1280 4.3101 0.0000 1.3834 1.2373 1.2375 2.3250 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1033 6.1271 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.556498 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643506 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7293 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: 0.1027 0.0779 2.1690 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.486154 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168749337 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5419914699 = 26.1904331255 sum_i Sigma_oo(i)*n(i)/2= 81.9572668328 *n/2= 82.0031214481 :EORB -0.655774068846 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460284772 Ry :2S 001: 2S -59.384834768 Ry :2PP001: 2P* -51.086977205 Ry :2P 001: 2P -50.169560790 Ry :3S 001: 3S -6.055672155 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.096 0.000 0.000 -1423.096 :1S 002: 1S -918.028456579 Ry :2S 002: 2S -117.294128255 Ry :2PP002: 2P* -105.141726330 Ry :2P 002: 2P -102.072344440 Ry :3S 002: 3S -14.906865257 Ry :3PP002: 3P* -10.751562955 Ry :3P 002: 3P -10.320002117 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800356 0.000000 14883.075841 14888.876197 :RTO002: 2 54.279347 0.000000 39112.309247 39166.588595 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142486 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484153 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431089 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167953 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484756 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431268 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001696 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000269 :DIS : CHARGE DISTANCE ( 0.0001696 for atom 1 spin 1) 0.0000983 :BIG check (qbig,qrms,qtot) 0.565D-04 0.859D-04 0.983D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77576 DISTAN 0.284D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.131D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.284D+01 :INFO : Block 2 0.631D+00 :INFO : Block 3 0.166D+01 :INFO : Dynamic rescale 0.455D+01 :INFO : Number of Memory Steps 8 Skipping 201 :INFO : Reduction 0.6980 Expected 0.1787 Next 0.2609 All 0.5991 :INFO : Bounds 0.140D+00 0.200D+00 0.383D+00 0.140D+00 :DIRM : MEMORY 8/8 RESCALE 4.551 RED 0.698 PRED 0.179 NEXT 0.261 :INFO : DMIXM and Projections 0.140D+00 0.261D+00 :DIRP : |BROYD|= 0.157D-03 |PRATT|= 0.915D-04 ANGLE= 42.4 DEGREES :DIRB : |BROYD|= 0.704D-03 |PRATT|= 0.361D-03 ANGLE= 34.2 DEGREES MSEC1 MIXING SCHEME WITH 0.140 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168334 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484703 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431130 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.629545 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.979 0.000 0.000 366.979 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.979 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.979000000 partial forces ------- FeSe.scf0 -------- --------- :ITE225:225. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.47086 *10**21 V / m**2 V20 TOT/SRF= 0.40778 -0.05016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23543 0.00000 0.00000 -0.23543 0.00000 0.00000 0.00000 -0.23543 0.00000 0.00000 -0.23543 0.00000 0.00000 0.00000 0.47086 0.00000 0.00000 0.47086 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.44660 *10**21 V / m**2 V20 TOT/SRF= -3.85086 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22330 0.00000 0.00000 2.22330 0.00000 0.00000 0.00000 2.22330 0.00000 0.00000 2.22330 0.00000 0.00000 0.00000 -4.44660 0.00000 0.00000 -4.44660 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.908 0.000 0.000 1789.908 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486663E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486663E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461146E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461146E-03 :DEN : DENSITY INTEGRALS = -6223.866931 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65660 0.65095 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42494 -0.65660 -0.76834 v5,v5c,v5x 0.17182 0.65095 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694032 -3.5694032 -3.5609284 -3.5609284 -3.5575378 :EIG00006: -3.5556567 -3.1244306 -3.1243701 -3.1239216 -3.1239007 :EIG00011: -3.1234198 -3.1234198 -3.1233722 -3.1233722 -3.1226826 :EIG00016: -3.1226393 -0.6613421 -0.5701422 -0.0390395 0.0790760 :EIG00021: 0.0954836 0.0954836 0.1523571 0.1592950 0.1592950 :EIG00026: 0.2853357 0.2878124 0.3304914 0.3455368 0.3455368 :EIG00031: 0.3795287 0.4271729 0.5278099 0.5278099 0.5880394 :EIG00036: 0.7364053 0.7983350 0.8923248 0.8923248 0.9149923 :EIG00041: 1.2863429 1.3448240 1.3572772 1.3694884 1.3755242 :EIG00046: 1.3796362 1.3796362 1.4297751 1.4671794 1.4671794 :EIG00051: 1.5864172 1.5864172 1.6773916 1.7094311 1.8899826 :EIG00056: 1.9657644 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082637 0.146892 2.00000000 :BAN00023: 23 0.101111 0.159643 2.00000000 :BAN00024: 24 0.121880 0.179508 2.00000000 :BAN00025: 25 0.157488 0.241752 2.00000000 :BAN00026: 26 0.202914 0.289173 2.00000000 :BAN00027: 27 0.223826 0.300912 2.00000000 :BAN00028: 28 0.226022 0.330491 1.99934774 :BAN00029: 29 0.269974 0.359393 1.92616841 :BAN00030: 30 0.269974 0.359393 1.85901095 :BAN00031: 31 0.307354 0.454369 0.11877178 :BAN00032: 32 0.307619 0.455576 0.09670112 :BAN00033: 33 0.393869 0.527810 0.00000000 :BAN00034: 34 0.393869 0.527810 0.00000000 :BAN00035: 35 0.588039 0.851760 0.00000000 :BAN00036: 36 0.695181 0.862250 0.00000000 :BAN00037: 37 0.771445 0.970834 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049383 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1833 0.0345 2.1280 4.3101 0.0000 1.3834 1.2373 1.2375 2.3250 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1033 6.1271 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.556049 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643496 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7293 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: 0.1027 0.0779 2.1690 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.485947 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169060802 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5419914699 = 26.1904331255 sum_i Sigma_oo(i)*n(i)/2= 81.9572668328 *n/2= 82.0031214481 :EORB -0.655774068846 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460291238 Ry :2S 001: 2S -59.384844850 Ry :2PP001: 2P* -51.086986858 Ry :2P 001: 2P -50.169570480 Ry :3S 001: 3S -6.055681517 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.012 0.000 0.000 -1423.012 :1S 002: 1S -918.028467235 Ry :2S 002: 2S -117.294136527 Ry :2PP002: 2P* -105.141734940 Ry :2P 002: 2P -102.072353002 Ry :3S 002: 3S -14.906871337 Ry :3PP002: 3P* -10.751569018 Ry :3P 002: 3P -10.320008138 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800347 0.000000 14883.076086 14888.876433 :RTO002: 2 54.279412 0.000000 39112.309301 39166.588713 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141999 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484500 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430986 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168334 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484703 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431130 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001128 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000202 :DIS : CHARGE DISTANCE ( 0.0001128 for atom 1 spin 1) 0.0000665 :BIG check (qbig,qrms,qtot) 0.376D-04 0.573D-04 0.665D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77577 DISTAN 0.236D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.861D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.274D+01 :INFO : Block 2 0.634D+00 :INFO : Block 3 0.163D+01 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 202 :INFO : Reduction 0.7499 Expected 0.2609 Next 0.2102 All 0.6688 :INFO : Bounds 0.200D+00 0.200D+00 0.476D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.379 RED 0.750 PRED 0.261 NEXT 0.210 :INFO : DMIXM and Projections 0.200D+00 0.210D+00 :DIRP : |BROYD|= 0.253D-03 |PRATT|= 0.105D-03 ANGLE= 25.3 DEGREES :DIRB : |BROYD|= 0.331D-03 |PRATT|= 0.344D-03 ANGLE= 56.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168002 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484886 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431113 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.629553 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.896 0.000 0.000 366.896 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.896 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.896000000 partial forces ------- FeSe.scf0 -------- --------- :ITE226:226. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.47150 *10**21 V / m**2 V20 TOT/SRF= 0.40833 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23575 0.00000 0.00000 -0.23575 0.00000 0.00000 0.00000 -0.23575 0.00000 0.00000 -0.23575 0.00000 0.00000 0.00000 0.47150 0.00000 0.00000 0.47150 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.45240 *10**21 V / m**2 V20 TOT/SRF= -3.85589 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22620 0.00000 0.00000 2.22620 0.00000 0.00000 0.00000 2.22620 0.00000 0.00000 2.22620 0.00000 0.00000 0.00000 -4.45240 0.00000 0.00000 -4.45240 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.217 0.000 0.000 1790.217 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486108E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486108E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461399E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461399E-03 :DEN : DENSITY INTEGRALS = -6223.866985 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65661 0.65096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42494 -0.65661 -0.76834 v5,v5c,v5x 0.17182 0.65096 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75322 -0.67782 v5,v5c,v5x 0.07541 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693999 -3.5693999 -3.5609251 -3.5609251 -3.5575310 :EIG00006: -3.5556499 -3.1244338 -3.1243733 -3.1239249 -3.1239040 :EIG00011: -3.1234218 -3.1234218 -3.1233742 -3.1233742 -3.1226840 :EIG00016: -3.1226407 -0.6613426 -0.5701423 -0.0390399 0.0790754 :EIG00021: 0.0954850 0.0954850 0.1523568 0.1592955 0.1592955 :EIG00026: 0.2853411 0.2878176 0.3304932 0.3455397 0.3455397 :EIG00031: 0.3795304 0.4271762 0.5278127 0.5278127 0.5880409 :EIG00036: 0.7364081 0.7983361 0.8923232 0.8923232 0.9149932 :EIG00041: 1.2863459 1.3448260 1.3572769 1.3694882 1.3755252 :EIG00046: 1.3796349 1.3796349 1.4297731 1.4671817 1.4671817 :EIG00051: 1.5864197 1.5864197 1.6774048 1.7094321 1.8899914 :EIG00056: 1.9657640 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082639 0.146892 2.00000000 :BAN00023: 23 0.101111 0.159642 2.00000000 :BAN00024: 24 0.121880 0.179509 2.00000000 :BAN00025: 25 0.157489 0.241753 2.00000000 :BAN00026: 26 0.202917 0.289179 2.00000000 :BAN00027: 27 0.223826 0.300918 2.00000000 :BAN00028: 28 0.226024 0.330493 1.99934942 :BAN00029: 29 0.269977 0.359396 1.92616533 :BAN00030: 30 0.269977 0.359396 1.85900765 :BAN00031: 31 0.307358 0.454372 0.11876796 :BAN00032: 32 0.307623 0.455579 0.09670070 :BAN00033: 33 0.393872 0.527813 0.00000000 :BAN00034: 34 0.393872 0.527813 0.00000000 :BAN00035: 35 0.588041 0.851759 0.00000000 :BAN00036: 36 0.695185 0.862252 0.00000000 :BAN00037: 37 0.771446 0.970835 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049372 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1833 0.0345 2.1280 4.3101 0.0000 1.3834 1.2373 1.2376 2.3250 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1033 6.1271 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.556907 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643498 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7294 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: 0.1027 0.0779 2.1690 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.485531 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169018607 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5419914699 = 26.1904331255 sum_i Sigma_oo(i)*n(i)/2= 81.9572668328 *n/2= 82.0031214481 :EORB -0.655774068846 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460279092 Ry :2S 001: 2S -59.384836503 Ry :2PP001: 2P* -51.086978016 Ry :2P 001: 2P -50.169561683 Ry :3S 001: 3S -6.055676769 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.182 0.000 0.000 -1423.182 :1S 002: 1S -918.028475510 Ry :2S 002: 2S -117.294143868 Ry :2PP002: 2P* -105.141742532 Ry :2P 002: 2P -102.072360557 Ry :3S 002: 3S -14.906873781 Ry :3PP002: 3P* -10.751571454 Ry :3P 002: 3P -10.320010479 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800373 0.000000 14883.075922 14888.876295 :RTO002: 2 54.279442 0.000000 39112.309464 39166.588906 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142173 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484391 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431008 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168002 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484886 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431113 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001320 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000132 :DIS : CHARGE DISTANCE ( 0.0001320 for atom 1 spin 1) 0.0000726 :BIG check (qbig,qrms,qtot) 0.440D-04 0.663D-04 0.726D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.142D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.903D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.273D+01 :INFO : Block 2 0.634D+00 :INFO : Block 3 0.163D+01 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 203 :INFO : Reduction 0.8551 Expected 0.2102 Next 0.0854 All 1.0162 :INFO : Bounds 0.200D+00 0.200D+00 0.117D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.362 RED 0.855 PRED 0.210 NEXT 0.085 :INFO : DMIXM and Projections 0.200D+00 0.854D-01 :DIRP : |BROYD|= 0.140D-03 |PRATT|= 0.627D-04 ANGLE= 31.5 DEGREES :DIRB : |BROYD|= 0.308D-03 |PRATT|= 0.349D-03 ANGLE= 40.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167988 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484953 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431053 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.629550 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.035 0.000 0.000 367.035 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.035 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.035000000 partial forces ------- FeSe.scf0 -------- --------- :ITE227:227. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.47257 *10**21 V / m**2 V20 TOT/SRF= 0.40926 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23629 0.00000 0.00000 -0.23629 0.00000 0.00000 0.00000 -0.23629 0.00000 0.00000 -0.23629 0.00000 0.00000 0.00000 0.47257 0.00000 0.00000 0.47257 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.45492 *10**21 V / m**2 V20 TOT/SRF= -3.85807 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22746 0.00000 0.00000 2.22746 0.00000 0.00000 0.00000 2.22746 0.00000 0.00000 2.22746 0.00000 0.00000 0.00000 -4.45492 0.00000 0.00000 -4.45492 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.255 0.000 0.000 1790.255 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485457E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485457E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461593E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461593E-03 :DEN : DENSITY INTEGRALS = -6223.866654 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65660 0.65096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42495 -0.65660 -0.76834 v5,v5c,v5x 0.17182 0.65096 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694031 -3.5694031 -3.5609283 -3.5609283 -3.5575352 :EIG00006: -3.5556541 -3.1244366 -3.1243761 -3.1239278 -3.1239069 :EIG00011: -3.1234241 -3.1234241 -3.1233765 -3.1233765 -3.1226861 :EIG00016: -3.1226428 -0.6613433 -0.5701432 -0.0390405 0.0790746 :EIG00021: 0.0954833 0.0954833 0.1523548 0.1592944 0.1592944 :EIG00026: 0.2853386 0.2878154 0.3304910 0.3455371 0.3455371 :EIG00031: 0.3795277 0.4271760 0.5278105 0.5278105 0.5880418 :EIG00036: 0.7364084 0.7983349 0.8923227 0.8923227 0.9149923 :EIG00041: 1.2863453 1.3448258 1.3572762 1.3694867 1.3755255 :EIG00046: 1.3796354 1.3796354 1.4297721 1.4671814 1.4671814 :EIG00051: 1.5864192 1.5864192 1.6774109 1.7094319 1.8899957 :EIG00056: 1.9657622 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082637 0.146891 2.00000000 :BAN00023: 23 0.101110 0.159640 2.00000000 :BAN00024: 24 0.121879 0.179508 2.00000000 :BAN00025: 25 0.157487 0.241751 2.00000000 :BAN00026: 26 0.202915 0.289176 2.00000000 :BAN00027: 27 0.223824 0.300916 2.00000000 :BAN00028: 28 0.226022 0.330491 1.99935001 :BAN00029: 29 0.269975 0.359393 1.92616637 :BAN00030: 30 0.269975 0.359393 1.85901321 :BAN00031: 31 0.307355 0.454370 0.11876953 :BAN00032: 32 0.307620 0.455577 0.09670088 :BAN00033: 33 0.393870 0.527810 0.00000000 :BAN00034: 34 0.393870 0.527810 0.00000000 :BAN00035: 35 0.588042 0.851759 0.00000000 :BAN00036: 36 0.695185 0.862252 0.00000000 :BAN00037: 37 0.771445 0.970834 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049383 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1833 0.0345 2.1280 4.3101 0.0000 1.3834 1.2373 1.2376 2.3250 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1033 6.1271 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.556492 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643495 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0779 2.1690 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.485273 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169152167 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5419914699 = 26.1904331255 sum_i Sigma_oo(i)*n(i)/2= 81.9572668328 *n/2= 82.0031214481 :EORB -0.655774068846 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460281131 Ry :2S 001: 2S -59.384842102 Ry :2PP001: 2P* -51.086983232 Ry :2P 001: 2P -50.169566933 Ry :3S 001: 3S -6.055680599 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.202 0.000 0.000 -1423.202 :1S 002: 1S -918.028477888 Ry :2S 002: 2S -117.294146435 Ry :2PP002: 2P* -105.141745069 Ry :2P 002: 2P -102.072363098 Ry :3S 002: 3S -14.906876314 Ry :3PP002: 3P* -10.751573979 Ry :3P 002: 3P -10.320012999 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800362 0.000000 14883.075894 14888.876256 :RTO002: 2 54.279470 0.000000 39112.309488 39166.588958 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142005 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484502 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430981 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167988 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484953 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431053 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001023 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000097 :DIS : CHARGE DISTANCE ( 0.0001023 for atom 1 spin 1) 0.0000560 :BIG check (qbig,qrms,qtot) 0.341D-04 0.514D-04 0.560D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77562 DISTAN 0.923D-04 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.719D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.274D+01 :INFO : Block 2 0.634D+00 :INFO : Block 3 0.163D+01 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 204 :INFO : Reduction 0.7264 Expected 0.0854 Next 0.0630 All 0.7920 :INFO : Bounds 0.253D+00 0.200D+00 0.159D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.375 RED 0.726 PRED 0.085 NEXT 0.063 :INFO : DMIXM and Projections 0.200D+00 0.630D-01 :DIRP : |BROYD|= 0.546D-04 |PRATT|= 0.408D-04 ANGLE= 24.3 DEGREES :DIRB : |BROYD|= 0.286D-03 |PRATT|= 0.276D-03 ANGLE= 34.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168172 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484935 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430979 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.629551 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.053 0.000 0.000 367.053 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.053 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.053000000 partial forces ------- FeSe.scf0 -------- --------- :ITE228:228. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.47296 *10**21 V / m**2 V20 TOT/SRF= 0.40959 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23648 0.00000 0.00000 -0.23648 0.00000 0.00000 0.00000 -0.23648 0.00000 0.00000 -0.23648 0.00000 0.00000 0.00000 0.47296 0.00000 0.00000 0.47296 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.45591 *10**21 V / m**2 V20 TOT/SRF= -3.85893 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22796 0.00000 0.00000 2.22796 0.00000 0.00000 0.00000 2.22796 0.00000 0.00000 2.22796 0.00000 0.00000 0.00000 -4.45591 0.00000 0.00000 -4.45591 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.157 0.000 0.000 1790.157 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485127E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485127E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461718E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461718E-03 :DEN : DENSITY INTEGRALS = -6223.866275 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65660 0.65096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42495 -0.65660 -0.76834 v5,v5c,v5x 0.17182 0.65096 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694079 -3.5694079 -3.5609331 -3.5609331 -3.5575414 :EIG00006: -3.5556603 -3.1244388 -3.1243783 -3.1239300 -3.1239091 :EIG00011: -3.1234261 -3.1234261 -3.1233785 -3.1233785 -3.1226880 :EIG00016: -3.1226447 -0.6613437 -0.5701439 -0.0390412 0.0790735 :EIG00021: 0.0954813 0.0954813 0.1523521 0.1592932 0.1592932 :EIG00026: 0.2853347 0.2878116 0.3304878 0.3455335 0.3455335 :EIG00031: 0.3795236 0.4271745 0.5278075 0.5278075 0.5880424 :EIG00036: 0.7364080 0.7983336 0.8923225 0.8923225 0.9149918 :EIG00041: 1.2863439 1.3448254 1.3572759 1.3694857 1.3755257 :EIG00046: 1.3796364 1.3796364 1.4297722 1.4671808 1.4671808 :EIG00051: 1.5864181 1.5864181 1.6774127 1.7094319 1.8899971 :EIG00056: 1.9657607 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082635 0.146890 2.00000000 :BAN00023: 23 0.101109 0.159638 2.00000000 :BAN00024: 24 0.121877 0.179506 2.00000000 :BAN00025: 25 0.157486 0.241747 2.00000000 :BAN00026: 26 0.202912 0.289172 2.00000000 :BAN00027: 27 0.223822 0.300913 2.00000000 :BAN00028: 28 0.226020 0.330488 1.99934959 :BAN00029: 29 0.269971 0.359390 1.92616575 :BAN00030: 30 0.269971 0.359390 1.85901680 :BAN00031: 31 0.307350 0.454367 0.11876890 :BAN00032: 32 0.307616 0.455574 0.09669896 :BAN00033: 33 0.393866 0.527807 0.00000000 :BAN00034: 34 0.393866 0.527807 0.00000000 :BAN00035: 35 0.588042 0.851758 0.00000000 :BAN00036: 36 0.695184 0.862251 0.00000000 :BAN00037: 37 0.771444 0.970833 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42132 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049400 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1833 0.0345 2.1280 4.3101 0.0000 1.3834 1.2373 1.2376 2.3250 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1033 6.1272 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.555987 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643492 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0779 2.1690 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.485163 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169312152 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5419914699 = 26.1904331255 sum_i Sigma_oo(i)*n(i)/2= 81.9572668328 *n/2= 82.0031214481 :EORB -0.655774068846 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460288507 Ry :2S 001: 2S -59.384850606 Ry :2PP001: 2P* -51.086991648 Ry :2P 001: 2P -50.169575355 Ry :3S 001: 3S -6.055686261 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.148 0.000 0.000 -1423.148 :1S 002: 1S -918.028477814 Ry :2S 002: 2S -117.294146598 Ry :2PP002: 2P* -105.141745139 Ry :2P 002: 2P -102.072363180 Ry :3S 002: 3S -14.906878429 Ry :3PP002: 3P* -10.751576088 Ry :3P 002: 3P -10.320015140 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800347 0.000000 14883.076011 14888.876358 :RTO002: 2 54.279505 0.000000 39112.309431 39166.588936 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141740 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484671 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430944 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168172 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484935 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430979 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000663 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000049 :DIS : CHARGE DISTANCE ( 0.0000663 for atom 1 spin 1) 0.0000356 :BIG check (qbig,qrms,qtot) 0.221D-04 0.332D-04 0.356D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77562 DISTAN 0.663D-04 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.489D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.274D+01 :INFO : Block 2 0.633D+00 :INFO : Block 3 0.165D+01 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 205 :INFO : Reduction 0.6996 Expected 0.0630 Next 0.0843 All 0.6814 :INFO : Bounds 0.294D+00 0.200D+00 0.119D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.383 RED 0.700 PRED 0.063 NEXT 0.084 :INFO : DMIXM and Projections 0.200D+00 0.843D-01 :DIRP : |BROYD|= 0.375D-04 |PRATT|= 0.293D-04 ANGLE= 21.2 DEGREES :DIRB : |BROYD|= 0.200D-03 |PRATT|= 0.188D-03 ANGLE= 32.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168265 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484936 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430932 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.629555 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.009 0.000 0.000 367.009 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.009 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.009000000 partial forces ------- FeSe.scf0 -------- --------- :ITE229:229. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.47330 *10**21 V / m**2 V20 TOT/SRF= 0.40989 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23665 0.00000 0.00000 -0.23665 0.00000 0.00000 0.00000 -0.23665 0.00000 0.00000 -0.23665 0.00000 0.00000 0.00000 0.47330 0.00000 0.00000 0.47330 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.45598 *10**21 V / m**2 V20 TOT/SRF= -3.85899 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22799 0.00000 0.00000 2.22799 0.00000 0.00000 0.00000 2.22799 0.00000 0.00000 2.22799 0.00000 0.00000 0.00000 -4.45598 0.00000 0.00000 -4.45598 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.128 0.000 0.000 1790.128 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484878E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484878E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461839E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461839E-03 :DEN : DENSITY INTEGRALS = -6223.866034 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65660 0.65096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42495 -0.65660 -0.76834 v5,v5c,v5x 0.17182 0.65096 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694100 -3.5694100 -3.5609353 -3.5609353 -3.5575454 :EIG00006: -3.5556643 -3.1244403 -3.1243798 -3.1239315 -3.1239106 :EIG00011: -3.1234276 -3.1234276 -3.1233801 -3.1233801 -3.1226896 :EIG00016: -3.1226463 -0.6613441 -0.5701445 -0.0390417 0.0790731 :EIG00021: 0.0954800 0.0954800 0.1523510 0.1592925 0.1592925 :EIG00026: 0.2853322 0.2878092 0.3304865 0.3455315 0.3455315 :EIG00031: 0.3795217 0.4271738 0.5278058 0.5278058 0.5880427 :EIG00036: 0.7364079 0.7983328 0.8923224 0.8923224 0.9149913 :EIG00041: 1.2863431 1.3448252 1.3572756 1.3694851 1.3755259 :EIG00046: 1.3796370 1.3796370 1.4297721 1.4671805 1.4671805 :EIG00051: 1.5864175 1.5864175 1.6774142 1.7094317 1.8899982 :EIG00056: 1.9657599 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082634 0.146890 2.00000000 :BAN00023: 23 0.101108 0.159637 2.00000000 :BAN00024: 24 0.121876 0.179505 2.00000000 :BAN00025: 25 0.157486 0.241746 2.00000000 :BAN00026: 26 0.202910 0.289170 2.00000000 :BAN00027: 27 0.223821 0.300910 2.00000000 :BAN00028: 28 0.226018 0.330487 1.99934704 :BAN00029: 29 0.269969 0.359388 1.92616631 :BAN00030: 30 0.269969 0.359388 1.85901979 :BAN00031: 31 0.307348 0.454366 0.11876895 :BAN00032: 32 0.307613 0.455573 0.09669792 :BAN00033: 33 0.393863 0.527806 0.00000000 :BAN00034: 34 0.393863 0.527806 0.00000000 :BAN00035: 35 0.588043 0.851758 0.00000000 :BAN00036: 36 0.695184 0.862251 0.00000000 :BAN00037: 37 0.771444 0.970832 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42132 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049409 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1833 0.0345 2.1280 4.3101 0.0000 1.3834 1.2373 1.2376 2.3250 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1033 6.1272 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.555432 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643490 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0779 2.1690 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.485143 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169407488 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5419914699 = 26.1904331255 sum_i Sigma_oo(i)*n(i)/2= 81.9572668328 *n/2= 82.0031214481 :EORB -0.655774068846 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460292804 Ry :2S 001: 2S -59.384855405 Ry :2PP001: 2P* -51.086996417 Ry :2P 001: 2P -50.169580126 Ry :3S 001: 3S -6.055689264 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.132 0.000 0.000 -1423.132 :1S 002: 1S -918.028478758 Ry :2S 002: 2S -117.294147442 Ry :2PP002: 2P* -105.141745969 Ry :2P 002: 2P -102.072364012 Ry :3S 002: 3S -14.906880016 Ry :3PP002: 3P* -10.751577672 Ry :3P 002: 3P -10.320016737 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800338 0.000000 14883.076072 14888.876410 :RTO002: 2 54.279528 0.000000 39112.309409 39166.588936 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141594 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484758 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430930 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168265 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484936 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430932 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000468 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000024 :DIS : CHARGE DISTANCE ( 0.0000468 for atom 1 spin 1) 0.0000246 :BIG check (qbig,qrms,qtot) 0.156D-04 0.234D-04 0.246D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77561 DISTAN 0.484D-04 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.345D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.290D+01 :INFO : Block 2 0.614D+00 :INFO : Block 3 0.210D+01 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 206 :INFO : Reduction 0.7173 Expected 0.0843 Next 0.1072 All 0.7052 :INFO : Bounds 0.284D+00 0.200D+00 0.932D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.739 RED 0.717 PRED 0.084 NEXT 0.107 :INFO : DMIXM and Projections 0.200D+00 0.107D+00 :DIRP : |BROYD|= 0.998D-04 |PRATT|= 0.232D-04 ANGLE= 18.6 DEGREES :DIRB : |BROYD|= 0.470D-03 |PRATT|= 0.133D-03 ANGLE= 32.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168421 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484951 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430839 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.629558 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.996 0.000 0.000 366.996 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.996 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.996000000 partial forces ------- FeSe.scf0 -------- --------- :ITE230:230. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31470E+00 :EFG001: EFG = 0.47414 *10**21 V / m**2 V20 TOT/SRF= 0.41062 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23707 0.00000 0.00000 -0.23707 0.00000 0.00000 0.00000 -0.23707 0.00000 0.00000 -0.23707 0.00000 0.00000 0.00000 0.47414 0.00000 0.00000 0.47414 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.45563 *10**21 V / m**2 V20 TOT/SRF= -3.85869 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22782 0.00000 0.00000 2.22782 0.00000 0.00000 0.00000 2.22782 0.00000 0.00000 2.22782 0.00000 0.00000 0.00000 -4.45563 0.00000 0.00000 -4.45563 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.082 0.000 0.000 1790.082 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484213E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484213E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462162E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462162E-03 :DEN : DENSITY INTEGRALS = -6223.865496 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65660 0.65096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42495 -0.65660 -0.76835 v5,v5c,v5x 0.17181 0.65096 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694147 -3.5694147 -3.5609400 -3.5609400 -3.5575544 :EIG00006: -3.5556733 -3.1244433 -3.1243829 -3.1239346 -3.1239137 :EIG00011: -3.1234309 -3.1234309 -3.1233834 -3.1233834 -3.1226929 :EIG00016: -3.1226496 -0.6613449 -0.5701456 -0.0390427 0.0790724 :EIG00021: 0.0954773 0.0954773 0.1523487 0.1592910 0.1592910 :EIG00026: 0.2853265 0.2878039 0.3304841 0.3455269 0.3455269 :EIG00031: 0.3795179 0.4271723 0.5278021 0.5278021 0.5880434 :EIG00036: 0.7364079 0.7983309 0.8923223 0.8923223 0.9149900 :EIG00041: 1.2863412 1.3448246 1.3572750 1.3694838 1.3755263 :EIG00046: 1.3796381 1.3796381 1.4297719 1.4671798 1.4671798 :EIG00051: 1.5864162 1.5864162 1.6774178 1.7094314 1.8900008 :EIG00056: 1.9657580 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082632 0.146889 2.00000000 :BAN00023: 23 0.101107 0.159634 2.00000000 :BAN00024: 24 0.121874 0.179504 2.00000000 :BAN00025: 25 0.157484 0.241742 2.00000000 :BAN00026: 26 0.202906 0.289164 2.00000000 :BAN00027: 27 0.223819 0.300906 2.00000000 :BAN00028: 28 0.226015 0.330484 1.99934020 :BAN00029: 29 0.269965 0.359384 1.92616794 :BAN00030: 30 0.269965 0.359384 1.85902701 :BAN00031: 31 0.307342 0.454363 0.11876927 :BAN00032: 32 0.307608 0.455569 0.09669558 :BAN00033: 33 0.393858 0.527802 0.00000000 :BAN00034: 34 0.393858 0.527802 0.00000000 :BAN00035: 35 0.588043 0.851758 0.00000000 :BAN00036: 36 0.695183 0.862251 0.00000000 :BAN00037: 37 0.771443 0.970831 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83025 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42132 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049429 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1833 0.0345 2.1280 4.3101 0.0000 1.3834 1.2373 1.2376 2.3250 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1033 6.1272 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.554031 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643486 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0779 2.1690 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.485097 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169612200 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5419914699 = 26.1904331255 sum_i Sigma_oo(i)*n(i)/2= 81.9572668328 *n/2= 82.0031214481 :EORB -0.655774068846 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460301690 Ry :2S 001: 2S -59.384866002 Ry :2PP001: 2P* -51.087006880 Ry :2P 001: 2P -50.169590600 Ry :3S 001: 3S -6.055695883 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.108 0.000 0.000 -1423.108 :1S 002: 1S -918.028481905 Ry :2S 002: 2S -117.294150003 Ry :2PP002: 2P* -105.141748574 Ry :2P 002: 2P -102.072366610 Ry :3S 002: 3S -14.906883324 Ry :3PP002: 3P* -10.751580977 Ry :3P 002: 3P -10.320020056 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800318 0.000000 14883.076172 14888.876490 :RTO002: 2 54.279569 0.000000 39112.309391 39166.588960 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141283 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484956 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430888 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168421 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484951 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430839 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000034 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000047 :DIS : CHARGE DISTANCE ( 0.0000047 for atom 2 spin 1) 0.0000040 :BIG check (qbig,qrms,qtot) 0.156D-05 0.288D-05 0.403D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77560 DISTAN 0.102D-04 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.299D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.278D+01 :INFO : Block 2 0.633D+00 :INFO : Block 3 0.163D+01 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 207 :INFO : Reduction 0.1609 Expected 0.1072 Next 0.7820 All 0.0921 :INFO : Bounds 0.400D+00 0.200D+00 0.128D+00 0.128D+00 :DIRM : MEMORY 8/8 RESCALE 4.452 RED 0.161 PRED 0.107 NEXT 0.782 :INFO : DMIXM and Projections 0.128D+00 0.782D+00 :DIRP : |BROYD|= 0.846D-05 |PRATT|= 0.293D-05 ANGLE= 25.0 DEGREES :DIRB : |BROYD|= 0.194D-04 |PRATT|= 0.782D-05 ANGLE= 34.3 DEGREES MSEC1 MIXING SCHEME WITH 0.128 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168388 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484958 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430848 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.629561 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.974 0.000 0.000 366.974 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.974 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.974000000 partial forces ------- FeSe.scf0 -------- --------- :ITE231:231. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31470E+00 :EFG001: EFG = 0.47411 *10**21 V / m**2 V20 TOT/SRF= 0.41059 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23706 0.00000 0.00000 -0.23706 0.00000 0.00000 0.00000 -0.23706 0.00000 0.00000 -0.23706 0.00000 0.00000 0.00000 0.47411 0.00000 0.00000 0.47411 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.45544 *10**21 V / m**2 V20 TOT/SRF= -3.85853 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22772 0.00000 0.00000 2.22772 0.00000 0.00000 0.00000 2.22772 0.00000 0.00000 2.22772 0.00000 0.00000 0.00000 -4.45544 0.00000 0.00000 -4.45544 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.087 0.000 0.000 1790.087 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484127E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484127E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462189E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462189E-03 :DEN : DENSITY INTEGRALS = -6223.865509 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65660 0.65096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42495 -0.65660 -0.76835 v5,v5c,v5x 0.17181 0.65096 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694148 -3.5694148 -3.5609402 -3.5609402 -3.5575545 :EIG00006: -3.5556734 -3.1244428 -3.1243824 -3.1239341 -3.1239132 :EIG00011: -3.1234305 -3.1234305 -3.1233829 -3.1233829 -3.1226924 :EIG00016: -3.1226492 -0.6613447 -0.5701454 -0.0390427 0.0790724 :EIG00021: 0.0954773 0.0954773 0.1523485 0.1592911 0.1592911 :EIG00026: 0.2853264 0.2878038 0.3304840 0.3455268 0.3455268 :EIG00031: 0.3795177 0.4271723 0.5278021 0.5278021 0.5880434 :EIG00036: 0.7364079 0.7983308 0.8923223 0.8923223 0.9149900 :EIG00041: 1.2863412 1.3448246 1.3572750 1.3694838 1.3755262 :EIG00046: 1.3796381 1.3796381 1.4297720 1.4671798 1.4671798 :EIG00051: 1.5864162 1.5864162 1.6774177 1.7094313 1.8900008 :EIG00056: 1.9657579 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082632 0.146889 2.00000000 :BAN00023: 23 0.101107 0.159634 2.00000000 :BAN00024: 24 0.121874 0.179504 2.00000000 :BAN00025: 25 0.157484 0.241742 2.00000000 :BAN00026: 26 0.202906 0.289164 2.00000000 :BAN00027: 27 0.223819 0.300906 2.00000000 :BAN00028: 28 0.226015 0.330484 1.99934041 :BAN00029: 29 0.269965 0.359384 1.92616781 :BAN00030: 30 0.269965 0.359384 1.85902715 :BAN00031: 31 0.307342 0.454363 0.11876915 :BAN00032: 32 0.307607 0.455569 0.09669548 :BAN00033: 33 0.393858 0.527802 0.00000000 :BAN00034: 34 0.393858 0.527802 0.00000000 :BAN00035: 35 0.588043 0.851758 0.00000000 :BAN00036: 36 0.695183 0.862251 0.00000000 :BAN00037: 37 0.771443 0.970831 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83025 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42129 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049677 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3835 1.2376 1.2372 2.3253 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1275 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.548334 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643381 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183410.0436 0.0108 0.7442 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1689 0.0995 0.0618 0.2132 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.480146 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169754357 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5509638898 = 26.1921916652 sum_i Sigma_oo(i)*n(i)/2= 81.9676814369 *n/2= 82.0373513763 :EORB -0.659486854406 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460301951 Ry :2S 001: 2S -59.384866440 Ry :2PP001: 2P* -51.087007304 Ry :2P 001: 2P -50.169591025 Ry :3S 001: 3S -6.055696041 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.109 0.000 0.000 -1423.109 :1S 002: 1S -918.028481711 Ry :2S 002: 2S -117.294149731 Ry :2PP002: 2P* -105.141748320 Ry :2P 002: 2P -102.072366354 Ry :3S 002: 3S -14.906882831 Ry :3PP002: 3P* -10.751580487 Ry :3P 002: 3P -10.320019564 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800343 0.000000 14883.076158 14888.876500 :RTO002: 2 54.279750 0.000000 39112.309400 39166.589150 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138421 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0487437 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429838 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168388 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484958 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430848 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002679 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000905 :DIS : CHARGE DISTANCE ( 0.0002679 for atom 1 spin 1) 0.0001792 :BIG check (qbig,qrms,qtot) 0.893D-04 0.141D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77560 DISTAN 0.420D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.157D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.270D+01 :INFO : Block 2 0.638D+00 :INFO : Block 3 0.157D+01 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 208 :INFO : Reduction 47.2482 Expected 0.7820 Next 0.0180 All 51.1891 :INFO : Bounds 0.639D-01 0.200D+00 0.556D+01 0.639D-01 :DIRM : MEMORY 8/8 RESCALE 4.310 RED 47.248 PRED 0.782 NEXT 0.018 :INFO : DMIXM and Projections 0.639D-01 0.180D-01 :DIRP : |BROYD|= 0.146D-04 |PRATT|= 0.585D-04 ANGLE= 51.2 DEGREES :DIRB : |BROYD|= 0.258D-04 |PRATT|= 0.199D-03 ANGLE= 66.3 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168421 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484950 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430840 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.633425 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.978 0.000 0.000 366.978 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.978 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.978000000 partial forces ------- FeSe.scf0 -------- --------- :ITE232:232. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31470E+00 :EFG001: EFG = 0.47405 *10**21 V / m**2 V20 TOT/SRF= 0.41054 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23703 0.00000 0.00000 -0.23703 0.00000 0.00000 0.00000 -0.23703 0.00000 0.00000 -0.23703 0.00000 0.00000 0.00000 0.47405 0.00000 0.00000 0.47405 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.45588 *10**21 V / m**2 V20 TOT/SRF= -3.85890 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22794 0.00000 0.00000 2.22794 0.00000 0.00000 0.00000 2.22794 0.00000 0.00000 2.22794 0.00000 0.00000 0.00000 -4.45588 0.00000 0.00000 -4.45588 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.071 0.000 0.000 1790.071 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484255E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484255E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462158E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462158E-03 :DEN : DENSITY INTEGRALS = -6223.865507 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65660 0.65096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42495 -0.65660 -0.76835 v5,v5c,v5x 0.17181 0.65096 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694144 -3.5694144 -3.5609398 -3.5609398 -3.5575538 :EIG00006: -3.5556727 -3.1244435 -3.1243830 -3.1239348 -3.1239139 :EIG00011: -3.1234311 -3.1234311 -3.1233835 -3.1233835 -3.1226930 :EIG00016: -3.1226497 -0.6613447 -0.5701454 -0.0390427 0.0790725 :EIG00021: 0.0954776 0.0954776 0.1523488 0.1592912 0.1592912 :EIG00026: 0.2853270 0.2878043 0.3304843 0.3455272 0.3455272 :EIG00031: 0.3795180 0.4271723 0.5278023 0.5278023 0.5880436 :EIG00036: 0.7364082 0.7983310 0.8923223 0.8923223 0.9149902 :EIG00041: 1.2863413 1.3448246 1.3572750 1.3694838 1.3755264 :EIG00046: 1.3796382 1.3796382 1.4297720 1.4671799 1.4671799 :EIG00051: 1.5864162 1.5864162 1.6774184 1.7094316 1.8900012 :EIG00056: 1.9657580 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082632 0.146889 2.00000000 :BAN00023: 23 0.101107 0.159634 2.00000000 :BAN00024: 24 0.121874 0.179504 2.00000000 :BAN00025: 25 0.157484 0.241743 2.00000000 :BAN00026: 26 0.202906 0.289164 2.00000000 :BAN00027: 27 0.223820 0.300906 2.00000000 :BAN00028: 28 0.226016 0.330484 1.99934069 :BAN00029: 29 0.269965 0.359384 1.92616773 :BAN00030: 30 0.269965 0.359384 1.85902668 :BAN00031: 31 0.307343 0.454363 0.11876920 :BAN00032: 32 0.307608 0.455570 0.09669570 :BAN00033: 33 0.393859 0.527802 0.00000000 :BAN00034: 34 0.393859 0.527802 0.00000000 :BAN00035: 35 0.588044 0.851758 0.00000000 :BAN00036: 36 0.695183 0.862251 0.00000000 :BAN00037: 37 0.771443 0.970831 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83025 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42129 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049674 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3835 1.2376 1.2372 2.3253 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1275 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.548432 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643383 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183410.0436 0.0108 0.7442 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1689 0.0995 0.0618 0.2132 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.480169 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169755573 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5509638898 = 26.1921916652 sum_i Sigma_oo(i)*n(i)/2= 81.9676814369 *n/2= 82.0373513763 :EORB -0.659486854406 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460300631 Ry :2S 001: 2S -59.384865160 Ry :2PP001: 2P* -51.087006004 Ry :2P 001: 2P -50.169589727 Ry :3S 001: 3S -6.055695509 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.102 0.000 0.000 -1423.102 :1S 002: 1S -918.028482675 Ry :2S 002: 2S -117.294150584 Ry :2PP002: 2P* -105.141749190 Ry :2P 002: 2P -102.072367221 Ry :3S 002: 3S -14.906883472 Ry :3PP002: 3P* -10.751581125 Ry :3P 002: 3P -10.320020196 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800342 0.000000 14883.076172 14888.876514 :RTO002: 2 54.279758 0.000000 39112.309405 39166.589162 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138439 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0487413 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429853 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168421 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484950 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430840 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002654 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000886 :DIS : CHARGE DISTANCE ( 0.0002654 for atom 1 spin 1) 0.0001770 :BIG check (qbig,qrms,qtot) 0.885D-04 0.140D-03 0.177D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77560 DISTAN 0.416D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.155D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.264D+01 :INFO : Block 2 0.642D+00 :INFO : Block 3 0.152D+01 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 209 :INFO : Reduction 0.9887 Expected 0.0180 Next 0.0119 All 0.9882 :INFO : Bounds 0.647D-01 0.200D+00 0.843D+01 0.647D-01 :DIRM : MEMORY 8/8 RESCALE 4.189 RED 0.989 PRED 0.018 NEXT 0.012 :INFO : DMIXM and Projections 0.647D-01 0.119D-01 :DIRP : |BROYD|= 0.213D-04 |PRATT|= 0.569D-04 ANGLE= 136.6 DEGREES :DIRB : |BROYD|= 0.394D-04 |PRATT|= 0.199D-03 ANGLE= 112.9 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168349 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484968 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430858 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.633424 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.969 0.000 0.000 366.969 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.969 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.969000000 partial forces ------- FeSe.scf0 -------- --------- :ITE233:233. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31470E+00 :EFG001: EFG = 0.47407 *10**21 V / m**2 V20 TOT/SRF= 0.41056 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23704 0.00000 0.00000 -0.23704 0.00000 0.00000 0.00000 -0.23704 0.00000 0.00000 -0.23704 0.00000 0.00000 0.00000 0.47407 0.00000 0.00000 0.47407 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.45564 *10**21 V / m**2 V20 TOT/SRF= -3.85870 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22782 0.00000 0.00000 2.22782 0.00000 0.00000 0.00000 2.22782 0.00000 0.00000 2.22782 0.00000 0.00000 0.00000 -4.45564 0.00000 0.00000 -4.45564 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.109 0.000 0.000 1790.109 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484046E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484046E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462207E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462207E-03 :DEN : DENSITY INTEGRALS = -6223.865522 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65660 0.65096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42495 -0.65660 -0.76835 v5,v5c,v5x 0.17182 0.65096 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694151 -3.5694151 -3.5609404 -3.5609404 -3.5575543 :EIG00006: -3.5556732 -3.1244424 -3.1243819 -3.1239337 -3.1239128 :EIG00011: -3.1234300 -3.1234300 -3.1233825 -3.1233825 -3.1226920 :EIG00016: -3.1226487 -0.6613446 -0.5701452 -0.0390427 0.0790722 :EIG00021: 0.0954773 0.0954773 0.1523481 0.1592912 0.1592912 :EIG00026: 0.2853265 0.2878040 0.3304836 0.3455268 0.3455268 :EIG00031: 0.3795174 0.4271725 0.5278023 0.5278023 0.5880434 :EIG00036: 0.7364077 0.7983309 0.8923222 0.8923222 0.9149901 :EIG00041: 1.2863414 1.3448248 1.3572751 1.3694838 1.3755261 :EIG00046: 1.3796379 1.3796379 1.4297720 1.4671799 1.4671799 :EIG00051: 1.5864164 1.5864164 1.6774178 1.7094312 1.8900008 :EIG00056: 1.9657578 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082632 0.146889 2.00000000 :BAN00023: 23 0.101107 0.159634 2.00000000 :BAN00024: 24 0.121874 0.179504 2.00000000 :BAN00025: 25 0.157484 0.241742 2.00000000 :BAN00026: 26 0.202905 0.289164 2.00000000 :BAN00027: 27 0.223819 0.300906 2.00000000 :BAN00028: 28 0.226015 0.330484 1.99934167 :BAN00029: 29 0.269964 0.359384 1.92616729 :BAN00030: 30 0.269964 0.359384 1.85902708 :BAN00031: 31 0.307342 0.454363 0.11876867 :BAN00032: 32 0.307607 0.455569 0.09669531 :BAN00033: 33 0.393858 0.527802 0.00000000 :BAN00034: 34 0.393858 0.527802 0.00000000 :BAN00035: 35 0.588043 0.851758 0.00000000 :BAN00036: 36 0.695183 0.862251 0.00000000 :BAN00037: 37 0.771443 0.970831 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83025 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42129 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049679 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3835 1.2376 1.2372 2.3253 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1275 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.548458 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643379 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183410.0436 0.0108 0.7442 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1689 0.0995 0.0618 0.2132 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.480120 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169748352 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5509638898 = 26.1921916652 sum_i Sigma_oo(i)*n(i)/2= 81.9676814369 *n/2= 82.0373513763 :EORB -0.659486854406 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460301918 Ry :2S 001: 2S -59.384866597 Ry :2PP001: 2P* -51.087007442 Ry :2P 001: 2P -50.169591164 Ry :3S 001: 3S -6.055696161 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.120 0.000 0.000 -1423.120 :1S 002: 1S -918.028481592 Ry :2S 002: 2S -117.294149590 Ry :2PP002: 2P* -105.141748192 Ry :2P 002: 2P -102.072366224 Ry :3S 002: 3S -14.906882378 Ry :3PP002: 3P* -10.751580036 Ry :3P 002: 3P -10.320019108 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800347 0.000000 14883.076143 14888.876489 :RTO002: 2 54.279744 0.000000 39112.309410 39166.589155 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138416 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0487456 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429821 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168349 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484968 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430858 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002682 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000927 :DIS : CHARGE DISTANCE ( 0.0002682 for atom 1 spin 1) 0.0001805 :BIG check (qbig,qrms,qtot) 0.894D-04 0.142D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77560 DISTAN 0.424D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.157D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.262D+01 :INFO : Block 2 0.646D+00 :INFO : Block 3 0.148D+01 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 210 :INFO : Reduction 1.0178 Expected 0.0119 Next 0.0128 All 1.0163 :INFO : Bounds 0.637D-01 0.200D+00 0.780D+01 0.637D-01 :DIRM : MEMORY 8/8 RESCALE 4.133 RED 1.018 PRED 0.012 NEXT 0.013 :INFO : DMIXM and Projections 0.637D-01 0.128D-01 :DIRP : |BROYD|= 0.308D-05 |PRATT|= 0.564D-04 ANGLE= 123.2 DEGREES :DIRB : |BROYD|= 0.103D-04 |PRATT|= 0.199D-03 ANGLE= 106.8 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168357 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484968 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430853 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.633425 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.989 0.000 0.000 366.989 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.989 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.989000000 partial forces ------- FeSe.scf0 -------- --------- :ITE234:234. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31470E+00 :EFG001: EFG = 0.47413 *10**21 V / m**2 V20 TOT/SRF= 0.41061 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23707 0.00000 0.00000 -0.23707 0.00000 0.00000 0.00000 -0.23707 0.00000 0.00000 -0.23707 0.00000 0.00000 0.00000 0.47413 0.00000 0.00000 0.47413 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.45568 *10**21 V / m**2 V20 TOT/SRF= -3.85873 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22784 0.00000 0.00000 2.22784 0.00000 0.00000 0.00000 2.22784 0.00000 0.00000 2.22784 0.00000 0.00000 0.00000 -4.45568 0.00000 0.00000 -4.45568 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.107 0.000 0.000 1790.107 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484038E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484038E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462200E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462200E-03 :DEN : DENSITY INTEGRALS = -6223.865515 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65660 0.65096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42495 -0.65660 -0.76835 v5,v5c,v5x 0.17182 0.65096 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75322 -0.67782 v5,v5c,v5x 0.07541 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694151 -3.5694151 -3.5609404 -3.5609404 -3.5575544 :EIG00006: -3.5556733 -3.1244426 -3.1243821 -3.1239339 -3.1239130 :EIG00011: -3.1234302 -3.1234302 -3.1233826 -3.1233826 -3.1226921 :EIG00016: -3.1226488 -0.6613447 -0.5701453 -0.0390427 0.0790722 :EIG00021: 0.0954773 0.0954773 0.1523482 0.1592911 0.1592911 :EIG00026: 0.2853265 0.2878039 0.3304837 0.3455267 0.3455267 :EIG00031: 0.3795175 0.4271725 0.5278022 0.5278022 0.5880433 :EIG00036: 0.7364077 0.7983309 0.8923222 0.8923222 0.9149900 :EIG00041: 1.2863413 1.3448248 1.3572751 1.3694838 1.3755261 :EIG00046: 1.3796379 1.3796379 1.4297719 1.4671798 1.4671798 :EIG00051: 1.5864163 1.5864163 1.6774177 1.7094312 1.8900007 :EIG00056: 1.9657578 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082631 0.146889 2.00000000 :BAN00023: 23 0.101107 0.159634 2.00000000 :BAN00024: 24 0.121874 0.179504 2.00000000 :BAN00025: 25 0.157484 0.241742 2.00000000 :BAN00026: 26 0.202905 0.289164 2.00000000 :BAN00027: 27 0.223819 0.300906 2.00000000 :BAN00028: 28 0.226015 0.330484 1.99934134 :BAN00029: 29 0.269964 0.359384 1.92616744 :BAN00030: 30 0.269964 0.359384 1.85902704 :BAN00031: 31 0.307342 0.454363 0.11876882 :BAN00032: 32 0.307607 0.455569 0.09669537 :BAN00033: 33 0.393858 0.527802 0.00000000 :BAN00034: 34 0.393858 0.527802 0.00000000 :BAN00035: 35 0.588043 0.851758 0.00000000 :BAN00036: 36 0.695183 0.862251 0.00000000 :BAN00037: 37 0.771443 0.970831 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83025 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42129 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049678 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3835 1.2376 1.2372 2.3253 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1275 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.548418 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643380 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183410.0436 0.0108 0.7442 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1689 0.0995 0.0618 0.2132 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.480127 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169752439 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5509638898 = 26.1921916652 sum_i Sigma_oo(i)*n(i)/2= 81.9676814369 *n/2= 82.0373513763 :EORB -0.659486854406 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460302204 Ry :2S 001: 2S -59.384866772 Ry :2PP001: 2P* -51.087007632 Ry :2P 001: 2P -50.169591353 Ry :3S 001: 3S -6.055696173 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.118 0.000 0.000 -1423.118 :1S 002: 1S -918.028481304 Ry :2S 002: 2S -117.294149443 Ry :2PP002: 2P* -105.141748018 Ry :2P 002: 2P -102.072366054 Ry :3S 002: 3S -14.906882537 Ry :3PP002: 3P* -10.751580193 Ry :3P 002: 3P -10.320019270 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800345 0.000000 14883.076145 14888.876490 :RTO002: 2 54.279748 0.000000 39112.309400 39166.589148 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138414 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0487450 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429828 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168357 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484968 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430853 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002682 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000917 :DIS : CHARGE DISTANCE ( 0.0002682 for atom 1 spin 1) 0.0001799 :BIG check (qbig,qrms,qtot) 0.894D-04 0.142D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77560 DISTAN 0.424D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.157D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.263D+01 :INFO : Block 2 0.649D+00 :INFO : Block 3 0.144D+01 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 211 :INFO : Reduction 1.0007 Expected 0.0128 Next 0.0118 All 1.0003 :INFO : Bounds 0.636D-01 0.200D+00 0.851D+01 0.636D-01 :DIRM : MEMORY 8/8 RESCALE 4.139 RED 1.001 PRED 0.013 NEXT 0.012 :INFO : DMIXM and Projections 0.636D-01 0.118D-01 :DIRP : |BROYD|= 0.124D-04 |PRATT|= 0.565D-04 ANGLE= 49.3 DEGREES :DIRB : |BROYD|= 0.218D-04 |PRATT|= 0.199D-03 ANGLE= 74.3 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168351 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484959 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430865 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.633425 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.989 0.000 0.000 366.989 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.989 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.989000000 partial forces ------- FeSe.scf0 -------- --------- :ITE235:235. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31470E+00 :EFG001: EFG = 0.47403 *10**21 V / m**2 V20 TOT/SRF= 0.41052 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23702 0.00000 0.00000 -0.23702 0.00000 0.00000 0.00000 -0.23702 0.00000 0.00000 -0.23702 0.00000 0.00000 0.00000 0.47403 0.00000 0.00000 0.47403 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.45521 *10**21 V / m**2 V20 TOT/SRF= -3.85832 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22760 0.00000 0.00000 2.22760 0.00000 0.00000 0.00000 2.22760 0.00000 0.00000 2.22760 0.00000 0.00000 0.00000 -4.45521 0.00000 0.00000 -4.45521 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.097 0.000 0.000 1790.097 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484121E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484121E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462198E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462198E-03 :DEN : DENSITY INTEGRALS = -6223.865541 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65660 0.65096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42495 -0.65660 -0.76835 v5,v5c,v5x 0.17181 0.65096 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694150 -3.5694150 -3.5609403 -3.5609403 -3.5575544 :EIG00006: -3.5556733 -3.1244421 -3.1243816 -3.1239334 -3.1239125 :EIG00011: -3.1234298 -3.1234298 -3.1233822 -3.1233822 -3.1226918 :EIG00016: -3.1226485 -0.6613444 -0.5701450 -0.0390426 0.0790723 :EIG00021: 0.0954774 0.0954774 0.1523483 0.1592913 0.1592913 :EIG00026: 0.2853265 0.2878039 0.3304838 0.3455268 0.3455268 :EIG00031: 0.3795175 0.4271725 0.5278023 0.5278023 0.5880434 :EIG00036: 0.7364078 0.7983308 0.8923223 0.8923223 0.9149900 :EIG00041: 1.2863412 1.3448245 1.3572751 1.3694838 1.3755261 :EIG00046: 1.3796380 1.3796380 1.4297720 1.4671798 1.4671798 :EIG00051: 1.5864163 1.5864163 1.6774176 1.7094313 1.8900008 :EIG00056: 1.9657578 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082632 0.146889 2.00000000 :BAN00023: 23 0.101107 0.159634 2.00000000 :BAN00024: 24 0.121874 0.179504 2.00000000 :BAN00025: 25 0.157484 0.241742 2.00000000 :BAN00026: 26 0.202906 0.289164 2.00000000 :BAN00027: 27 0.223819 0.300906 2.00000000 :BAN00028: 28 0.226015 0.330484 1.99934119 :BAN00029: 29 0.269964 0.359384 1.92616747 :BAN00030: 30 0.269964 0.359384 1.85902710 :BAN00031: 31 0.307342 0.454363 0.11876889 :BAN00032: 32 0.307607 0.455569 0.09669536 :BAN00033: 33 0.393858 0.527802 0.00000000 :BAN00034: 34 0.393858 0.527802 0.00000000 :BAN00035: 35 0.588043 0.851758 0.00000000 :BAN00036: 36 0.695183 0.862251 0.00000000 :BAN00037: 37 0.771443 0.970831 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83025 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42129 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049679 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3835 1.2376 1.2372 2.3253 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1275 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.548429 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643379 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183410.0436 0.0108 0.7442 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1689 0.0995 0.0618 0.2132 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.480141 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169740025 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5509638898 = 26.1921916652 sum_i Sigma_oo(i)*n(i)/2= 81.9676814369 *n/2= 82.0373513763 :EORB -0.659486854406 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460301487 Ry :2S 001: 2S -59.384866327 Ry :2PP001: 2P* -51.087007150 Ry :2P 001: 2P -50.169590875 Ry :3S 001: 3S -6.055696097 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.115 0.000 0.000 -1423.115 :1S 002: 1S -918.028481723 Ry :2S 002: 2S -117.294149557 Ry :2PP002: 2P* -105.141748187 Ry :2P 002: 2P -102.072366215 Ry :3S 002: 3S -14.906882126 Ry :3PP002: 3P* -10.751579786 Ry :3P 002: 3P -10.320018856 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800345 0.000000 14883.076139 14888.876484 :RTO002: 2 54.279735 0.000000 39112.309423 39166.589158 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138423 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0487454 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429820 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168351 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484959 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430865 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002685 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000934 :DIS : CHARGE DISTANCE ( 0.0002685 for atom 1 spin 1) 0.0001810 :BIG check (qbig,qrms,qtot) 0.895D-04 0.142D-03 0.181D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77560 DISTAN 0.421D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.158D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.258D+01 :INFO : Block 2 0.655D+00 :INFO : Block 3 0.139D+01 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 212 :INFO : Reduction 0.9963 Expected 0.0118 Next 0.0117 All 0.9995 :INFO : Bounds 0.637D-01 0.200D+00 0.853D+01 0.637D-01 :DIRM : MEMORY 8/8 RESCALE 4.028 RED 0.996 PRED 0.012 NEXT 0.012 :INFO : DMIXM and Projections 0.637D-01 0.117D-01 :DIRP : |BROYD|= 0.876D-05 |PRATT|= 0.546D-04 ANGLE= 108.5 DEGREES :DIRB : |BROYD|= 0.169D-04 |PRATT|= 0.198D-03 ANGLE= 84.9 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168364 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484961 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430857 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.633425 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.982 0.000 0.000 366.982 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.982 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.982000000 partial forces ------- FeSe.scf0 -------- --------- :ITE236:236. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31470E+00 :EFG001: EFG = 0.47401 *10**21 V / m**2 V20 TOT/SRF= 0.41050 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23700 0.00000 0.00000 -0.23700 0.00000 0.00000 0.00000 -0.23700 0.00000 0.00000 -0.23700 0.00000 0.00000 0.00000 0.47401 0.00000 0.00000 0.47401 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.45547 *10**21 V / m**2 V20 TOT/SRF= -3.85855 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22774 0.00000 0.00000 2.22774 0.00000 0.00000 0.00000 2.22774 0.00000 0.00000 2.22774 0.00000 0.00000 0.00000 -4.45547 0.00000 0.00000 -4.45547 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.098 0.000 0.000 1790.098 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484096E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484096E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462197E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462197E-03 :DEN : DENSITY INTEGRALS = -6223.865527 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65660 0.65096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42495 -0.65660 -0.76835 v5,v5c,v5x 0.17182 0.65096 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75322 -0.67782 v5,v5c,v5x 0.07541 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694150 -3.5694150 -3.5609403 -3.5609403 -3.5575542 :EIG00006: -3.5556732 -3.1244424 -3.1243819 -3.1239337 -3.1239128 :EIG00011: -3.1234301 -3.1234301 -3.1233825 -3.1233825 -3.1226920 :EIG00016: -3.1226488 -0.6613446 -0.5701452 -0.0390427 0.0790722 :EIG00021: 0.0954774 0.0954774 0.1523482 0.1592912 0.1592912 :EIG00026: 0.2853266 0.2878040 0.3304837 0.3455269 0.3455269 :EIG00031: 0.3795175 0.4271725 0.5278023 0.5278023 0.5880434 :EIG00036: 0.7364077 0.7983309 0.8923222 0.8923222 0.9149901 :EIG00041: 1.2863413 1.3448248 1.3572751 1.3694839 1.3755262 :EIG00046: 1.3796379 1.3796379 1.4297720 1.4671799 1.4671799 :EIG00051: 1.5864164 1.5864164 1.6774175 1.7094313 1.8900006 :EIG00056: 1.9657579 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082632 0.146889 2.00000000 :BAN00023: 23 0.101107 0.159634 2.00000000 :BAN00024: 24 0.121874 0.179504 2.00000000 :BAN00025: 25 0.157484 0.241742 2.00000000 :BAN00026: 26 0.202906 0.289164 2.00000000 :BAN00027: 27 0.223819 0.300906 2.00000000 :BAN00028: 28 0.226015 0.330484 1.99934146 :BAN00029: 29 0.269964 0.359384 1.92616739 :BAN00030: 30 0.269964 0.359384 1.85902703 :BAN00031: 31 0.307342 0.454363 0.11876876 :BAN00032: 32 0.307608 0.455569 0.09669536 :BAN00033: 33 0.393858 0.527802 0.00000000 :BAN00034: 34 0.393858 0.527802 0.00000000 :BAN00035: 35 0.588043 0.851758 0.00000000 :BAN00036: 36 0.695183 0.862251 0.00000000 :BAN00037: 37 0.771443 0.970831 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83025 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42129 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049678 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3835 1.2376 1.2372 2.3253 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1275 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.548446 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643380 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183410.0436 0.0108 0.7442 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1689 0.0995 0.0618 0.2132 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.480136 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169745860 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5509638898 = 26.1921916652 sum_i Sigma_oo(i)*n(i)/2= 81.9676814369 *n/2= 82.0373513763 :EORB -0.659486854406 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460301960 Ry :2S 001: 2S -59.384866408 Ry :2PP001: 2P* -51.087007278 Ry :2P 001: 2P -50.169590998 Ry :3S 001: 3S -6.055696043 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.114 0.000 0.000 -1423.114 :1S 002: 1S -918.028481603 Ry :2S 002: 2S -117.294149559 Ry :2PP002: 2P* -105.141748164 Ry :2P 002: 2P -102.072366196 Ry :3S 002: 3S -14.906882406 Ry :3PP002: 3P* -10.751580063 Ry :3P 002: 3P -10.320019137 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800346 0.000000 14883.076150 14888.876496 :RTO002: 2 54.279745 0.000000 39112.309407 39166.589152 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138423 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0487448 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429825 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168364 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484961 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430857 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002674 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000923 :DIS : CHARGE DISTANCE ( 0.0002674 for atom 1 spin 1) 0.0001799 :BIG check (qbig,qrms,qtot) 0.891D-04 0.141D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77560 DISTAN 0.422D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.157D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.252D+01 :INFO : Block 2 0.661D+00 :INFO : Block 3 0.134D+01 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 213 :INFO : Reduction 0.9994 Expected 0.0117 Next 0.0127 All 0.9968 :INFO : Bounds 0.639D-01 0.200D+00 0.789D+01 0.639D-01 :DIRM : MEMORY 8/8 RESCALE 3.899 RED 0.999 PRED 0.012 NEXT 0.013 :INFO : DMIXM and Projections 0.639D-01 0.127D-01 :DIRP : |BROYD|= 0.147D-04 |PRATT|= 0.531D-04 ANGLE= 71.1 DEGREES :DIRB : |BROYD|= 0.217D-04 |PRATT|= 0.198D-03 ANGLE= 73.3 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168338 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484971 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430860 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.633424 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.984 0.000 0.000 366.984 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.984 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.984000000 partial forces ------- FeSe.scf0 -------- --------- :ITE237:237. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31470E+00 :EFG001: EFG = 0.47415 *10**21 V / m**2 V20 TOT/SRF= 0.41063 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23708 0.00000 0.00000 -0.23708 0.00000 0.00000 0.00000 -0.23708 0.00000 0.00000 -0.23708 0.00000 0.00000 0.00000 0.47415 0.00000 0.00000 0.47415 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.45516 *10**21 V / m**2 V20 TOT/SRF= -3.85828 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22758 0.00000 0.00000 2.22758 0.00000 0.00000 0.00000 2.22758 0.00000 0.00000 2.22758 0.00000 0.00000 0.00000 -4.45516 0.00000 0.00000 -4.45516 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.120 0.000 0.000 1790.120 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484097E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484097E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462218E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462218E-03 :DEN : DENSITY INTEGRALS = -6223.865545 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65660 0.65096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42495 -0.65660 -0.76835 v5,v5c,v5x 0.17182 0.65096 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694142 -3.5694142 -3.5609396 -3.5609396 -3.5575541 :EIG00006: -3.5556730 -3.1244424 -3.1243820 -3.1239337 -3.1239128 :EIG00011: -3.1234302 -3.1234302 -3.1233826 -3.1233826 -3.1226922 :EIG00016: -3.1226489 -0.6613446 -0.5701452 -0.0390426 0.0790726 :EIG00021: 0.0954775 0.0954775 0.1523488 0.1592912 0.1592912 :EIG00026: 0.2853267 0.2878041 0.3304845 0.3455271 0.3455271 :EIG00031: 0.3795182 0.4271726 0.5278025 0.5278025 0.5880434 :EIG00036: 0.7364081 0.7983309 0.8923223 0.8923223 0.9149899 :EIG00041: 1.2863413 1.3448246 1.3572750 1.3694838 1.3755262 :EIG00046: 1.3796379 1.3796379 1.4297719 1.4671799 1.4671799 :EIG00051: 1.5864164 1.5864164 1.6774182 1.7094313 1.8900012 :EIG00056: 1.9657580 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082632 0.146889 2.00000000 :BAN00023: 23 0.101107 0.159634 2.00000000 :BAN00024: 24 0.121874 0.179504 2.00000000 :BAN00025: 25 0.157484 0.241743 2.00000000 :BAN00026: 26 0.202906 0.289164 2.00000000 :BAN00027: 27 0.223820 0.300906 2.00000000 :BAN00028: 28 0.226015 0.330484 1.99933964 :BAN00029: 29 0.269965 0.359384 1.92616813 :BAN00030: 30 0.269965 0.359384 1.85902737 :BAN00031: 31 0.307342 0.454363 0.11876926 :BAN00032: 32 0.307608 0.455570 0.09669560 :BAN00033: 33 0.393859 0.527802 0.00000000 :BAN00034: 34 0.393859 0.527802 0.00000000 :BAN00035: 35 0.588043 0.851758 0.00000000 :BAN00036: 36 0.695183 0.862251 0.00000000 :BAN00037: 37 0.771443 0.970831 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83025 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42129 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049676 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3835 1.2376 1.2372 2.3253 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1275 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.548289 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643381 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183410.0436 0.0108 0.7442 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1689 0.0995 0.0618 0.2132 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.480145 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169735324 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5509638898 = 26.1921916652 sum_i Sigma_oo(i)*n(i)/2= 81.9676814369 *n/2= 82.0373513763 :EORB -0.659486854406 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460300969 Ry :2S 001: 2S -59.384865627 Ry :2PP001: 2P* -51.087006470 Ry :2P 001: 2P -50.169590193 Ry :3S 001: 3S -6.055695464 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.128 0.000 0.000 -1423.128 :1S 002: 1S -918.028482232 Ry :2S 002: 2S -117.294150032 Ry :2PP002: 2P* -105.141748669 Ry :2P 002: 2P -102.072366696 Ry :3S 002: 3S -14.906882485 Ry :3PP002: 3P* -10.751580144 Ry :3P 002: 3P -10.320019212 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800345 0.000000 14883.076139 14888.876484 :RTO002: 2 54.279742 0.000000 39112.309423 39166.589164 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138448 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0487427 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429834 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168338 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484971 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430860 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002648 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000917 :DIS : CHARGE DISTANCE ( 0.0002648 for atom 1 spin 1) 0.0001782 :BIG check (qbig,qrms,qtot) 0.883D-04 0.140D-03 0.178D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77559 DISTAN 0.420D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.155D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.247D+01 :INFO : Block 2 0.668D+00 :INFO : Block 3 0.130D+01 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 214 :INFO : Reduction 0.9921 Expected 0.0127 Next 0.0116 All 0.9909 :INFO : Bounds 0.645D-01 0.200D+00 0.865D+01 0.645D-01 :DIRM : MEMORY 8/8 RESCALE 3.786 RED 0.992 PRED 0.013 NEXT 0.012 :INFO : DMIXM and Projections 0.645D-01 0.116D-01 :DIRP : |BROYD|= 0.622D-05 |PRATT|= 0.517D-04 ANGLE= 114.0 DEGREES :DIRB : |BROYD|= 0.106D-04 |PRATT|= 0.197D-03 ANGLE= 111.9 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168351 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484966 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430858 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.633424 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.992 0.000 0.000 366.992 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.992 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.992000000 partial forces ------- FeSe.scf0 -------- --------- :ITE238:238. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31470E+00 :EFG001: EFG = 0.47410 *10**21 V / m**2 V20 TOT/SRF= 0.41058 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23705 0.00000 0.00000 -0.23705 0.00000 0.00000 0.00000 -0.23705 0.00000 0.00000 -0.23705 0.00000 0.00000 0.00000 0.47410 0.00000 0.00000 0.47410 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.45532 *10**21 V / m**2 V20 TOT/SRF= -3.85842 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22766 0.00000 0.00000 2.22766 0.00000 0.00000 0.00000 2.22766 0.00000 0.00000 2.22766 0.00000 0.00000 0.00000 -4.45532 0.00000 0.00000 -4.45532 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.109 0.000 0.000 1790.109 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484092E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484092E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462208E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462208E-03 :DEN : DENSITY INTEGRALS = -6223.865534 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65660 0.65096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42495 -0.65660 -0.76835 v5,v5c,v5x 0.17182 0.65096 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694147 -3.5694147 -3.5609400 -3.5609400 -3.5575542 :EIG00006: -3.5556732 -3.1244424 -3.1243820 -3.1239337 -3.1239128 :EIG00011: -3.1234301 -3.1234301 -3.1233826 -3.1233826 -3.1226921 :EIG00016: -3.1226488 -0.6613446 -0.5701452 -0.0390427 0.0790724 :EIG00021: 0.0954774 0.0954774 0.1523485 0.1592912 0.1592912 :EIG00026: 0.2853266 0.2878040 0.3304841 0.3455269 0.3455269 :EIG00031: 0.3795178 0.4271725 0.5278024 0.5278024 0.5880434 :EIG00036: 0.7364079 0.7983309 0.8923222 0.8923222 0.9149900 :EIG00041: 1.2863413 1.3448247 1.3572751 1.3694838 1.3755262 :EIG00046: 1.3796379 1.3796379 1.4297719 1.4671799 1.4671799 :EIG00051: 1.5864164 1.5864164 1.6774179 1.7094313 1.8900009 :EIG00056: 1.9657579 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082632 0.146889 2.00000000 :BAN00023: 23 0.101107 0.159634 2.00000000 :BAN00024: 24 0.121874 0.179504 2.00000000 :BAN00025: 25 0.157484 0.241742 2.00000000 :BAN00026: 26 0.202906 0.289164 2.00000000 :BAN00027: 27 0.223819 0.300906 2.00000000 :BAN00028: 28 0.226015 0.330484 1.99934050 :BAN00029: 29 0.269965 0.359384 1.92616777 :BAN00030: 30 0.269965 0.359384 1.85902724 :BAN00031: 31 0.307342 0.454363 0.11876902 :BAN00032: 32 0.307608 0.455570 0.09669546 :BAN00033: 33 0.393858 0.527802 0.00000000 :BAN00034: 34 0.393858 0.527802 0.00000000 :BAN00035: 35 0.588043 0.851758 0.00000000 :BAN00036: 36 0.695183 0.862251 0.00000000 :BAN00037: 37 0.771443 0.970831 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83025 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42129 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049677 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3835 1.2376 1.2372 2.3253 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1275 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.548352 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643380 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183410.0436 0.0108 0.7442 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1689 0.0995 0.0618 0.2132 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.480155 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169741898 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5509638898 = 26.1921916652 sum_i Sigma_oo(i)*n(i)/2= 81.9676814369 *n/2= 82.0373513763 :EORB -0.659486854406 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460301452 Ry :2S 001: 2S -59.384866072 Ry :2PP001: 2P* -51.087006921 Ry :2P 001: 2P -50.169590643 Ry :3S 001: 3S -6.055695809 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.121 0.000 0.000 -1423.121 :1S 002: 1S -918.028481933 Ry :2S 002: 2S -117.294149811 Ry :2PP002: 2P* -105.141748432 Ry :2P 002: 2P -102.072366462 Ry :3S 002: 3S -14.906882451 Ry :3PP002: 3P* -10.751580110 Ry :3P 002: 3P -10.320019180 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800346 0.000000 14883.076143 14888.876489 :RTO002: 2 54.279743 0.000000 39112.309414 39166.589157 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138433 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0487440 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429828 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168351 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484966 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430858 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002665 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000921 :DIS : CHARGE DISTANCE ( 0.0002665 for atom 1 spin 1) 0.0001793 :BIG check (qbig,qrms,qtot) 0.888D-04 0.141D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77560 DISTAN 0.421D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.156D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.242D+01 :INFO : Block 2 0.675D+00 :INFO : Block 3 0.126D+01 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 215 :INFO : Reduction 1.0049 Expected 0.0116 Next 0.0089 All 1.0058 :INFO : Bounds 0.641D-01 0.200D+00 0.112D+02 0.641D-01 :DIRM : MEMORY 8/8 RESCALE 3.686 RED 1.005 PRED 0.012 NEXT 0.009 :INFO : DMIXM and Projections 0.641D-01 0.893D-02 :DIRP : |BROYD|= 0.130D-04 |PRATT|= 0.503D-04 ANGLE= 33.0 DEGREES :DIRB : |BROYD|= 0.224D-04 |PRATT|= 0.197D-03 ANGLE= 61.4 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168327 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484969 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430867 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.633425 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.988 0.000 0.000 366.988 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.988 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.988000000 partial forces ------- FeSe.scf0 -------- --------- :ITE239:239. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31470E+00 :EFG001: EFG = 0.47396 *10**21 V / m**2 V20 TOT/SRF= 0.41046 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23698 0.00000 0.00000 -0.23698 0.00000 0.00000 0.00000 -0.23698 0.00000 0.00000 -0.23698 0.00000 0.00000 0.00000 0.47396 0.00000 0.00000 0.47396 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.45492 *10**21 V / m**2 V20 TOT/SRF= -3.85808 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22746 0.00000 0.00000 2.22746 0.00000 0.00000 0.00000 2.22746 0.00000 0.00000 2.22746 0.00000 0.00000 0.00000 -4.45492 0.00000 0.00000 -4.45492 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.105 0.000 0.000 1790.105 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484199E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484199E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462207E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462207E-03 :DEN : DENSITY INTEGRALS = -6223.865581 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65660 0.65096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42495 -0.65660 -0.76835 v5,v5c,v5x 0.17181 0.65096 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694141 -3.5694141 -3.5609394 -3.5609394 -3.5575533 :EIG00006: -3.5556722 -3.1244421 -3.1243816 -3.1239334 -3.1239125 :EIG00011: -3.1234298 -3.1234298 -3.1233823 -3.1233823 -3.1226918 :EIG00016: -3.1226486 -0.6613444 -0.5701450 -0.0390425 0.0790727 :EIG00021: 0.0954778 0.0954778 0.1523490 0.1592915 0.1592915 :EIG00026: 0.2853272 0.2878045 0.3304846 0.3455275 0.3455275 :EIG00031: 0.3795183 0.4271726 0.5278027 0.5278027 0.5880435 :EIG00036: 0.7364082 0.7983310 0.8923223 0.8923223 0.9149901 :EIG00041: 1.2863413 1.3448244 1.3572750 1.3694838 1.3755261 :EIG00046: 1.3796380 1.3796380 1.4297720 1.4671798 1.4671798 :EIG00051: 1.5864164 1.5864164 1.6774182 1.7094315 1.8900012 :EIG00056: 1.9657580 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082632 0.146889 2.00000000 :BAN00023: 23 0.101107 0.159634 2.00000000 :BAN00024: 24 0.121874 0.179504 2.00000000 :BAN00025: 25 0.157485 0.241743 2.00000000 :BAN00026: 26 0.202906 0.289164 2.00000000 :BAN00027: 27 0.223820 0.300906 2.00000000 :BAN00028: 28 0.226016 0.330485 1.99934043 :BAN00029: 29 0.269965 0.359385 1.92616780 :BAN00030: 30 0.269965 0.359385 1.85902671 :BAN00031: 31 0.307343 0.454363 0.11876926 :BAN00032: 32 0.307608 0.455570 0.09669579 :BAN00033: 33 0.393859 0.527803 0.00000000 :BAN00034: 34 0.393859 0.527803 0.00000000 :BAN00035: 35 0.588044 0.851758 0.00000000 :BAN00036: 36 0.695183 0.862251 0.00000000 :BAN00037: 37 0.771443 0.970832 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83025 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42129 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049674 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3835 1.2376 1.2372 2.3253 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1275 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.548480 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643381 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183410.0436 0.0108 0.7442 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1689 0.0995 0.0618 0.2132 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.480208 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169717478 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5509638898 = 26.1921916652 sum_i Sigma_oo(i)*n(i)/2= 81.9676814369 *n/2= 82.0373513763 :EORB -0.659486854406 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460300740 Ry :2S 001: 2S -59.384865279 Ry :2PP001: 2P* -51.087006137 Ry :2P 001: 2P -50.169589859 Ry :3S 001: 3S -6.055695074 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.121 0.000 0.000 -1423.121 :1S 002: 1S -918.028481985 Ry :2S 002: 2S -117.294149740 Ry :2PP002: 2P* -105.141748385 Ry :2P 002: 2P -102.072366411 Ry :3S 002: 3S -14.906882141 Ry :3PP002: 3P* -10.751579802 Ry :3P 002: 3P -10.320018870 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800345 0.000000 14883.076147 14888.876492 :RTO002: 2 54.279733 0.000000 39112.309459 39166.589192 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138476 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0487408 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429839 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168327 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484969 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430867 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002629 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000918 :DIS : CHARGE DISTANCE ( 0.0002629 for atom 1 spin 1) 0.0001774 :BIG check (qbig,qrms,qtot) 0.876D-04 0.139D-03 0.177D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77560 DISTAN 0.415D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.154D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.244D+01 :INFO : Block 2 0.659D+00 :INFO : Block 3 0.137D+01 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 216 :INFO : Reduction 0.9863 Expected 0.0089 Next 0.2094 All 0.9870 :INFO : Bounds 0.649D-01 0.200D+00 0.478D+00 0.649D-01 :DIRM : MEMORY 8/8 RESCALE 3.741 RED 0.986 PRED 0.009 NEXT 0.209 :INFO : DMIXM and Projections 0.649D-01 0.209D+00 :DIRP : |BROYD|= 0.748D-03 |PRATT|= 0.509D-04 ANGLE= 26.5 DEGREES :DIRB : |BROYD|= 0.125D-02 |PRATT|= 0.197D-03 ANGLE= 53.1 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167897 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485168 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430883 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.633424 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.984 0.000 0.000 366.984 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.984 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.984000000 partial forces ------- FeSe.scf0 -------- --------- :ITE240:240. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31471E+00 :EFG001: EFG = 0.46879 *10**21 V / m**2 V20 TOT/SRF= 0.40598 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23439 0.00000 0.00000 -0.23439 0.00000 0.00000 0.00000 -0.23439 0.00000 0.00000 -0.23439 0.00000 0.00000 0.00000 0.46879 0.00000 0.00000 0.46879 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.44354 *10**21 V / m**2 V20 TOT/SRF= -3.84822 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22177 0.00000 0.00000 2.22177 0.00000 0.00000 0.00000 2.22177 0.00000 0.00000 2.22177 0.00000 0.00000 0.00000 -4.44354 0.00000 0.00000 -4.44354 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.775 0.000 0.000 1789.775 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490781E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490781E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461892E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461892E-03 :DEN : DENSITY INTEGRALS = -6223.867389 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65657 0.65093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42491 -0.65657 -0.76833 v5,v5c,v5x 0.17178 0.65093 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75322 -0.67783 v5,v5c,v5x 0.07539 0.75322 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693736 -3.5693736 -3.5608987 -3.5608987 -3.5574982 :EIG00006: -3.5556171 -3.1244461 -3.1243856 -3.1239371 -3.1239162 :EIG00011: -3.1234357 -3.1234357 -3.1233881 -3.1233881 -3.1226986 :EIG00016: -3.1226553 -0.6613436 -0.5701448 -0.0390364 0.0790914 :EIG00021: 0.0954994 0.0954994 0.1523814 0.1593010 0.1593010 :EIG00026: 0.2853669 0.2878362 0.3305214 0.3455605 0.3455605 :EIG00031: 0.3795529 0.4271730 0.5278189 0.5278189 0.5880506 :EIG00036: 0.7364299 0.7983399 0.8923264 0.8923264 0.9149953 :EIG00041: 1.2863420 1.3448126 1.3572710 1.3694800 1.3755287 :EIG00046: 1.3796466 1.3796466 1.4297695 1.4671769 1.4671769 :EIG00051: 1.5864138 1.5864138 1.6774444 1.7094461 1.8900227 :EIG00056: 1.9657629 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082651 0.146898 2.00000000 :BAN00023: 23 0.101122 0.159667 2.00000000 :BAN00024: 24 0.121894 0.179518 2.00000000 :BAN00025: 25 0.157494 0.241777 2.00000000 :BAN00026: 26 0.202941 0.289205 2.00000000 :BAN00027: 27 0.223847 0.300932 2.00000000 :BAN00028: 28 0.226048 0.330521 1.99931575 :BAN00029: 29 0.270006 0.359416 1.92617818 :BAN00030: 30 0.270006 0.359416 1.85899785 :BAN00031: 31 0.307386 0.454382 0.11878948 :BAN00032: 32 0.307651 0.455588 0.09671874 :BAN00033: 33 0.393894 0.527819 0.00000000 :BAN00034: 34 0.393894 0.527819 0.00000000 :BAN00035: 35 0.588051 0.851766 0.00000000 :BAN00036: 36 0.695200 0.862256 0.00000000 :BAN00037: 37 0.771442 0.970839 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83029 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42132 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049443 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1834 0.0345 2.1280 4.3100 0.0000 1.3835 1.2376 1.2373 2.3251 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1034 6.1273 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.553377 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643494 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.481896 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168735863 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5509638898 = 26.1921916652 sum_i Sigma_oo(i)*n(i)/2= 81.9676814369 *n/2= 82.0373513763 :EORB -0.659486854406 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460262428 Ry :2S 001: 2S -59.384815115 Ry :2PP001: 2P* -51.086957291 Ry :2P 001: 2P -50.169540901 Ry :3S 001: 3S -6.055648193 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.071 0.000 0.000 -1423.071 :1S 002: 1S -918.028492055 Ry :2S 002: 2S -117.294157398 Ry :2PP002: 2P* -105.141756383 Ry :2P 002: 2P -102.072374357 Ry :3S 002: 3S -14.906887421 Ry :3PP002: 3P* -10.751585102 Ry :3P 002: 3P -10.320024141 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800208 0.000000 14883.076824 14888.877033 :RTO002: 2 54.279582 0.000000 39112.311387 39166.590969 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140840 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485099 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430966 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167897 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485168 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430883 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000478 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000148 :DIS : CHARGE DISTANCE ( 0.0000478 for atom 1 spin 1) 0.0000313 :BIG check (qbig,qrms,qtot) 0.159D-04 0.250D-04 0.313D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77557 DISTAN 0.178D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.263D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.227D+01 :INFO : Block 2 0.666D+00 :INFO : Block 3 0.135D+01 :INFO : Dynamic rescale 0.346D+01 :INFO : Number of Memory Steps 8 Skipping 217 :INFO : Reduction 0.3257 Expected 0.2094 Next 0.9760 All 0.1947 :INFO : Bounds 0.130D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.464 RED 0.326 PRED 0.209 NEXT 0.976 :INFO : DMIXM and Projections 0.102D+00 0.976D+00 :DIRP : |BROYD|= 0.375D-04 |PRATT|= 0.318D-04 ANGLE= 46.6 DEGREES :DIRB : |BROYD|= 0.851D-04 |PRATT|= 0.603D-04 ANGLE= 35.0 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167874 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485162 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430901 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.633372 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.704 0.000 0.000 366.704 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.704 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.704000000 partial forces ------- FeSe.scf0 -------- --------- :ITE241:241. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31471E+00 :EFG001: EFG = 0.46905 *10**21 V / m**2 V20 TOT/SRF= 0.40621 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23452 0.00000 0.00000 -0.23452 0.00000 0.00000 0.00000 -0.23452 0.00000 0.00000 -0.23452 0.00000 0.00000 0.00000 0.46905 0.00000 0.00000 0.46905 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.44385 *10**21 V / m**2 V20 TOT/SRF= -3.84849 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22193 0.00000 0.00000 2.22193 0.00000 0.00000 0.00000 2.22193 0.00000 0.00000 2.22193 0.00000 0.00000 0.00000 -4.44385 0.00000 0.00000 -4.44385 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.886 0.000 0.000 1789.886 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491147E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491147E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461892E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461892E-03 :DEN : DENSITY INTEGRALS = -6223.867435 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65657 0.65093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42490 -0.65657 -0.76833 v5,v5c,v5x 0.17178 0.65093 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75322 -0.67783 v5,v5c,v5x 0.07539 0.75322 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693731 -3.5693731 -3.5608982 -3.5608982 -3.5574979 :EIG00006: -3.5556167 -3.1244458 -3.1243854 -3.1239368 -3.1239159 :EIG00011: -3.1234352 -3.1234352 -3.1233876 -3.1233876 -3.1226980 :EIG00016: -3.1226548 -0.6613440 -0.5701453 -0.0390362 0.0790914 :EIG00021: 0.0954990 0.0954990 0.1523813 0.1593005 0.1593005 :EIG00026: 0.2853670 0.2878365 0.3305218 0.3455606 0.3455606 :EIG00031: 0.3795531 0.4271735 0.5278190 0.5278190 0.5880499 :EIG00036: 0.7364294 0.7983399 0.8923264 0.8923264 0.9149951 :EIG00041: 1.2863427 1.3448128 1.3572711 1.3694800 1.3755287 :EIG00046: 1.3796458 1.3796458 1.4297690 1.4671769 1.4671769 :EIG00051: 1.5864140 1.5864140 1.6774424 1.7094458 1.8900212 :EIG00056: 1.9657632 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082650 0.146897 2.00000000 :BAN00023: 23 0.101122 0.159667 2.00000000 :BAN00024: 24 0.121893 0.179518 2.00000000 :BAN00025: 25 0.157494 0.241777 2.00000000 :BAN00026: 26 0.202941 0.289205 2.00000000 :BAN00027: 27 0.223847 0.300933 2.00000000 :BAN00028: 28 0.226048 0.330522 1.99931479 :BAN00029: 29 0.270006 0.359416 1.92617860 :BAN00030: 30 0.270006 0.359416 1.85899862 :BAN00031: 31 0.307386 0.454382 0.11878935 :BAN00032: 32 0.307651 0.455588 0.09671865 :BAN00033: 33 0.393894 0.527819 0.00000000 :BAN00034: 34 0.393894 0.527819 0.00000000 :BAN00035: 35 0.588050 0.851766 0.00000000 :BAN00036: 36 0.695200 0.862256 0.00000000 :BAN00037: 37 0.771442 0.970839 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83029 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049599 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3825 1.2363 1.2381 2.3266 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3906 0.1033 6.1275 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.547093 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643451 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7441 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.459841 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168385410 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5621798512 = 26.1929713275 sum_i Sigma_oo(i)*n(i)/2= 81.9736763815 *n/2= 81.9392939941 :EORB -0.64342396777 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460262766 Ry :2S 001: 2S -59.384814503 Ry :2PP001: 2P* -51.086956789 Ry :2P 001: 2P -50.169540389 Ry :3S 001: 3S -6.055647642 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.141 0.000 0.000 -1423.141 :1S 002: 1S -918.028490888 Ry :2S 002: 2S -117.294156568 Ry :2PP002: 2P* -105.141755504 Ry :2P 002: 2P -102.072373485 Ry :3S 002: 3S -14.906886973 Ry :3PP002: 3P* -10.751584654 Ry :3P 002: 3P -10.320023700 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800145 0.000000 14883.076769 14888.876914 :RTO002: 2 54.279556 0.000000 39112.311258 39166.590815 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138574 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486657 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430541 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167874 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485162 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430901 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002574 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000356 :DIS : CHARGE DISTANCE ( 0.0002574 for atom 1 spin 1) 0.0001465 :BIG check (qbig,qrms,qtot) 0.858D-04 0.130D-03 0.146D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77559 DISTAN 0.433D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.317D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.231D+01 :INFO : Block 2 0.659D+00 :INFO : Block 3 0.140D+01 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 218 :INFO : Reduction 8.6842 Expected 0.9760 Next 0.0871 All 10.2368 :INFO : Bounds 0.512D-01 0.200D+00 0.115D+01 0.512D-01 :DIRM : MEMORY 8/8 RESCALE 3.548 RED 8.684 PRED 0.976 NEXT 0.087 :INFO : DMIXM and Projections 0.512D-01 0.871D-01 :DIRP : |BROYD|= 0.193D-04 |PRATT|= 0.398D-04 ANGLE= 88.4 DEGREES :DIRB : |BROYD|= 0.341D-04 |PRATT|= 0.311D-03 ANGLE= 60.8 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167873 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485172 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430892 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.616970 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.745 0.000 0.000 366.745 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.745 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.745000000 partial forces ------- FeSe.scf0 -------- --------- :ITE242:242. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31471E+00 :EFG001: EFG = 0.46874 *10**21 V / m**2 V20 TOT/SRF= 0.40594 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23437 0.00000 0.00000 -0.23437 0.00000 0.00000 0.00000 -0.23437 0.00000 0.00000 -0.23437 0.00000 0.00000 0.00000 0.46874 0.00000 0.00000 0.46874 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.44332 *10**21 V / m**2 V20 TOT/SRF= -3.84803 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22166 0.00000 0.00000 2.22166 0.00000 0.00000 0.00000 2.22166 0.00000 0.00000 2.22166 0.00000 0.00000 0.00000 -4.44332 0.00000 0.00000 -4.44332 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.820 0.000 0.000 1789.820 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491208E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491208E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461875E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461875E-03 :DEN : DENSITY INTEGRALS = -6223.867492 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65657 0.65093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42490 -0.65657 -0.76833 v5,v5c,v5x 0.17177 0.65093 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75322 -0.67783 v5,v5c,v5x 0.07539 0.75322 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693716 -3.5693716 -3.5608967 -3.5608967 -3.5574958 :EIG00006: -3.5556147 -3.1244462 -3.1243857 -3.1239371 -3.1239162 :EIG00011: -3.1234357 -3.1234357 -3.1233881 -3.1233881 -3.1226986 :EIG00016: -3.1226553 -0.6613438 -0.5701451 -0.0390360 0.0790921 :EIG00021: 0.0955001 0.0955001 0.1523827 0.1593011 0.1593011 :EIG00026: 0.2853686 0.2878377 0.3305231 0.3455619 0.3455619 :EIG00031: 0.3795545 0.4271733 0.5278196 0.5278196 0.5880505 :EIG00036: 0.7364304 0.7983403 0.8923266 0.8923266 0.9149954 :EIG00041: 1.2863424 1.3448123 1.3572709 1.3694799 1.3755288 :EIG00046: 1.3796465 1.3796465 1.4297692 1.4671768 1.4671768 :EIG00051: 1.5864139 1.5864139 1.6774442 1.7094465 1.8900226 :EIG00056: 1.9657633 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082651 0.146898 2.00000000 :BAN00023: 23 0.101123 0.159668 2.00000000 :BAN00024: 24 0.121894 0.179519 2.00000000 :BAN00025: 25 0.157494 0.241779 2.00000000 :BAN00026: 26 0.202942 0.289207 2.00000000 :BAN00027: 27 0.223848 0.300934 2.00000000 :BAN00028: 28 0.226049 0.330523 1.99931427 :BAN00029: 29 0.270008 0.359417 1.92617885 :BAN00030: 30 0.270008 0.359417 1.85899705 :BAN00031: 31 0.307387 0.454382 0.11879021 :BAN00032: 32 0.307653 0.455589 0.09671962 :BAN00033: 33 0.393895 0.527820 0.00000000 :BAN00034: 34 0.393895 0.527820 0.00000000 :BAN00035: 35 0.588050 0.851766 0.00000000 :BAN00036: 36 0.695201 0.862256 0.00000000 :BAN00037: 37 0.771442 0.970839 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83029 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049590 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3825 1.2363 1.2381 2.3266 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3906 0.1033 6.1275 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.547304 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643456 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7441 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.459974 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168351349 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5621798512 = 26.1929713275 sum_i Sigma_oo(i)*n(i)/2= 81.9736763815 *n/2= 81.9392939941 :EORB -0.64342396777 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460260677 Ry :2S 001: 2S -59.384812465 Ry :2PP001: 2P* -51.086954738 Ry :2P 001: 2P -50.169538340 Ry :3S 001: 3S -6.055645963 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.105 0.000 0.000 -1423.105 :1S 002: 1S -918.028491835 Ry :2S 002: 2S -117.294157274 Ry :2PP002: 2P* -105.141756244 Ry :2P 002: 2P -102.072374220 Ry :3S 002: 3S -14.906887436 Ry :3PP002: 3P* -10.751585118 Ry :3P 002: 3P -10.320024159 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800137 0.000000 14883.076813 14888.876950 :RTO002: 2 54.279551 0.000000 39112.311380 39166.590930 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138663 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486569 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430585 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167873 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485172 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430892 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002522 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000317 :DIS : CHARGE DISTANCE ( 0.0002522 for atom 1 spin 1) 0.0001420 :BIG check (qbig,qrms,qtot) 0.841D-04 0.127D-03 0.142D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77558 DISTAN 0.433D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.314D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.235D+01 :INFO : Block 2 0.653D+00 :INFO : Block 3 0.146D+01 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 219 :INFO : Reduction 0.9950 Expected 0.0871 Next 0.0555 All 0.9918 :INFO : Bounds 0.517D-01 0.200D+00 0.180D+01 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 3.638 RED 0.995 PRED 0.087 NEXT 0.055 :INFO : DMIXM and Projections 0.517D-01 0.555D-01 :DIRP : |BROYD|= 0.164D-03 |PRATT|= 0.411D-04 ANGLE= 102.6 DEGREES :DIRB : |BROYD|= 0.446D-03 |PRATT|= 0.311D-03 ANGLE= 129.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167753 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485140 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430984 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.616968 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.715 0.000 0.000 366.715 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.715 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.715000000 partial forces ------- FeSe.scf0 -------- --------- :ITE243:243. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31470E+00 :EFG001: EFG = 0.47040 *10**21 V / m**2 V20 TOT/SRF= 0.40738 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23520 0.00000 0.00000 -0.23520 0.00000 0.00000 0.00000 -0.23520 0.00000 0.00000 -0.23520 0.00000 0.00000 0.00000 0.47040 0.00000 0.00000 0.47040 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.44556 *10**21 V / m**2 V20 TOT/SRF= -3.84997 0.00933 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22278 0.00000 0.00000 2.22278 0.00000 0.00000 0.00000 2.22278 0.00000 0.00000 2.22278 0.00000 0.00000 0.00000 -4.44556 0.00000 0.00000 -4.44556 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.366 0.000 0.000 1790.366 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492435E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492435E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461980E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461980E-03 :DEN : DENSITY INTEGRALS = -6223.867427 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65657 0.65094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42490 -0.65657 -0.76833 v5,v5c,v5x 0.17178 0.65094 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75322 -0.67783 v5,v5c,v5x 0.07539 0.75322 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693740 -3.5693740 -3.5608991 -3.5608991 -3.5575004 :EIG00006: -3.5556192 -3.1244446 -3.1243841 -3.1239354 -3.1239145 :EIG00011: -3.1234328 -3.1234328 -3.1233852 -3.1233852 -3.1226954 :EIG00016: -3.1226521 -0.6613457 -0.5701470 -0.0390354 0.0790908 :EIG00021: 0.0954960 0.0954960 0.1523793 0.1592980 0.1592980 :EIG00026: 0.2853647 0.2878355 0.3305209 0.3455586 0.3455586 :EIG00031: 0.3795514 0.4271752 0.5278177 0.5278177 0.5880466 :EIG00036: 0.7364262 0.7983388 0.8923265 0.8923265 0.9149938 :EIG00041: 1.2863455 1.3448136 1.3572715 1.3694796 1.3755287 :EIG00046: 1.3796424 1.3796424 1.4297669 1.4671762 1.4671762 :EIG00051: 1.5864143 1.5864143 1.6774331 1.7094442 1.8900147 :EIG00056: 1.9657638 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082648 0.146895 2.00000000 :BAN00023: 23 0.101122 0.159665 2.00000000 :BAN00024: 24 0.121891 0.179515 2.00000000 :BAN00025: 25 0.157491 0.241775 2.00000000 :BAN00026: 26 0.202939 0.289203 2.00000000 :BAN00027: 27 0.223845 0.300932 2.00000000 :BAN00028: 28 0.226045 0.330521 1.99931120 :BAN00029: 29 0.270004 0.359414 1.92617977 :BAN00030: 30 0.270004 0.359414 1.85900437 :BAN00031: 31 0.307383 0.454382 0.11878792 :BAN00032: 32 0.307649 0.455588 0.09671675 :BAN00033: 33 0.393892 0.527818 0.00000000 :BAN00034: 34 0.393892 0.527818 0.00000000 :BAN00035: 35 0.588047 0.851764 0.00000000 :BAN00036: 36 0.695197 0.862255 0.00000000 :BAN00037: 37 0.771442 0.970838 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83029 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049609 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3826 1.2363 1.2381 2.3266 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3906 0.1033 6.1275 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.546541 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643446 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7441 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.459096 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168409428 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5621798512 = 26.1929713275 sum_i Sigma_oo(i)*n(i)/2= 81.9736763815 *n/2= 81.9392939941 :EORB -0.64342396777 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460269986 Ry :2S 001: 2S -59.384818043 Ry :2PP001: 2P* -51.086960802 Ry :2P 001: 2P -50.169544360 Ry :3S 001: 3S -6.055648857 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.444 0.000 0.000 -1423.444 :1S 002: 1S -918.028486061 Ry :2S 002: 2S -117.294153175 Ry :2PP002: 2P* -105.141751913 Ry :2P 002: 2P -102.072369923 Ry :3S 002: 3S -14.906884849 Ry :3PP002: 3P* -10.751582530 Ry :3P 002: 3P -10.320021596 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800170 0.000000 14883.076552 14888.876721 :RTO002: 2 54.279569 0.000000 39112.310686 39166.590255 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138484 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486760 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430483 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167753 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485140 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430984 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002420 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000462 :DIS : CHARGE DISTANCE ( 0.0002420 for atom 1 spin 1) 0.0001441 :BIG check (qbig,qrms,qtot) 0.807D-04 0.123D-03 0.144D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77566 DISTAN 0.468D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.332D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.239D+01 :INFO : Block 2 0.647D+00 :INFO : Block 3 0.152D+01 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 220 :INFO : Reduction 1.0696 Expected 0.0555 Next 0.0469 All 1.0583 :INFO : Bounds 0.488D-01 0.200D+00 0.213D+01 0.488D-01 :DIRM : MEMORY 8/8 RESCALE 3.733 RED 1.070 PRED 0.055 NEXT 0.047 :INFO : DMIXM and Projections 0.488D-01 0.469D-01 :DIRP : |BROYD|= 0.342D-04 |PRATT|= 0.431D-04 ANGLE= 110.0 DEGREES :DIRB : |BROYD|= 0.970D-04 |PRATT|= 0.311D-03 ANGLE= 144.7 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167737 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485140 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430992 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.616972 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.922 0.000 0.000 366.922 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.922 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.922000000 partial forces ------- FeSe.scf0 -------- --------- :ITE244:244. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31470E+00 :EFG001: EFG = 0.47089 *10**21 V / m**2 V20 TOT/SRF= 0.40780 -0.05016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23544 0.00000 0.00000 -0.23544 0.00000 0.00000 0.00000 -0.23544 0.00000 0.00000 -0.23544 0.00000 0.00000 0.00000 0.47089 0.00000 0.00000 0.47089 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.44651 *10**21 V / m**2 V20 TOT/SRF= -3.85079 0.00932 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22325 0.00000 0.00000 2.22325 0.00000 0.00000 0.00000 2.22325 0.00000 0.00000 2.22325 0.00000 0.00000 0.00000 -4.44651 0.00000 0.00000 -4.44651 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.426 0.000 0.000 1790.426 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492429E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492429E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462035E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462035E-03 :DEN : DENSITY INTEGRALS = -6223.867354 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65657 0.65094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42490 -0.65657 -0.76833 v5,v5c,v5x 0.17179 0.65094 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75322 -0.67783 v5,v5c,v5x 0.07539 0.75322 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693744 -3.5693744 -3.5608995 -3.5608995 -3.5575017 :EIG00006: -3.5556205 -3.1244452 -3.1243847 -3.1239361 -3.1239152 :EIG00011: -3.1234331 -3.1234331 -3.1233856 -3.1233856 -3.1226956 :EIG00016: -3.1226523 -0.6613461 -0.5701475 -0.0390353 0.0790908 :EIG00021: 0.0954953 0.0954953 0.1523790 0.1592973 0.1592973 :EIG00026: 0.2853638 0.2878348 0.3305207 0.3455579 0.3455579 :EIG00031: 0.3795511 0.4271752 0.5278170 0.5278170 0.5880457 :EIG00036: 0.7364253 0.7983386 0.8923266 0.8923266 0.9149934 :EIG00041: 1.2863458 1.3448141 1.3572716 1.3694796 1.3755286 :EIG00046: 1.3796420 1.3796420 1.4297666 1.4671758 1.4671758 :EIG00051: 1.5864141 1.5864141 1.6774300 1.7094435 1.8900123 :EIG00056: 1.9657639 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082647 0.146895 2.00000000 :BAN00023: 23 0.101122 0.159664 2.00000000 :BAN00024: 24 0.121890 0.179514 2.00000000 :BAN00025: 25 0.157490 0.241775 2.00000000 :BAN00026: 26 0.202938 0.289202 2.00000000 :BAN00027: 27 0.223845 0.300932 2.00000000 :BAN00028: 28 0.226044 0.330521 1.99930942 :BAN00029: 29 0.270003 0.359413 1.92618043 :BAN00030: 30 0.270003 0.359413 1.85900587 :BAN00031: 31 0.307382 0.454381 0.11878795 :BAN00032: 32 0.307648 0.455588 0.09671633 :BAN00033: 33 0.393892 0.527817 0.00000000 :BAN00034: 34 0.393892 0.527817 0.00000000 :BAN00035: 35 0.588046 0.851763 0.00000000 :BAN00036: 36 0.695196 0.862254 0.00000000 :BAN00037: 37 0.771443 0.970838 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83029 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049612 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3826 1.2363 1.2381 2.3266 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3906 0.1033 6.1275 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.546234 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643445 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7441 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.458924 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168439291 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5621798512 = 26.1929713275 sum_i Sigma_oo(i)*n(i)/2= 81.9736763815 *n/2= 81.9392939941 :EORB -0.64342396777 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460271461 Ry :2S 001: 2S -59.384819378 Ry :2PP001: 2P* -51.086962167 Ry :2P 001: 2P -50.169545723 Ry :3S 001: 3S -6.055649548 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.479 0.000 0.000 -1423.479 :1S 002: 1S -918.028486219 Ry :2S 002: 2S -117.294153602 Ry :2PP002: 2P* -105.141752310 Ry :2P 002: 2P -102.072370325 Ry :3S 002: 3S -14.906885272 Ry :3PP002: 3P* -10.751582949 Ry :3P 002: 3P -10.320022012 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800169 0.000000 14883.076476 14888.876645 :RTO002: 2 54.279582 0.000000 39112.310489 39166.590071 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138446 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486783 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430479 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167737 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485140 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430992 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002434 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000474 :DIS : CHARGE DISTANCE ( 0.0002434 for atom 1 spin 1) 0.0001454 :BIG check (qbig,qrms,qtot) 0.811D-04 0.124D-03 0.145D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.476D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.337D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.243D+01 :INFO : Block 2 0.641D+00 :INFO : Block 3 0.159D+01 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 221 :INFO : Reduction 1.0163 Expected 0.0469 Next 0.0295 All 1.0149 :INFO : Bounds 0.481D-01 0.200D+00 0.339D+01 0.481D-01 :DIRM : MEMORY 8/8 RESCALE 3.835 RED 1.016 PRED 0.047 NEXT 0.030 :INFO : DMIXM and Projections 0.481D-01 0.295D-01 :DIRP : |BROYD|= 0.140D-03 |PRATT|= 0.443D-04 ANGLE= 104.6 DEGREES :DIRB : |BROYD|= 0.354D-03 |PRATT|= 0.311D-03 ANGLE= 145.9 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167711 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485158 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430987 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.616973 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.947 0.000 0.000 366.947 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.947 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.947000000 partial forces ------- FeSe.scf0 -------- --------- :ITE245:245. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31470E+00 :EFG001: EFG = 0.47247 *10**21 V / m**2 V20 TOT/SRF= 0.40917 -0.05016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23624 0.00000 0.00000 -0.23624 0.00000 0.00000 0.00000 -0.23624 0.00000 0.00000 -0.23624 0.00000 0.00000 0.00000 0.47247 0.00000 0.00000 0.47247 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.45030 *10**21 V / m**2 V20 TOT/SRF= -3.85407 0.00931 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22515 0.00000 0.00000 2.22515 0.00000 0.00000 0.00000 2.22515 0.00000 0.00000 2.22515 0.00000 0.00000 0.00000 -4.45030 0.00000 0.00000 -4.45030 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.436 0.000 0.000 1790.436 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491819E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491819E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462280E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462280E-03 :DEN : DENSITY INTEGRALS = -6223.867013 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65657 0.65094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42490 -0.65657 -0.76833 v5,v5c,v5x 0.17179 0.65094 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75322 -0.67782 v5,v5c,v5x 0.07539 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693750 -3.5693750 -3.5609001 -3.5609001 -3.5575058 :EIG00006: -3.5556246 -3.1244493 -3.1243888 -3.1239402 -3.1239193 :EIG00011: -3.1234362 -3.1234362 -3.1233886 -3.1233886 -3.1226983 :EIG00016: -3.1226550 -0.6613474 -0.5701491 -0.0390350 0.0790915 :EIG00021: 0.0954936 0.0954936 0.1523793 0.1592958 0.1592958 :EIG00026: 0.2853615 0.2878328 0.3305212 0.3455560 0.3455560 :EIG00031: 0.3795511 0.4271743 0.5278145 0.5278145 0.5880434 :EIG00036: 0.7364230 0.7983382 0.8923270 0.8923270 0.9149923 :EIG00041: 1.2863458 1.3448161 1.3572721 1.3694794 1.3755279 :EIG00046: 1.3796421 1.3796421 1.4297663 1.4671743 1.4671743 :EIG00051: 1.5864128 1.5864128 1.6774193 1.7094412 1.8900044 :EIG00056: 1.9657645 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082645 0.146893 2.00000000 :BAN00023: 23 0.101122 0.159664 2.00000000 :BAN00024: 24 0.121889 0.179513 2.00000000 :BAN00025: 25 0.157489 0.241774 2.00000000 :BAN00026: 26 0.202937 0.289200 2.00000000 :BAN00027: 27 0.223845 0.300930 2.00000000 :BAN00028: 28 0.226043 0.330521 1.99930176 :BAN00029: 29 0.270002 0.359411 1.92618335 :BAN00030: 30 0.270002 0.359411 1.85900971 :BAN00031: 31 0.307380 0.454380 0.11878941 :BAN00032: 32 0.307645 0.455587 0.09671576 :BAN00033: 33 0.393890 0.527815 0.00000000 :BAN00034: 34 0.393890 0.527815 0.00000000 :BAN00035: 35 0.588043 0.851762 0.00000000 :BAN00036: 36 0.695192 0.862253 0.00000000 :BAN00037: 37 0.771443 0.970837 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83028 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049613 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3826 1.2363 1.2381 2.3267 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3906 0.1033 6.1275 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.545127 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643449 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7441 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.458570 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168557957 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5621798512 = 26.1929713275 sum_i Sigma_oo(i)*n(i)/2= 81.9736763815 *n/2= 81.9392939941 :EORB -0.64342396777 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460274477 Ry :2S 001: 2S -59.384823560 Ry :2PP001: 2P* -51.086966262 Ry :2P 001: 2P -50.169549823 Ry :3S 001: 3S -6.055651496 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.475 0.000 0.000 -1423.475 :1S 002: 1S -918.028489895 Ry :2S 002: 2S -117.294157814 Ry :2PP002: 2P* -105.141756484 Ry :2P 002: 2P -102.072374506 Ry :3S 002: 3S -14.906888764 Ry :3PP002: 3P* -10.751586419 Ry :3P 002: 3P -10.320025457 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800153 0.000000 14883.076223 14888.876376 :RTO002: 2 54.279635 0.000000 39112.309835 39166.589469 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138348 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486794 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430517 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167711 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485158 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430987 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002550 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000446 :DIS : CHARGE DISTANCE ( 0.0002550 for atom 1 spin 1) 0.0001498 :BIG check (qbig,qrms,qtot) 0.850D-04 0.129D-03 0.150D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77572 DISTAN 0.504D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.355D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.248D+01 :INFO : Block 2 0.635D+00 :INFO : Block 3 0.168D+01 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 222 :INFO : Reduction 1.0561 Expected 0.0295 Next 0.0285 All 1.0543 :INFO : Bounds 0.456D-01 0.200D+00 0.350D+01 0.456D-01 :DIRM : MEMORY 8/8 RESCALE 3.946 RED 1.056 PRED 0.030 NEXT 0.029 :INFO : DMIXM and Projections 0.456D-01 0.285D-01 :DIRP : |BROYD|= 0.770D-05 |PRATT|= 0.458D-04 ANGLE= 141.5 DEGREES :DIRB : |BROYD|= 0.414D-04 |PRATT|= 0.311D-03 ANGLE= 163.2 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167707 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485158 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430988 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.616974 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.961 0.000 0.000 366.961 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.961 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.961000000 partial forces ------- FeSe.scf0 -------- --------- :ITE246:246. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31470E+00 :EFG001: EFG = 0.47247 *10**21 V / m**2 V20 TOT/SRF= 0.40917 -0.05016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23624 0.00000 0.00000 -0.23624 0.00000 0.00000 0.00000 -0.23624 0.00000 0.00000 -0.23624 0.00000 0.00000 0.00000 0.47247 0.00000 0.00000 0.47247 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.45046 *10**21 V / m**2 V20 TOT/SRF= -3.85421 0.00931 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22523 0.00000 0.00000 2.22523 0.00000 0.00000 0.00000 2.22523 0.00000 0.00000 2.22523 0.00000 0.00000 0.00000 -4.45046 0.00000 0.00000 -4.45046 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.425 0.000 0.000 1790.425 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491808E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491808E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462303E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462303E-03 :DEN : DENSITY INTEGRALS = -6223.866996 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65657 0.65094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42490 -0.65657 -0.76833 v5,v5c,v5x 0.17179 0.65094 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75322 -0.67782 v5,v5c,v5x 0.07539 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693753 -3.5693753 -3.5609004 -3.5609004 -3.5575061 :EIG00006: -3.5556249 -3.1244493 -3.1243888 -3.1239402 -3.1239193 :EIG00011: -3.1234361 -3.1234361 -3.1233886 -3.1233886 -3.1226982 :EIG00016: -3.1226550 -0.6613474 -0.5701491 -0.0390350 0.0790915 :EIG00021: 0.0954936 0.0954936 0.1523791 0.1592957 0.1592957 :EIG00026: 0.2853613 0.2878327 0.3305210 0.3455558 0.3455558 :EIG00031: 0.3795508 0.4271741 0.5278143 0.5278143 0.5880434 :EIG00036: 0.7364229 0.7983382 0.8923270 0.8923270 0.9149922 :EIG00041: 1.2863457 1.3448161 1.3572722 1.3694793 1.3755279 :EIG00046: 1.3796422 1.3796422 1.4297663 1.4671742 1.4671742 :EIG00051: 1.5864127 1.5864127 1.6774189 1.7094411 1.8900041 :EIG00056: 1.9657644 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082645 0.146893 2.00000000 :BAN00023: 23 0.101122 0.159664 2.00000000 :BAN00024: 24 0.121889 0.179512 2.00000000 :BAN00025: 25 0.157489 0.241774 2.00000000 :BAN00026: 26 0.202937 0.289199 2.00000000 :BAN00027: 27 0.223845 0.300930 2.00000000 :BAN00028: 28 0.226043 0.330521 1.99930175 :BAN00029: 29 0.270002 0.359411 1.92618328 :BAN00030: 30 0.270002 0.359411 1.85900994 :BAN00031: 31 0.307380 0.454380 0.11878939 :BAN00032: 32 0.307645 0.455587 0.09671564 :BAN00033: 33 0.393890 0.527814 0.00000000 :BAN00034: 34 0.393890 0.527814 0.00000000 :BAN00035: 35 0.588043 0.851762 0.00000000 :BAN00036: 36 0.695192 0.862253 0.00000000 :BAN00037: 37 0.771443 0.970837 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83028 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049614 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3826 1.2363 1.2381 2.3267 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3906 0.1033 6.1275 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.545132 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643449 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7441 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.458553 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168563170 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5621798512 = 26.1929713275 sum_i Sigma_oo(i)*n(i)/2= 81.9736763815 *n/2= 81.9392939941 :EORB -0.64342396777 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460275057 Ry :2S 001: 2S -59.384824224 Ry :2PP001: 2P* -51.086966922 Ry :2P 001: 2P -50.169550483 Ry :3S 001: 3S -6.055651817 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.469 0.000 0.000 -1423.469 :1S 002: 1S -918.028489776 Ry :2S 002: 2S -117.294157727 Ry :2PP002: 2P* -105.141756393 Ry :2P 002: 2P -102.072374415 Ry :3S 002: 3S -14.906888733 Ry :3PP002: 3P* -10.751586388 Ry :3P 002: 3P -10.320025427 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800152 0.000000 14883.076221 14888.876373 :RTO002: 2 54.279633 0.000000 39112.309813 39166.589446 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138335 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486803 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430515 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167707 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485158 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430988 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002573 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000448 :DIS : CHARGE DISTANCE ( 0.0002573 for atom 1 spin 1) 0.0001511 :BIG check (qbig,qrms,qtot) 0.858D-04 0.131D-03 0.151D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77572 DISTAN 0.507D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.358D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.254D+01 :INFO : Block 2 0.628D+00 :INFO : Block 3 0.179D+01 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 223 :INFO : Reduction 1.0068 Expected 0.0285 Next 0.0281 All 1.0071 :INFO : Bounds 0.453D-01 0.200D+00 0.356D+01 0.453D-01 :DIRM : MEMORY 8/8 RESCALE 4.067 RED 1.007 PRED 0.029 NEXT 0.028 :INFO : DMIXM and Projections 0.453D-01 0.281D-01 :DIRP : |BROYD|= 0.421D-04 |PRATT|= 0.472D-04 ANGLE= 30.7 DEGREES :DIRB : |BROYD|= 0.242D-03 |PRATT|= 0.312D-03 ANGLE= 17.4 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167729 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485160 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430975 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.616974 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.956 0.000 0.000 366.956 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.956 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.956000000 partial forces ------- FeSe.scf0 -------- --------- :ITE247:247. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31470E+00 :EFG001: EFG = 0.47263 *10**21 V / m**2 V20 TOT/SRF= 0.40931 -0.05016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23631 0.00000 0.00000 -0.23631 0.00000 0.00000 0.00000 -0.23631 0.00000 0.00000 -0.23631 0.00000 0.00000 0.00000 0.47263 0.00000 0.00000 0.47263 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.44986 *10**21 V / m**2 V20 TOT/SRF= -3.85370 0.00932 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22493 0.00000 0.00000 2.22493 0.00000 0.00000 0.00000 2.22493 0.00000 0.00000 2.22493 0.00000 0.00000 0.00000 -4.44986 0.00000 0.00000 -4.44986 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.483 0.000 0.000 1790.483 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491737E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491737E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462179E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462179E-03 :DEN : DENSITY INTEGRALS = -6223.867060 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65657 0.65094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42490 -0.65657 -0.76833 v5,v5c,v5x 0.17179 0.65094 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75322 -0.67782 v5,v5c,v5x 0.07539 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693737 -3.5693737 -3.5608988 -3.5608988 -3.5575050 :EIG00006: -3.5556238 -3.1244497 -3.1243892 -3.1239406 -3.1239197 :EIG00011: -3.1234367 -3.1234367 -3.1233891 -3.1233891 -3.1226988 :EIG00016: -3.1226556 -0.6613476 -0.5701494 -0.0390352 0.0790915 :EIG00021: 0.0954939 0.0954939 0.1523800 0.1592959 0.1592959 :EIG00026: 0.2853619 0.2878334 0.3305219 0.3455567 0.3455567 :EIG00031: 0.3795524 0.4271747 0.5278152 0.5278152 0.5880434 :EIG00036: 0.7364231 0.7983383 0.8923269 0.8923269 0.9149923 :EIG00041: 1.2863460 1.3448164 1.3572720 1.3694799 1.3755281 :EIG00046: 1.3796418 1.3796418 1.4297663 1.4671748 1.4671748 :EIG00051: 1.5864134 1.5864134 1.6774203 1.7094410 1.8900048 :EIG00056: 1.9657650 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082646 0.146894 2.00000000 :BAN00023: 23 0.101122 0.159665 2.00000000 :BAN00024: 24 0.121889 0.179513 2.00000000 :BAN00025: 25 0.157489 0.241775 2.00000000 :BAN00026: 26 0.202938 0.289200 2.00000000 :BAN00027: 27 0.223845 0.300930 2.00000000 :BAN00028: 28 0.226043 0.330522 1.99930135 :BAN00029: 29 0.270002 0.359412 1.92618392 :BAN00030: 30 0.270002 0.359412 1.85900889 :BAN00031: 31 0.307381 0.454381 0.11878962 :BAN00032: 32 0.307646 0.455587 0.09671622 :BAN00033: 33 0.393891 0.527815 0.00000000 :BAN00034: 34 0.393891 0.527815 0.00000000 :BAN00035: 35 0.588043 0.851762 0.00000000 :BAN00036: 36 0.695193 0.862253 0.00000000 :BAN00037: 37 0.771444 0.970837 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83029 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049610 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3826 1.2363 1.2381 2.3267 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3906 0.1033 6.1275 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.545009 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643450 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7441 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.458623 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168546442 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5621798512 = 26.1929713275 sum_i Sigma_oo(i)*n(i)/2= 81.9736763815 *n/2= 81.9392939941 :EORB -0.64342396777 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460271883 Ry :2S 001: 2S -59.384820763 Ry :2PP001: 2P* -51.086963461 Ry :2P 001: 2P -50.169547024 Ry :3S 001: 3S -6.055650238 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.498 0.000 0.000 -1423.498 :1S 002: 1S -918.028490772 Ry :2S 002: 2S -117.294158595 Ry :2PP002: 2P* -105.141757284 Ry :2P 002: 2P -102.072375303 Ry :3S 002: 3S -14.906889243 Ry :3PP002: 3P* -10.751586896 Ry :3P 002: 3P -10.320025927 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800161 0.000000 14883.076206 14888.876367 :RTO002: 2 54.279651 0.000000 39112.309866 39166.589516 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138382 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486766 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430528 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167729 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485160 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430975 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002461 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000428 :DIS : CHARGE DISTANCE ( 0.0002461 for atom 1 spin 1) 0.0001444 :BIG check (qbig,qrms,qtot) 0.820D-04 0.125D-03 0.144D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77572 DISTAN 0.489D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.344D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.260D+01 :INFO : Block 2 0.622D+00 :INFO : Block 3 0.193D+01 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 224 :INFO : Reduction 0.9621 Expected 0.0281 Next 0.0294 All 0.9605 :INFO : Bounds 0.472D-01 0.200D+00 0.340D+01 0.472D-01 :DIRM : MEMORY 8/8 RESCALE 4.200 RED 0.962 PRED 0.028 NEXT 0.029 :INFO : DMIXM and Projections 0.472D-01 0.294D-01 :DIRP : |BROYD|= 0.423D-05 |PRATT|= 0.489D-04 ANGLE= 78.5 DEGREES :DIRB : |BROYD|= 0.102D-04 |PRATT|= 0.312D-03 ANGLE= 39.8 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167725 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485161 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430976 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.616973 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.985 0.000 0.000 366.985 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.985 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.985000000 partial forces ------- FeSe.scf0 -------- --------- :ITE248:248. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31470E+00 :EFG001: EFG = 0.47266 *10**21 V / m**2 V20 TOT/SRF= 0.40934 -0.05016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23633 0.00000 0.00000 -0.23633 0.00000 0.00000 0.00000 -0.23633 0.00000 0.00000 -0.23633 0.00000 0.00000 0.00000 0.47266 0.00000 0.00000 0.47266 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.44992 *10**21 V / m**2 V20 TOT/SRF= -3.85375 0.00931 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22496 0.00000 0.00000 2.22496 0.00000 0.00000 0.00000 2.22496 0.00000 0.00000 2.22496 0.00000 0.00000 0.00000 -4.44992 0.00000 0.00000 -4.44992 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.484 0.000 0.000 1790.484 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491737E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491737E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462178E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462178E-03 :DEN : DENSITY INTEGRALS = -6223.867069 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65657 0.65094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42490 -0.65657 -0.76833 v5,v5c,v5x 0.17179 0.65094 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75322 -0.67782 v5,v5c,v5x 0.07539 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693735 -3.5693735 -3.5608986 -3.5608986 -3.5575049 :EIG00006: -3.5556237 -3.1244497 -3.1243892 -3.1239406 -3.1239197 :EIG00011: -3.1234366 -3.1234366 -3.1233891 -3.1233891 -3.1226988 :EIG00016: -3.1226555 -0.6613476 -0.5701494 -0.0390352 0.0790916 :EIG00021: 0.0954940 0.0954940 0.1523801 0.1592959 0.1592959 :EIG00026: 0.2853620 0.2878335 0.3305221 0.3455568 0.3455568 :EIG00031: 0.3795525 0.4271747 0.5278152 0.5278152 0.5880433 :EIG00036: 0.7364231 0.7983383 0.8923269 0.8923269 0.9149923 :EIG00041: 1.2863460 1.3448165 1.3572720 1.3694799 1.3755281 :EIG00046: 1.3796418 1.3796418 1.4297663 1.4671748 1.4671748 :EIG00051: 1.5864134 1.5864134 1.6774200 1.7094410 1.8900045 :EIG00056: 1.9657651 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082646 0.146894 2.00000000 :BAN00023: 23 0.101122 0.159665 2.00000000 :BAN00024: 24 0.121889 0.179513 2.00000000 :BAN00025: 25 0.157489 0.241775 2.00000000 :BAN00026: 26 0.202938 0.289200 2.00000000 :BAN00027: 27 0.223845 0.300930 2.00000000 :BAN00028: 28 0.226043 0.330522 1.99930125 :BAN00029: 29 0.270002 0.359412 1.92618399 :BAN00030: 30 0.270002 0.359412 1.85900877 :BAN00031: 31 0.307381 0.454381 0.11878969 :BAN00032: 32 0.307646 0.455587 0.09671630 :BAN00033: 33 0.393891 0.527815 0.00000000 :BAN00034: 34 0.393891 0.527815 0.00000000 :BAN00035: 35 0.588043 0.851762 0.00000000 :BAN00036: 36 0.695193 0.862253 0.00000000 :BAN00037: 37 0.771444 0.970838 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83029 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049609 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3826 1.2363 1.2381 2.3267 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3906 0.1033 6.1275 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.545009 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643451 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7441 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.458647 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168542734 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5621798512 = 26.1929713275 sum_i Sigma_oo(i)*n(i)/2= 81.9736763815 *n/2= 81.9392939941 :EORB -0.64342396777 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460271840 Ry :2S 001: 2S -59.384820647 Ry :2PP001: 2P* -51.086963355 Ry :2P 001: 2P -50.169546916 Ry :3S 001: 3S -6.055650086 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.498 0.000 0.000 -1423.498 :1S 002: 1S -918.028490601 Ry :2S 002: 2S -117.294158480 Ry :2PP002: 2P* -105.141757160 Ry :2P 002: 2P -102.072375180 Ry :3S 002: 3S -14.906889213 Ry :3PP002: 3P* -10.751586865 Ry :3P 002: 3P -10.320025898 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800161 0.000000 14883.076195 14888.876356 :RTO002: 2 54.279652 0.000000 39112.309839 39166.589491 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138388 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486758 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430533 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167725 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485161 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430976 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002451 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000424 :DIS : CHARGE DISTANCE ( 0.0002451 for atom 1 spin 1) 0.0001438 :BIG check (qbig,qrms,qtot) 0.817D-04 0.124D-03 0.144D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77572 DISTAN 0.488D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.343D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.267D+01 :INFO : Block 2 0.616D+00 :INFO : Block 3 0.212D+01 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 8 Skipping 225 :INFO : Reduction 0.9988 Expected 0.0294 Next 0.0232 All 0.9983 :INFO : Bounds 0.472D-01 0.200D+00 0.430D+01 0.472D-01 :DIRM : MEMORY 8/8 RESCALE 4.346 RED 0.999 PRED 0.029 NEXT 0.023 :INFO : DMIXM and Projections 0.472D-01 0.232D-01 :DIRP : |BROYD|= 0.149D-03 |PRATT|= 0.506D-04 ANGLE= 23.5 DEGREES :DIRB : |BROYD|= 0.849D-03 |PRATT|= 0.312D-03 ANGLE= 18.5 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167667 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485178 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430988 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.616973 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.986 0.000 0.000 366.986 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.986 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.986000000 partial forces ------- FeSe.scf0 -------- --------- :ITE249:249. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31470E+00 :EFG001: EFG = 0.47231 *10**21 V / m**2 V20 TOT/SRF= 0.40903 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23615 0.00000 0.00000 -0.23615 0.00000 0.00000 0.00000 -0.23615 0.00000 0.00000 -0.23615 0.00000 0.00000 0.00000 0.47231 0.00000 0.00000 0.47231 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.44827 *10**21 V / m**2 V20 TOT/SRF= -3.85232 0.00932 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22414 0.00000 0.00000 2.22414 0.00000 0.00000 0.00000 2.22414 0.00000 0.00000 2.22414 0.00000 0.00000 0.00000 -4.44827 0.00000 0.00000 -4.44827 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.428 0.000 0.000 1790.428 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491630E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491630E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461803E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461803E-03 :DEN : DENSITY INTEGRALS = -6223.867671 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65658 0.65094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42490 -0.65658 -0.76833 v5,v5c,v5x 0.17179 0.65094 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75321 -0.67782 v5,v5c,v5x 0.07539 0.75321 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693684 -3.5693684 -3.5608934 -3.5608934 -3.5574973 :EIG00006: -3.5556161 -3.1244456 -3.1243852 -3.1239366 -3.1239157 :EIG00011: -3.1234331 -3.1234331 -3.1233855 -3.1233855 -3.1226954 :EIG00016: -3.1226521 -0.6613470 -0.5701485 -0.0390352 0.0790922 :EIG00021: 0.0954975 0.0954975 0.1523835 0.1592980 0.1592980 :EIG00026: 0.2853670 0.2878378 0.3305250 0.3455617 0.3455617 :EIG00031: 0.3795576 0.4271752 0.5278189 0.5278189 0.5880434 :EIG00036: 0.7364236 0.7983402 0.8923271 0.8923271 0.9149939 :EIG00041: 1.2863462 1.3448176 1.3572723 1.3694821 1.3755276 :EIG00046: 1.3796420 1.3796420 1.4297679 1.4671760 1.4671760 :EIG00051: 1.5864145 1.5864145 1.6774185 1.7094410 1.8900027 :EIG00056: 1.9657673 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082649 0.146895 2.00000000 :BAN00023: 23 0.101123 0.159669 2.00000000 :BAN00024: 24 0.121892 0.179515 2.00000000 :BAN00025: 25 0.157491 0.241779 2.00000000 :BAN00026: 26 0.202942 0.289205 2.00000000 :BAN00027: 27 0.223848 0.300934 2.00000000 :BAN00028: 28 0.226047 0.330525 1.99930735 :BAN00029: 29 0.270007 0.359416 1.92618320 :BAN00030: 30 0.270007 0.359416 1.85899979 :BAN00031: 31 0.307387 0.454384 0.11879034 :BAN00032: 32 0.307652 0.455590 0.09671932 :BAN00033: 33 0.393896 0.527819 0.00000000 :BAN00034: 34 0.393896 0.527819 0.00000000 :BAN00035: 35 0.588043 0.851763 0.00000000 :BAN00036: 36 0.695194 0.862254 0.00000000 :BAN00037: 37 0.771445 0.970839 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83029 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049586 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3826 1.2363 1.2381 2.3266 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3906 0.1033 6.1275 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.545891 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643459 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7441 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.459045 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168325870 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5621798512 = 26.1929713275 sum_i Sigma_oo(i)*n(i)/2= 81.9736763815 *n/2= 81.9392939941 :EORB -0.64342396777 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460265935 Ry :2S 001: 2S -59.384812265 Ry :2PP001: 2P* -51.086955229 Ry :2P 001: 2P -50.169538768 Ry :3S 001: 3S -6.055643776 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.452 0.000 0.000 -1423.452 :1S 002: 1S -918.028482377 Ry :2S 002: 2S -117.294151405 Ry :2PP002: 2P* -105.141749857 Ry :2P 002: 2P -102.072367910 Ry :3S 002: 3S -14.906885369 Ry :3PP002: 3P* -10.751583037 Ry :3P 002: 3P -10.320022135 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800164 0.000000 14883.076047 14888.876211 :RTO002: 2 54.279636 0.000000 39112.309566 39166.589202 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138682 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486530 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430614 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167667 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485178 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430988 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002096 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000341 :DIS : CHARGE DISTANCE ( 0.0002096 for atom 1 spin 1) 0.0001218 :BIG check (qbig,qrms,qtot) 0.699D-04 0.106D-03 0.122D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77572 DISTAN 0.421D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.293D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.312D+01 :INFO : Block 2 0.604D+00 :INFO : Block 3 0.255D+01 :INFO : Dynamic rescale 0.517D+01 :INFO : Number of Memory Steps 8 Skipping 226 :INFO : Reduction 0.8588 Expected 0.0232 Next 0.1136 All 0.8550 :INFO : Bounds 0.552D-01 0.200D+00 0.881D+00 0.552D-01 :DIRM : MEMORY 8/8 RESCALE 5.167 RED 0.859 PRED 0.023 NEXT 0.114 :INFO : DMIXM and Projections 0.552D-01 0.114D+00 :DIRP : |BROYD|= 0.102D-02 |PRATT|= 0.608D-04 ANGLE= 21.0 DEGREES :DIRB : |BROYD|= 0.495D-02 |PRATT|= 0.314D-03 ANGLE= 17.7 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167527 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485259 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430977 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.616968 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.976 0.000 0.000 366.976 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.976 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.976000000 partial forces ------- FeSe.scf0 -------- --------- :ITE250:250. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.46994 *10**21 V / m**2 V20 TOT/SRF= 0.40698 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23497 0.00000 0.00000 -0.23497 0.00000 0.00000 0.00000 -0.23497 0.00000 0.00000 -0.23497 0.00000 0.00000 0.00000 0.46994 0.00000 0.00000 0.46994 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.43515 *10**21 V / m**2 V20 TOT/SRF= -3.84095 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21757 0.00000 0.00000 2.21757 0.00000 0.00000 0.00000 2.21757 0.00000 0.00000 2.21757 0.00000 0.00000 0.00000 -4.43515 0.00000 0.00000 -4.43515 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.264 0.000 0.000 1790.264 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491322E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491322E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459494E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459494E-03 :DEN : DENSITY INTEGRALS = -6223.870665 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65662 0.65094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65662 -0.76831 v5,v5c,v5x 0.17180 0.65094 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693375 -3.5693375 -3.5608622 -3.5608622 -3.5574547 :EIG00006: -3.5555735 -3.1244293 -3.1243688 -3.1239205 -3.1238996 :EIG00011: -3.1234206 -3.1234206 -3.1233731 -3.1233731 -3.1226841 :EIG00016: -3.1226408 -0.6613442 -0.5701445 -0.0390365 0.0790950 :EIG00021: 0.0955166 0.0955166 0.1524035 0.1593098 0.1593098 :EIG00026: 0.2853948 0.2878622 0.3305432 0.3455896 0.3455896 :EIG00031: 0.3795876 0.4271797 0.5278408 0.5278408 0.5880459 :EIG00036: 0.7364300 0.7983497 0.8923271 0.8923271 0.9150023 :EIG00041: 1.2863474 1.3448220 1.3572722 1.3694938 1.3755268 :EIG00046: 1.3796421 1.3796421 1.4297755 1.4671842 1.4671842 :EIG00051: 1.5864225 1.5864225 1.6774273 1.7094431 1.8900045 :EIG00056: 1.9657790 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082667 0.146905 2.00000000 :BAN00023: 23 0.101129 0.159689 2.00000000 :BAN00024: 24 0.121908 0.179529 2.00000000 :BAN00025: 25 0.157503 0.241804 2.00000000 :BAN00026: 26 0.202964 0.289234 2.00000000 :BAN00027: 27 0.223863 0.300956 2.00000000 :BAN00028: 28 0.226067 0.330543 1.99933654 :BAN00029: 29 0.270030 0.359442 1.92618076 :BAN00030: 30 0.270030 0.359442 1.85895147 :BAN00031: 31 0.307421 0.454400 0.11879455 :BAN00032: 32 0.307686 0.455606 0.09673668 :BAN00033: 33 0.393924 0.527841 0.00000000 :BAN00034: 34 0.393924 0.527841 0.00000000 :BAN00035: 35 0.588046 0.851768 0.00000000 :BAN00036: 36 0.695209 0.862262 0.00000000 :BAN00037: 37 0.771453 0.970846 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83031 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049459 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1834 0.0345 2.1280 4.3100 0.0000 1.3825 1.2364 1.2381 2.3265 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1273 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.550263 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643504 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7295 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: 0.1027 0.0780 2.1690 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.461777 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167236909 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5621798512 = 26.1929713275 sum_i Sigma_oo(i)*n(i)/2= 81.9736763815 *n/2= 81.9392939941 :EORB -0.64342396777 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460222696 Ry :2S 001: 2S -59.384756763 Ry :2PP001: 2P* -51.086900839 Ry :2P 001: 2P -50.169484287 Ry :3S 001: 3S -6.055606671 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.284 0.000 0.000 -1423.284 :1S 002: 1S -918.028454758 Ry :2S 002: 2S -117.294126830 Ry :2PP002: 2P* -105.141724619 Ry :2P 002: 2P -102.072342764 Ry :3S 002: 3S -14.906871205 Ry :3PP002: 3P* -10.751568933 Ry :3P 002: 3P -10.320008247 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800213 0.000000 14883.075608 14888.875821 :RTO002: 2 54.279604 0.000000 39112.309295 39166.588899 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140321 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485256 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431069 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167527 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485259 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430977 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000301 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000327 :DIS : CHARGE DISTANCE ( 0.0000327 for atom 2 spin 1) 0.0000314 :BIG check (qbig,qrms,qtot) 0.109D-04 0.222D-04 0.314D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.107D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.269D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.290D+01 :INFO : Block 2 0.630D+00 :INFO : Block 3 0.166D+01 :INFO : Dynamic rescale 0.471D+01 :INFO : Number of Memory Steps 8 Skipping 227 :INFO : Reduction 0.1906 Expected 0.1136 Next 0.9941 All 0.1009 :INFO : Bounds 0.110D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.709 RED 0.191 PRED 0.114 NEXT 0.994 :INFO : DMIXM and Projections 0.101D+00 0.994D+00 :DIRP : |BROYD|= 0.303D-04 |PRATT|= 0.256D-04 ANGLE= 15.8 DEGREES :DIRB : |BROYD|= 0.652D-04 |PRATT|= 0.575D-04 ANGLE= 12.6 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167505 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485258 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430989 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.616942 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.980 0.000 0.000 366.980 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.980 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.980000000 partial forces ------- FeSe.scf0 -------- --------- :ITE251:251. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.47003 *10**21 V / m**2 V20 TOT/SRF= 0.40706 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23501 0.00000 0.00000 -0.23501 0.00000 0.00000 0.00000 -0.23501 0.00000 0.00000 -0.23501 0.00000 0.00000 0.00000 0.47003 0.00000 0.00000 0.47003 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.43484 *10**21 V / m**2 V20 TOT/SRF= -3.84068 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21742 0.00000 0.00000 2.21742 0.00000 0.00000 0.00000 2.21742 0.00000 0.00000 2.21742 0.00000 0.00000 0.00000 -4.43484 0.00000 0.00000 -4.43484 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.199 0.000 0.000 1790.199 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491552E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491552E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459514E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459514E-03 :DEN : DENSITY INTEGRALS = -6223.870408 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65662 0.65094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42492 -0.65662 -0.76831 v5,v5c,v5x 0.17180 0.65094 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693373 -3.5693373 -3.5608620 -3.5608620 -3.5574543 :EIG00006: -3.5555731 -3.1244322 -3.1243717 -3.1239234 -3.1239025 :EIG00011: -3.1234236 -3.1234236 -3.1233761 -3.1233761 -3.1226871 :EIG00016: -3.1226438 -0.6613444 -0.5701448 -0.0390366 0.0790951 :EIG00021: 0.0955169 0.0955169 0.1524040 0.1593098 0.1593098 :EIG00026: 0.2853952 0.2878623 0.3305435 0.3455898 0.3455898 :EIG00031: 0.3795878 0.4271789 0.5278405 0.5278405 0.5880456 :EIG00036: 0.7364298 0.7983497 0.8923271 0.8923271 0.9150024 :EIG00041: 1.2863468 1.3448216 1.3572720 1.3694936 1.3755264 :EIG00046: 1.3796424 1.3796424 1.4297756 1.4671835 1.4671835 :EIG00051: 1.5864218 1.5864218 1.6774252 1.7094429 1.8900029 :EIG00056: 1.9657790 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082667 0.146905 2.00000000 :BAN00023: 23 0.101129 0.159690 2.00000000 :BAN00024: 24 0.121909 0.179529 2.00000000 :BAN00025: 25 0.157503 0.241805 2.00000000 :BAN00026: 26 0.202964 0.289234 2.00000000 :BAN00027: 27 0.223863 0.300956 2.00000000 :BAN00028: 28 0.226068 0.330543 1.99933641 :BAN00029: 29 0.270030 0.359442 1.92618091 :BAN00030: 30 0.270030 0.359442 1.85895049 :BAN00031: 31 0.307421 0.454399 0.11879508 :BAN00032: 32 0.307687 0.455606 0.09673711 :BAN00033: 33 0.393924 0.527841 0.00000000 :BAN00034: 34 0.393924 0.527841 0.00000000 :BAN00035: 35 0.588046 0.851768 0.00000000 :BAN00036: 36 0.695208 0.862261 0.00000000 :BAN00037: 37 0.771453 0.970846 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83031 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049231 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1832 0.0345 2.1280 4.3100 0.0000 1.3848 1.2359 1.2379 2.3246 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1271 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.499493 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643586 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0437 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7295 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: 0.1027 0.0781 2.1691 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.471819 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167424972 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5647188921 = 26.1934606251 sum_i Sigma_oo(i)*n(i)/2= 81.9758677029 *n/2= 82.0091672696 :EORB -0.65332191856 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460223846 Ry :2S 001: 2S -59.384757642 Ry :2PP001: 2P* -51.086901769 Ry :2P 001: 2P -50.169485212 Ry :3S 001: 3S -6.055606442 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.248 0.000 0.000 -1423.248 :1S 002: 1S -918.028462174 Ry :2S 002: 2S -117.294133322 Ry :2PP002: 2P* -105.141731321 Ry :2P 002: 2P -102.072349436 Ry :3S 002: 3S -14.906874293 Ry :3PP002: 3P* -10.751572005 Ry :3P 002: 3P -10.320011250 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800350 0.000000 14883.075633 14888.875983 :RTO002: 2 54.279353 0.000000 39112.309355 39166.588708 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143241 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482975 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431889 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167505 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485258 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430989 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002819 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000900 :DIS : CHARGE DISTANCE ( 0.0002819 for atom 1 spin 1) 0.0001860 :BIG check (qbig,qrms,qtot) 0.940D-04 0.148D-03 0.186D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.697D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.398D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.287D+01 :INFO : Block 2 0.632D+00 :INFO : Block 3 0.163D+01 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 228 :INFO : Reduction 11.4353 Expected 0.9941 Next 0.0734 All 13.5912 :INFO : Bounds 0.503D-01 0.200D+00 0.136D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.653 RED 11.435 PRED 0.994 NEXT 0.073 :INFO : DMIXM and Projections 0.503D-01 0.734D-01 :DIRP : |BROYD|= 0.187D-04 |PRATT|= 0.824D-04 ANGLE= 78.9 DEGREES :DIRB : |BROYD|= 0.391D-04 |PRATT|= 0.390D-03 ANGLE= 104.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167518 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485260 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430981 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626973 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.951 0.000 0.000 366.951 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.951 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.951000000 partial forces ------- FeSe.scf0 -------- --------- :ITE252:252. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.46994 *10**21 V / m**2 V20 TOT/SRF= 0.40698 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23497 0.00000 0.00000 -0.23497 0.00000 0.00000 0.00000 -0.23497 0.00000 0.00000 -0.23497 0.00000 0.00000 0.00000 0.46994 0.00000 0.00000 0.46994 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.43491 *10**21 V / m**2 V20 TOT/SRF= -3.84075 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21746 0.00000 0.00000 2.21746 0.00000 0.00000 0.00000 2.21746 0.00000 0.00000 2.21746 0.00000 0.00000 0.00000 -4.43491 0.00000 0.00000 -4.43491 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.219 0.000 0.000 1790.219 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491407E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491407E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459497E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459497E-03 :DEN : DENSITY INTEGRALS = -6223.870552 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65662 0.65094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42492 -0.65662 -0.76831 v5,v5c,v5x 0.17180 0.65094 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693373 -3.5693373 -3.5608620 -3.5608620 -3.5574543 :EIG00006: -3.5555731 -3.1244307 -3.1243702 -3.1239219 -3.1239010 :EIG00011: -3.1234221 -3.1234221 -3.1233746 -3.1233746 -3.1226855 :EIG00016: -3.1226423 -0.6613442 -0.5701446 -0.0390365 0.0790951 :EIG00021: 0.0955169 0.0955169 0.1524039 0.1593099 0.1593099 :EIG00026: 0.2853951 0.2878624 0.3305434 0.3455898 0.3455898 :EIG00031: 0.3795879 0.4271793 0.5278408 0.5278408 0.5880459 :EIG00036: 0.7364300 0.7983497 0.8923271 0.8923271 0.9150024 :EIG00041: 1.2863470 1.3448218 1.3572721 1.3694938 1.3755266 :EIG00046: 1.3796423 1.3796423 1.4297756 1.4671839 1.4671839 :EIG00051: 1.5864222 1.5864222 1.6774266 1.7094431 1.8900039 :EIG00056: 1.9657790 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082667 0.146905 2.00000000 :BAN00023: 23 0.101129 0.159690 2.00000000 :BAN00024: 24 0.121909 0.179529 2.00000000 :BAN00025: 25 0.157503 0.241805 2.00000000 :BAN00026: 26 0.202964 0.289234 2.00000000 :BAN00027: 27 0.223863 0.300956 2.00000000 :BAN00028: 28 0.226068 0.330543 1.99933654 :BAN00029: 29 0.270030 0.359442 1.92618083 :BAN00030: 30 0.270030 0.359442 1.85895075 :BAN00031: 31 0.307421 0.454400 0.11879489 :BAN00032: 32 0.307687 0.455606 0.09673699 :BAN00033: 33 0.393924 0.527841 0.00000000 :BAN00034: 34 0.393924 0.527841 0.00000000 :BAN00035: 35 0.588046 0.851768 0.00000000 :BAN00036: 36 0.695209 0.862262 0.00000000 :BAN00037: 37 0.771453 0.970846 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83031 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049232 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1832 0.0345 2.1280 4.3100 0.0000 1.3848 1.2359 1.2379 2.3246 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1271 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.499469 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643585 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0437 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7295 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: 0.1027 0.0781 2.1691 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.471820 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167392407 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5647188921 = 26.1934606251 sum_i Sigma_oo(i)*n(i)/2= 81.9758677029 *n/2= 82.0091672696 :EORB -0.65332191856 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460222928 Ry :2S 001: 2S -59.384756931 Ry :2PP001: 2P* -51.086901022 Ry :2P 001: 2P -50.169484469 Ry :3S 001: 3S -6.055606407 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.258 0.000 0.000 -1423.258 :1S 002: 1S -918.028458361 Ry :2S 002: 2S -117.294129956 Ry :2PP002: 2P* -105.141727850 Ry :2P 002: 2P -102.072345980 Ry :3S 002: 3S -14.906872689 Ry :3PP002: 3P* -10.751570410 Ry :3P 002: 3P -10.320009691 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800354 0.000000 14883.075623 14888.875977 :RTO002: 2 54.279350 0.000000 39112.309340 39166.588690 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143237 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482991 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431876 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167518 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485260 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430981 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002818 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000914 :DIS : CHARGE DISTANCE ( 0.0002818 for atom 1 spin 1) 0.0001866 :BIG check (qbig,qrms,qtot) 0.939D-04 0.148D-03 0.187D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77567 DISTAN 0.695D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.399D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.285D+01 :INFO : Block 2 0.633D+00 :INFO : Block 3 0.162D+01 :INFO : Dynamic rescale 0.460D+01 :INFO : Number of Memory Steps 8 Skipping 229 :INFO : Reduction 0.9997 Expected 0.0734 Next 0.0301 All 1.0013 :INFO : Bounds 0.502D-01 0.200D+00 0.333D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 4.604 RED 1.000 PRED 0.073 NEXT 0.030 :INFO : DMIXM and Projections 0.502D-01 0.301D-01 :DIRP : |BROYD|= 0.143D-03 |PRATT|= 0.812D-04 ANGLE= 109.1 DEGREES :DIRB : |BROYD|= 0.291D-03 |PRATT|= 0.389D-03 ANGLE= 90.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167414 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485240 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431053 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626974 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.961 0.000 0.000 366.961 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.961 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.961000000 partial forces ------- FeSe.scf0 -------- --------- :ITE253:253. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.47044 *10**21 V / m**2 V20 TOT/SRF= 0.40741 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23522 0.00000 0.00000 -0.23522 0.00000 0.00000 0.00000 -0.23522 0.00000 0.00000 -0.23522 0.00000 0.00000 0.00000 0.47044 0.00000 0.00000 0.47044 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.43363 *10**21 V / m**2 V20 TOT/SRF= -3.83964 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21682 0.00000 0.00000 2.21682 0.00000 0.00000 0.00000 2.21682 0.00000 0.00000 2.21682 0.00000 0.00000 0.00000 -4.43363 0.00000 0.00000 -4.43363 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.073 0.000 0.000 1790.073 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492609E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492609E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459550E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459550E-03 :DEN : DENSITY INTEGRALS = -6223.869613 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65661 0.65093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42492 -0.65661 -0.76830 v5,v5c,v5x 0.17179 0.65093 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693377 -3.5693377 -3.5608624 -3.5608624 -3.5574536 :EIG00006: -3.5555723 -3.1244403 -3.1243798 -3.1239315 -3.1239106 :EIG00011: -3.1234320 -3.1234320 -3.1233844 -3.1233844 -3.1226955 :EIG00016: -3.1226523 -0.6613451 -0.5701457 -0.0390370 0.0790949 :EIG00021: 0.0955170 0.0955170 0.1524044 0.1593094 0.1593094 :EIG00026: 0.2853956 0.2878621 0.3305432 0.3455901 0.3455901 :EIG00031: 0.3795874 0.4271767 0.5278396 0.5278396 0.5880437 :EIG00036: 0.7364280 0.7983497 0.8923270 0.8923270 0.9150028 :EIG00041: 1.2863453 1.3448205 1.3572712 1.3694929 1.3755247 :EIG00046: 1.3796423 1.3796423 1.4297758 1.4671815 1.4671815 :EIG00051: 1.5864195 1.5864195 1.6774168 1.7094420 1.8899967 :EIG00056: 1.9657788 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082667 0.146904 2.00000000 :BAN00023: 23 0.101128 0.159690 2.00000000 :BAN00024: 24 0.121909 0.179529 2.00000000 :BAN00025: 25 0.157502 0.241805 2.00000000 :BAN00026: 26 0.202964 0.289234 2.00000000 :BAN00027: 27 0.223864 0.300955 2.00000000 :BAN00028: 28 0.226068 0.330543 1.99933797 :BAN00029: 29 0.270031 0.359443 1.92618064 :BAN00030: 30 0.270031 0.359443 1.85894778 :BAN00031: 31 0.307422 0.454399 0.11879574 :BAN00032: 32 0.307687 0.455605 0.09673787 :BAN00033: 33 0.393924 0.527840 0.00000000 :BAN00034: 34 0.393924 0.527840 0.00000000 :BAN00035: 35 0.588044 0.851768 0.00000000 :BAN00036: 36 0.695206 0.862259 0.00000000 :BAN00037: 37 0.771452 0.970845 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83031 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049221 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1832 0.0345 2.1280 4.3100 0.0000 1.3848 1.2359 1.2379 2.3246 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1271 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.499876 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643593 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0437 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7295 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: 0.1027 0.0781 2.1691 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.471917 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167595877 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5647188921 = 26.1934606251 sum_i Sigma_oo(i)*n(i)/2= 81.9758677029 *n/2= 82.0091672696 :EORB -0.65332191856 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460229770 Ry :2S 001: 2S -59.384761761 Ry :2PP001: 2P* -51.086906166 Ry :2P 001: 2P -50.169489585 Ry :3S 001: 3S -6.055606491 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.186 0.000 0.000 -1423.186 :1S 002: 1S -918.028483596 Ry :2S 002: 2S -117.294152167 Ry :2PP002: 2P* -105.141750775 Ry :2P 002: 2P -102.072368806 Ry :3S 002: 3S -14.906882868 Ry :3PP002: 3P* -10.751580535 Ry :3P 002: 3P -10.320019572 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800330 0.000000 14883.075718 14888.876048 :RTO002: 2 54.279357 0.000000 39112.309467 39166.588823 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143292 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482878 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431961 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167414 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485240 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431053 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002866 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000837 :DIS : CHARGE DISTANCE ( 0.0002866 for atom 1 spin 1) 0.0001851 :BIG check (qbig,qrms,qtot) 0.955D-04 0.149D-03 0.185D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77569 DISTAN 0.718D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.399D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.282D+01 :INFO : Block 2 0.634D+00 :INFO : Block 3 0.161D+01 :INFO : Dynamic rescale 0.455D+01 :INFO : Number of Memory Steps 8 Skipping 230 :INFO : Reduction 1.0166 Expected 0.0301 Next 0.0211 All 1.0023 :INFO : Bounds 0.501D-01 0.200D+00 0.473D+01 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 4.549 RED 1.017 PRED 0.030 NEXT 0.021 :INFO : DMIXM and Projections 0.501D-01 0.211D-01 :DIRP : |BROYD|= 0.311D-04 |PRATT|= 0.827D-04 ANGLE= 116.9 DEGREES :DIRB : |BROYD|= 0.495D-04 |PRATT|= 0.389D-03 ANGLE= 91.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167397 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485225 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431076 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626971 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.887 0.000 0.000 366.887 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.887 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.887000000 partial forces ------- FeSe.scf0 -------- --------- :ITE254:254. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.47049 *10**21 V / m**2 V20 TOT/SRF= 0.40745 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23524 0.00000 0.00000 -0.23524 0.00000 0.00000 0.00000 -0.23524 0.00000 0.00000 -0.23524 0.00000 0.00000 0.00000 0.47049 0.00000 0.00000 0.47049 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.43328 *10**21 V / m**2 V20 TOT/SRF= -3.83933 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21664 0.00000 0.00000 2.21664 0.00000 0.00000 0.00000 2.21664 0.00000 0.00000 2.21664 0.00000 0.00000 0.00000 -4.43328 0.00000 0.00000 -4.43328 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.073 0.000 0.000 1790.073 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492878E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492878E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459567E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459567E-03 :DEN : DENSITY INTEGRALS = -6223.869587 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65661 0.65093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42492 -0.65661 -0.76830 v5,v5c,v5x 0.17179 0.65093 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693389 -3.5693389 -3.5608637 -3.5608637 -3.5574545 :EIG00006: -3.5555733 -3.1244395 -3.1243790 -3.1239307 -3.1239098 :EIG00011: -3.1234312 -3.1234312 -3.1233837 -3.1233837 -3.1226948 :EIG00016: -3.1226516 -0.6613450 -0.5701455 -0.0390371 0.0790943 :EIG00021: 0.0955166 0.0955166 0.1524035 0.1593092 0.1593092 :EIG00026: 0.2853947 0.2878614 0.3305420 0.3455894 0.3455894 :EIG00031: 0.3795861 0.4271764 0.5278392 0.5278392 0.5880434 :EIG00036: 0.7364273 0.7983494 0.8923268 0.8923268 0.9150028 :EIG00041: 1.2863452 1.3448202 1.3572712 1.3694929 1.3755244 :EIG00046: 1.3796418 1.3796418 1.4297759 1.4671813 1.4671813 :EIG00051: 1.5864193 1.5864193 1.6774153 1.7094418 1.8899957 :EIG00056: 1.9657785 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082667 0.146904 2.00000000 :BAN00023: 23 0.101128 0.159689 2.00000000 :BAN00024: 24 0.121908 0.179528 2.00000000 :BAN00025: 25 0.157502 0.241804 2.00000000 :BAN00026: 26 0.202964 0.289233 2.00000000 :BAN00027: 27 0.223863 0.300954 2.00000000 :BAN00028: 28 0.226068 0.330542 1.99933962 :BAN00029: 29 0.270030 0.359442 1.92617993 :BAN00030: 30 0.270030 0.359442 1.85894814 :BAN00031: 31 0.307421 0.454398 0.11879503 :BAN00032: 32 0.307686 0.455605 0.09673729 :BAN00033: 33 0.393923 0.527839 0.00000000 :BAN00034: 34 0.393923 0.527839 0.00000000 :BAN00035: 35 0.588043 0.851768 0.00000000 :BAN00036: 36 0.695205 0.862259 0.00000000 :BAN00037: 37 0.771451 0.970845 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83031 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049226 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1832 0.0345 2.1280 4.3100 0.0000 1.3848 1.2359 1.2379 2.3246 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1271 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.499953 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643590 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0437 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7295 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: 0.1027 0.0781 2.1691 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.471898 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167607623 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5647188921 = 26.1934606251 sum_i Sigma_oo(i)*n(i)/2= 81.9758677029 *n/2= 82.0091672696 :EORB -0.65332191856 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460231974 Ry :2S 001: 2S -59.384763694 Ry :2PP001: 2P* -51.086908142 Ry :2P 001: 2P -50.169491557 Ry :3S 001: 3S -6.055607660 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.189 0.000 0.000 -1423.189 :1S 002: 1S -918.028482648 Ry :2S 002: 2S -117.294151342 Ry :2PP002: 2P* -105.141749935 Ry :2P 002: 2P -102.072367969 Ry :3S 002: 3S -14.906882095 Ry :3PP002: 3P* -10.751579763 Ry :3P 002: 3P -10.320018801 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800332 0.000000 14883.075749 14888.876082 :RTO002: 2 54.279342 0.000000 39112.309452 39166.588794 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143252 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482931 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431927 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167397 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485225 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431076 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002826 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000786 :DIS : CHARGE DISTANCE ( 0.0002826 for atom 1 spin 1) 0.0001806 :BIG check (qbig,qrms,qtot) 0.942D-04 0.147D-03 0.181D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77569 DISTAN 0.724D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.398D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.279D+01 :INFO : Block 2 0.635D+00 :INFO : Block 3 0.160D+01 :INFO : Dynamic rescale 0.449D+01 :INFO : Number of Memory Steps 8 Skipping 231 :INFO : Reduction 1.0025 Expected 0.0211 Next 0.0175 All 0.9973 :INFO : Bounds 0.503D-01 0.200D+00 0.570D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.494 RED 1.003 PRED 0.021 NEXT 0.018 :INFO : DMIXM and Projections 0.503D-01 0.175D-01 :DIRP : |BROYD|= 0.244D-04 |PRATT|= 0.826D-04 ANGLE= 120.0 DEGREES :DIRB : |BROYD|= 0.454D-04 |PRATT|= 0.389D-03 ANGLE= 105.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167381 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485214 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431095 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626972 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.884 0.000 0.000 366.884 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.884 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.884000000 partial forces ------- FeSe.scf0 -------- --------- :ITE255:255. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.47056 *10**21 V / m**2 V20 TOT/SRF= 0.40752 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23528 0.00000 0.00000 -0.23528 0.00000 0.00000 0.00000 -0.23528 0.00000 0.00000 -0.23528 0.00000 0.00000 0.00000 0.47056 0.00000 0.00000 0.47056 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.43299 *10**21 V / m**2 V20 TOT/SRF= -3.83908 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21650 0.00000 0.00000 2.21650 0.00000 0.00000 0.00000 2.21650 0.00000 0.00000 2.21650 0.00000 0.00000 0.00000 -4.43299 0.00000 0.00000 -4.43299 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.080 0.000 0.000 1790.080 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493093E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493093E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459576E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459576E-03 :DEN : DENSITY INTEGRALS = -6223.869630 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65662 0.65093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42492 -0.65662 -0.76830 v5,v5c,v5x 0.17180 0.65093 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693395 -3.5693395 -3.5608643 -3.5608643 -3.5574550 :EIG00006: -3.5555737 -3.1244384 -3.1243779 -3.1239296 -3.1239087 :EIG00011: -3.1234302 -3.1234302 -3.1233826 -3.1233826 -3.1226938 :EIG00016: -3.1226505 -0.6613449 -0.5701454 -0.0390372 0.0790940 :EIG00021: 0.0955163 0.0955163 0.1524029 0.1593091 0.1593091 :EIG00026: 0.2853943 0.2878610 0.3305413 0.3455890 0.3455890 :EIG00031: 0.3795854 0.4271763 0.5278391 0.5278391 0.5880431 :EIG00036: 0.7364267 0.7983493 0.8923267 0.8923267 0.9150028 :EIG00041: 1.2863452 1.3448201 1.3572712 1.3694929 1.3755241 :EIG00046: 1.3796415 1.3796415 1.4297760 1.4671812 1.4671812 :EIG00051: 1.5864191 1.5864191 1.6774138 1.7094417 1.8899947 :EIG00056: 1.9657784 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082666 0.146904 2.00000000 :BAN00023: 23 0.101127 0.159688 2.00000000 :BAN00024: 24 0.121908 0.179528 2.00000000 :BAN00025: 25 0.157502 0.241804 2.00000000 :BAN00026: 26 0.202963 0.289233 2.00000000 :BAN00027: 27 0.223862 0.300954 2.00000000 :BAN00028: 28 0.226067 0.330541 1.99934072 :BAN00029: 29 0.270029 0.359442 1.92617952 :BAN00030: 30 0.270029 0.359442 1.85894826 :BAN00031: 31 0.307420 0.454398 0.11879455 :BAN00032: 32 0.307686 0.455605 0.09673694 :BAN00033: 33 0.393922 0.527839 0.00000000 :BAN00034: 34 0.393922 0.527839 0.00000000 :BAN00035: 35 0.588043 0.851768 0.00000000 :BAN00036: 36 0.695205 0.862259 0.00000000 :BAN00037: 37 0.771451 0.970845 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83031 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049230 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1832 0.0345 2.1280 4.3100 0.0000 1.3848 1.2359 1.2379 2.3246 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1271 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.500016 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643588 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0437 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7295 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: 0.1027 0.0781 2.1691 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.471879 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167600323 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5647188921 = 26.1934606251 sum_i Sigma_oo(i)*n(i)/2= 81.9758677029 *n/2= 82.0091672696 :EORB -0.65332191856 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460232952 Ry :2S 001: 2S -59.384764511 Ry :2PP001: 2P* -51.086908980 Ry :2P 001: 2P -50.169492393 Ry :3S 001: 3S -6.055608223 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.195 0.000 0.000 -1423.195 :1S 002: 1S -918.028480592 Ry :2S 002: 2S -117.294149591 Ry :2PP002: 2P* -105.141748129 Ry :2P 002: 2P -102.072366171 Ry :3S 002: 3S -14.906880988 Ry :3PP002: 3P* -10.751578659 Ry :3P 002: 3P -10.320017710 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800335 0.000000 14883.075760 14888.876095 :RTO002: 2 54.279329 0.000000 39112.309407 39166.588736 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143233 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482964 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431904 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167381 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485214 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431095 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002815 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000749 :DIS : CHARGE DISTANCE ( 0.0002815 for atom 1 spin 1) 0.0001782 :BIG check (qbig,qrms,qtot) 0.938D-04 0.146D-03 0.178D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77570 DISTAN 0.729D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.398D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.276D+01 :INFO : Block 2 0.636D+00 :INFO : Block 3 0.159D+01 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 232 :INFO : Reduction 1.0036 Expected 0.0175 Next 0.0175 All 1.0002 :INFO : Bounds 0.502D-01 0.200D+00 0.573D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 4.439 RED 1.004 PRED 0.018 NEXT 0.017 :INFO : DMIXM and Projections 0.502D-01 0.175D-01 :DIRP : |BROYD|= 0.389D-05 |PRATT|= 0.821D-04 ANGLE= 100.0 DEGREES :DIRB : |BROYD|= 0.697D-05 |PRATT|= 0.389D-03 ANGLE= 77.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167377 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485214 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431098 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626973 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.885 0.000 0.000 366.885 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.885 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.885000000 partial forces ------- FeSe.scf0 -------- --------- :ITE256:256. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.47060 *10**21 V / m**2 V20 TOT/SRF= 0.40755 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23530 0.00000 0.00000 -0.23530 0.00000 0.00000 0.00000 -0.23530 0.00000 0.00000 -0.23530 0.00000 0.00000 0.00000 0.47060 0.00000 0.00000 0.47060 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.43300 *10**21 V / m**2 V20 TOT/SRF= -3.83909 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21650 0.00000 0.00000 2.21650 0.00000 0.00000 0.00000 2.21650 0.00000 0.00000 2.21650 0.00000 0.00000 0.00000 -4.43300 0.00000 0.00000 -4.43300 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.081 0.000 0.000 1790.081 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493122E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493122E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459583E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459583E-03 :DEN : DENSITY INTEGRALS = -6223.869639 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65662 0.65093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42492 -0.65662 -0.76830 v5,v5c,v5x 0.17180 0.65093 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693395 -3.5693395 -3.5608642 -3.5608642 -3.5574549 :EIG00006: -3.5555737 -3.1244384 -3.1243779 -3.1239295 -3.1239086 :EIG00011: -3.1234301 -3.1234301 -3.1233826 -3.1233826 -3.1226937 :EIG00016: -3.1226505 -0.6613449 -0.5701454 -0.0390372 0.0790940 :EIG00021: 0.0955163 0.0955163 0.1524029 0.1593091 0.1593091 :EIG00026: 0.2853943 0.2878611 0.3305414 0.3455890 0.3455890 :EIG00031: 0.3795855 0.4271763 0.5278391 0.5278391 0.5880430 :EIG00036: 0.7364267 0.7983493 0.8923267 0.8923267 0.9150028 :EIG00041: 1.2863452 1.3448201 1.3572712 1.3694929 1.3755240 :EIG00046: 1.3796414 1.3796414 1.4297760 1.4671812 1.4671812 :EIG00051: 1.5864191 1.5864191 1.6774135 1.7094416 1.8899944 :EIG00056: 1.9657784 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082666 0.146904 2.00000000 :BAN00023: 23 0.101127 0.159689 2.00000000 :BAN00024: 24 0.121908 0.179528 2.00000000 :BAN00025: 25 0.157502 0.241804 2.00000000 :BAN00026: 26 0.202963 0.289233 2.00000000 :BAN00027: 27 0.223862 0.300954 2.00000000 :BAN00028: 28 0.226067 0.330541 1.99934062 :BAN00029: 29 0.270029 0.359442 1.92617957 :BAN00030: 30 0.270029 0.359442 1.85894827 :BAN00031: 31 0.307420 0.454398 0.11879458 :BAN00032: 32 0.307686 0.455605 0.09673696 :BAN00033: 33 0.393922 0.527839 0.00000000 :BAN00034: 34 0.393922 0.527839 0.00000000 :BAN00035: 35 0.588043 0.851768 0.00000000 :BAN00036: 36 0.695205 0.862259 0.00000000 :BAN00037: 37 0.771451 0.970845 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83031 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049231 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1832 0.0345 2.1280 4.3100 0.0000 1.3848 1.2359 1.2379 2.3246 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1271 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.500011 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643588 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0437 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7295 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: 0.1027 0.0781 2.1691 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.471908 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000003 :SUM : SUM OF EIGENVALUES = -103.167596936 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5647188921 = 26.1934606251 sum_i Sigma_oo(i)*n(i)/2= 81.9758677029 *n/2= 82.0091672696 :EORB -0.65332191856 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460232853 Ry :2S 001: 2S -59.384764432 Ry :2PP001: 2P* -51.086908899 Ry :2P 001: 2P -50.169492312 Ry :3S 001: 3S -6.055608173 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.195 0.000 0.000 -1423.195 :1S 002: 1S -918.028480358 Ry :2S 002: 2S -117.294149413 Ry :2PP002: 2P* -105.141747941 Ry :2P 002: 2P -102.072365984 Ry :3S 002: 3S -14.906880908 Ry :3PP002: 3P* -10.751578579 Ry :3P 002: 3P -10.320017631 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800336 0.000000 14883.075756 14888.876092 :RTO002: 2 54.279329 0.000000 39112.309392 39166.588721 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143240 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482975 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431907 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167377 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485214 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431098 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002810 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000750 :DIS : CHARGE DISTANCE ( 0.0002810 for atom 1 spin 1) 0.0001780 :BIG check (qbig,qrms,qtot) 0.937D-04 0.145D-03 0.178D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77570 DISTAN 0.729D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.398D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.273D+01 :INFO : Block 2 0.637D+00 :INFO : Block 3 0.159D+01 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 233 :INFO : Reduction 0.9998 Expected 0.0175 Next 0.0172 All 0.9994 :INFO : Bounds 0.503D-01 0.200D+00 0.582D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.387 RED 1.000 PRED 0.017 NEXT 0.017 :INFO : DMIXM and Projections 0.503D-01 0.172D-01 :DIRP : |BROYD|= 0.468D-05 |PRATT|= 0.812D-04 ANGLE= 100.6 DEGREES :DIRB : |BROYD|= 0.863D-05 |PRATT|= 0.389D-03 ANGLE= 86.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167387 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485210 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431096 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626971 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.886 0.000 0.000 366.886 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.886 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.886000000 partial forces ------- FeSe.scf0 -------- --------- :ITE257:257. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.47054 *10**21 V / m**2 V20 TOT/SRF= 0.40750 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23527 0.00000 0.00000 -0.23527 0.00000 0.00000 0.00000 -0.23527 0.00000 0.00000 -0.23527 0.00000 0.00000 0.00000 0.47054 0.00000 0.00000 0.47054 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.43293 *10**21 V / m**2 V20 TOT/SRF= -3.83903 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21647 0.00000 0.00000 2.21647 0.00000 0.00000 0.00000 2.21647 0.00000 0.00000 2.21647 0.00000 0.00000 0.00000 -4.43293 0.00000 0.00000 -4.43293 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.083 0.000 0.000 1790.083 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493114E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493114E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459577E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459577E-03 :DEN : DENSITY INTEGRALS = -6223.869618 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65662 0.65093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42492 -0.65662 -0.76830 v5,v5c,v5x 0.17180 0.65093 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693400 -3.5693400 -3.5608647 -3.5608647 -3.5574554 :EIG00006: -3.5555741 -3.1244382 -3.1243777 -3.1239294 -3.1239085 :EIG00011: -3.1234300 -3.1234300 -3.1233825 -3.1233825 -3.1226936 :EIG00016: -3.1226504 -0.6613448 -0.5701453 -0.0390372 0.0790938 :EIG00021: 0.0955161 0.0955161 0.1524025 0.1593091 0.1593091 :EIG00026: 0.2853940 0.2878608 0.3305409 0.3455887 0.3455887 :EIG00031: 0.3795850 0.4271764 0.5278390 0.5278390 0.5880431 :EIG00036: 0.7364266 0.7983492 0.8923267 0.8923267 0.9150028 :EIG00041: 1.2863452 1.3448200 1.3572712 1.3694929 1.3755241 :EIG00046: 1.3796414 1.3796414 1.4297760 1.4671812 1.4671812 :EIG00051: 1.5864192 1.5864192 1.6774140 1.7094417 1.8899949 :EIG00056: 1.9657783 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082666 0.146904 2.00000000 :BAN00023: 23 0.101127 0.159688 2.00000000 :BAN00024: 24 0.121908 0.179528 2.00000000 :BAN00025: 25 0.157502 0.241803 2.00000000 :BAN00026: 26 0.202963 0.289233 2.00000000 :BAN00027: 27 0.223862 0.300954 2.00000000 :BAN00028: 28 0.226067 0.330541 1.99934120 :BAN00029: 29 0.270029 0.359441 1.92617928 :BAN00030: 30 0.270029 0.359441 1.85894850 :BAN00031: 31 0.307420 0.454398 0.11879431 :BAN00032: 32 0.307686 0.455604 0.09673671 :BAN00033: 33 0.393922 0.527839 0.00000000 :BAN00034: 34 0.393922 0.527839 0.00000000 :BAN00035: 35 0.588043 0.851768 0.00000000 :BAN00036: 36 0.695205 0.862259 0.00000000 :BAN00037: 37 0.771451 0.970845 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83031 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049232 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1832 0.0345 2.1280 4.3100 0.0000 1.3848 1.2359 1.2379 2.3246 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1271 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.500010 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643587 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0437 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7295 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: 0.1027 0.0781 2.1691 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.471857 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167606038 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5647188921 = 26.1934606251 sum_i Sigma_oo(i)*n(i)/2= 81.9758677029 *n/2= 82.0091672696 :EORB -0.65332191856 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460233613 Ry :2S 001: 2S -59.384765140 Ry :2PP001: 2P* -51.086909616 Ry :2P 001: 2P -50.169493028 Ry :3S 001: 3S -6.055608673 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.196 0.000 0.000 -1423.196 :1S 002: 1S -918.028480361 Ry :2S 002: 2S -117.294149361 Ry :2PP002: 2P* -105.141747897 Ry :2P 002: 2P -102.072365939 Ry :3S 002: 3S -14.906880798 Ry :3PP002: 3P* -10.751578469 Ry :3P 002: 3P -10.320017521 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800337 0.000000 14883.075770 14888.876107 :RTO002: 2 54.279327 0.000000 39112.309419 39166.588745 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143215 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482985 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431892 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167387 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485210 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431096 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002794 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000738 :DIS : CHARGE DISTANCE ( 0.0002794 for atom 1 spin 1) 0.0001766 :BIG check (qbig,qrms,qtot) 0.931D-04 0.144D-03 0.177D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77570 DISTAN 0.730D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.397D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.270D+01 :INFO : Block 2 0.637D+00 :INFO : Block 3 0.158D+01 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 234 :INFO : Reduction 0.9999 Expected 0.0172 Next 0.0171 All 0.9992 :INFO : Bounds 0.503D-01 0.200D+00 0.585D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.336 RED 1.000 PRED 0.017 NEXT 0.017 :INFO : DMIXM and Projections 0.503D-01 0.171D-01 :DIRP : |BROYD|= 0.117D-05 |PRATT|= 0.804D-04 ANGLE= 99.9 DEGREES :DIRB : |BROYD|= 0.244D-05 |PRATT|= 0.388D-03 ANGLE= 70.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167384 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485211 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431097 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626974 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.887 0.000 0.000 366.887 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.887 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.887000000 partial forces ------- FeSe.scf0 -------- --------- :ITE258:258. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.47054 *10**21 V / m**2 V20 TOT/SRF= 0.40750 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23527 0.00000 0.00000 -0.23527 0.00000 0.00000 0.00000 -0.23527 0.00000 0.00000 -0.23527 0.00000 0.00000 0.00000 0.47054 0.00000 0.00000 0.47054 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.43293 *10**21 V / m**2 V20 TOT/SRF= -3.83903 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21646 0.00000 0.00000 2.21646 0.00000 0.00000 0.00000 2.21646 0.00000 0.00000 2.21646 0.00000 0.00000 0.00000 -4.43293 0.00000 0.00000 -4.43293 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.083 0.000 0.000 1790.083 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493120E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493120E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459578E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459578E-03 :DEN : DENSITY INTEGRALS = -6223.869621 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65662 0.65093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42492 -0.65662 -0.76830 v5,v5c,v5x 0.17180 0.65093 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693399 -3.5693399 -3.5608647 -3.5608647 -3.5574553 :EIG00006: -3.5555741 -3.1244382 -3.1243777 -3.1239294 -3.1239085 :EIG00011: -3.1234300 -3.1234300 -3.1233824 -3.1233824 -3.1226936 :EIG00016: -3.1226504 -0.6613448 -0.5701453 -0.0390372 0.0790938 :EIG00021: 0.0955161 0.0955161 0.1524025 0.1593091 0.1593091 :EIG00026: 0.2853940 0.2878608 0.3305410 0.3455887 0.3455887 :EIG00031: 0.3795850 0.4271763 0.5278390 0.5278390 0.5880431 :EIG00036: 0.7364266 0.7983492 0.8923267 0.8923267 0.9150028 :EIG00041: 1.2863452 1.3448200 1.3572712 1.3694929 1.3755241 :EIG00046: 1.3796414 1.3796414 1.4297760 1.4671812 1.4671812 :EIG00051: 1.5864192 1.5864192 1.6774140 1.7094417 1.8899949 :EIG00056: 1.9657783 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082666 0.146904 2.00000000 :BAN00023: 23 0.101127 0.159688 2.00000000 :BAN00024: 24 0.121908 0.179528 2.00000000 :BAN00025: 25 0.157502 0.241803 2.00000000 :BAN00026: 26 0.202963 0.289233 2.00000000 :BAN00027: 27 0.223862 0.300954 2.00000000 :BAN00028: 28 0.226067 0.330541 1.99934114 :BAN00029: 29 0.270029 0.359441 1.92617930 :BAN00030: 30 0.270029 0.359441 1.85894851 :BAN00031: 31 0.307420 0.454398 0.11879432 :BAN00032: 32 0.307686 0.455604 0.09673673 :BAN00033: 33 0.393922 0.527839 0.00000000 :BAN00034: 34 0.393922 0.527839 0.00000000 :BAN00035: 35 0.588043 0.851768 0.00000000 :BAN00036: 36 0.695205 0.862259 0.00000000 :BAN00037: 37 0.771451 0.970845 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83031 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049232 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1832 0.0345 2.1280 4.3100 0.0000 1.3848 1.2359 1.2379 2.3246 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1271 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.500012 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643587 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0437 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7295 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: 0.1027 0.0781 2.1691 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.471851 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167605322 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5647188921 = 26.1934606251 sum_i Sigma_oo(i)*n(i)/2= 81.9758677029 *n/2= 82.0091672696 :EORB -0.65332191856 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460233545 Ry :2S 001: 2S -59.384765084 Ry :2PP001: 2P* -51.086909558 Ry :2P 001: 2P -50.169492970 Ry :3S 001: 3S -6.055608643 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.197 0.000 0.000 -1423.197 :1S 002: 1S -918.028480332 Ry :2S 002: 2S -117.294149337 Ry :2PP002: 2P* -105.141747873 Ry :2P 002: 2P -102.072365915 Ry :3S 002: 3S -14.906880784 Ry :3PP002: 3P* -10.751578456 Ry :3P 002: 3P -10.320017507 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800337 0.000000 14883.075775 14888.876111 :RTO002: 2 54.279326 0.000000 39112.309420 39166.588746 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143218 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482983 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431893 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167384 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485211 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431097 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002797 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000738 :DIS : CHARGE DISTANCE ( 0.0002797 for atom 1 spin 1) 0.0001767 :BIG check (qbig,qrms,qtot) 0.932D-04 0.145D-03 0.177D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77570 DISTAN 0.730D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.397D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.267D+01 :INFO : Block 2 0.638D+00 :INFO : Block 3 0.157D+01 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 235 :INFO : Reduction 1.0001 Expected 0.0171 Next 0.0168 All 1.0001 :INFO : Bounds 0.503D-01 0.200D+00 0.596D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.289 RED 1.000 PRED 0.017 NEXT 0.017 :INFO : DMIXM and Projections 0.503D-01 0.168D-01 :DIRP : |BROYD|= 0.779D-05 |PRATT|= 0.795D-04 ANGLE= 65.3 DEGREES :DIRB : |BROYD|= 0.114D-04 |PRATT|= 0.388D-03 ANGLE= 91.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167382 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485213 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431096 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626974 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.886 0.000 0.000 366.886 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.886 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.886000000 partial forces ------- FeSe.scf0 -------- --------- :ITE259:259. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.47054 *10**21 V / m**2 V20 TOT/SRF= 0.40750 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23527 0.00000 0.00000 -0.23527 0.00000 0.00000 0.00000 -0.23527 0.00000 0.00000 -0.23527 0.00000 0.00000 0.00000 0.47054 0.00000 0.00000 0.47054 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.43305 *10**21 V / m**2 V20 TOT/SRF= -3.83914 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21653 0.00000 0.00000 2.21653 0.00000 0.00000 0.00000 2.21653 0.00000 0.00000 2.21653 0.00000 0.00000 0.00000 -4.43305 0.00000 0.00000 -4.43305 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.077 0.000 0.000 1790.077 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493073E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493073E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459575E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459575E-03 :DEN : DENSITY INTEGRALS = -6223.869625 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65662 0.65093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42492 -0.65662 -0.76830 v5,v5c,v5x 0.17180 0.65093 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693398 -3.5693398 -3.5608645 -3.5608645 -3.5574551 :EIG00006: -3.5555739 -3.1244383 -3.1243778 -3.1239295 -3.1239086 :EIG00011: -3.1234300 -3.1234300 -3.1233825 -3.1233825 -3.1226937 :EIG00016: -3.1226504 -0.6613448 -0.5701453 -0.0390372 0.0790939 :EIG00021: 0.0955162 0.0955162 0.1524027 0.1593091 0.1593091 :EIG00026: 0.2853942 0.2878609 0.3305411 0.3455889 0.3455889 :EIG00031: 0.3795852 0.4271763 0.5278391 0.5278391 0.5880431 :EIG00036: 0.7364267 0.7983493 0.8923268 0.8923268 0.9150029 :EIG00041: 1.2863452 1.3448201 1.3572713 1.3694929 1.3755241 :EIG00046: 1.3796415 1.3796415 1.4297760 1.4671812 1.4671812 :EIG00051: 1.5864191 1.5864191 1.6774138 1.7094417 1.8899947 :EIG00056: 1.9657784 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082666 0.146904 2.00000000 :BAN00023: 23 0.101127 0.159688 2.00000000 :BAN00024: 24 0.121908 0.179528 2.00000000 :BAN00025: 25 0.157502 0.241803 2.00000000 :BAN00026: 26 0.202963 0.289233 2.00000000 :BAN00027: 27 0.223862 0.300954 2.00000000 :BAN00028: 28 0.226067 0.330541 1.99934113 :BAN00029: 29 0.270029 0.359442 1.92617933 :BAN00030: 30 0.270029 0.359442 1.85894828 :BAN00031: 31 0.307420 0.454398 0.11879442 :BAN00032: 32 0.307686 0.455604 0.09673684 :BAN00033: 33 0.393922 0.527839 0.00000000 :BAN00034: 34 0.393922 0.527839 0.00000000 :BAN00035: 35 0.588043 0.851768 0.00000000 :BAN00036: 36 0.695205 0.862259 0.00000000 :BAN00037: 37 0.771451 0.970845 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83031 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049231 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1832 0.0345 2.1280 4.3100 0.0000 1.3848 1.2359 1.2379 2.3246 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1271 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.500035 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643587 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0437 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7295 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: 0.1027 0.0781 2.1691 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.471858 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167601681 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5647188921 = 26.1934606251 sum_i Sigma_oo(i)*n(i)/2= 81.9758677029 *n/2= 82.0091672696 :EORB -0.65332191856 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460233518 Ry :2S 001: 2S -59.384765002 Ry :2PP001: 2P* -51.086909485 Ry :2P 001: 2P -50.169492897 Ry :3S 001: 3S -6.055608468 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.192 0.000 0.000 -1423.192 :1S 002: 1S -918.028480352 Ry :2S 002: 2S -117.294149374 Ry :2PP002: 2P* -105.141747908 Ry :2P 002: 2P -102.072365950 Ry :3S 002: 3S -14.906880838 Ry :3PP002: 3P* -10.751578510 Ry :3P 002: 3P -10.320017561 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800335 0.000000 14883.075740 14888.876075 :RTO002: 2 54.279327 0.000000 39112.309398 39166.588726 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143222 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482975 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431899 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167382 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485213 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431096 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002800 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000744 :DIS : CHARGE DISTANCE ( 0.0002800 for atom 1 spin 1) 0.0001772 :BIG check (qbig,qrms,qtot) 0.933D-04 0.145D-03 0.177D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77570 DISTAN 0.728D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.397D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.279D+01 :INFO : Block 2 0.612D+00 :INFO : Block 3 0.221D+01 :INFO : Dynamic rescale 0.456D+01 :INFO : Number of Memory Steps 8 Skipping 236 :INFO : Reduction 0.9992 Expected 0.0168 Next 0.6665 All 1.0003 :INFO : Bounds 0.503D-01 0.200D+00 0.150D+00 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.560 RED 0.999 PRED 0.017 NEXT 0.666 :INFO : DMIXM and Projections 0.503D-01 0.666D+00 :DIRP : |BROYD|= 0.159D-02 |PRATT|= 0.844D-04 ANGLE= 50.9 DEGREES :DIRB : |BROYD|= 0.482D-02 |PRATT|= 0.389D-03 ANGLE= 46.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6164352 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485840 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431984 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626974 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.885 0.000 0.000 366.885 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.885 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.885000000 partial forces ------- FeSe.scf0 -------- --------- :ITE260:260. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31471E+00 :EFG001: EFG = 0.46741 *10**21 V / m**2 V20 TOT/SRF= 0.40479 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23371 0.00000 0.00000 -0.23371 0.00000 0.00000 0.00000 -0.23371 0.00000 0.00000 -0.23371 0.00000 0.00000 0.00000 0.46741 0.00000 0.00000 0.46741 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.47094 *10**21 V / m**2 V20 TOT/SRF= -3.87195 0.00928 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.23547 0.00000 0.00000 2.23547 0.00000 0.00000 0.00000 2.23547 0.00000 0.00000 2.23547 0.00000 0.00000 0.00000 -4.47094 0.00000 0.00000 -4.47094 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.401 0.000 0.000 1788.401 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488300E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488300E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461979E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461979E-03 :DEN : DENSITY INTEGRALS = -6223.869541 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65652 0.65085 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42483 -0.65652 -0.76831 v5,v5c,v5x 0.17178 0.65085 -0.47908 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75317 -0.67777 v5,v5c,v5x 0.07540 0.75317 -0.67777 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693606 -3.5693606 -3.5608857 -3.5608857 -3.5574488 :EIG00006: -3.5555676 -3.1244227 -3.1243622 -3.1239141 -3.1238932 :EIG00011: -3.1234046 -3.1234046 -3.1233570 -3.1233570 -3.1226649 :EIG00016: -3.1226216 -0.6613436 -0.5701448 -0.0390336 0.0790966 :EIG00021: 0.0955178 0.0955178 0.1523940 0.1593061 0.1593061 :EIG00026: 0.2854003 0.2878626 0.3305295 0.3455848 0.3455848 :EIG00031: 0.3795642 0.4271551 0.5278244 0.5278244 0.5880250 :EIG00036: 0.7364018 0.7983505 0.8923240 0.8923240 0.9149976 :EIG00041: 1.2863347 1.3448206 1.3572742 1.3694801 1.3755015 :EIG00046: 1.3796456 1.3796456 1.4297767 1.4671552 1.4671552 :EIG00051: 1.5863939 1.5863939 1.6773018 1.7094253 1.8899189 :EIG00056: 1.9657658 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082666 0.146898 2.00000000 :BAN00023: 23 0.101126 0.159680 2.00000000 :BAN00024: 24 0.121907 0.179528 2.00000000 :BAN00025: 25 0.157499 0.241796 2.00000000 :BAN00026: 26 0.202963 0.289239 2.00000000 :BAN00027: 27 0.223861 0.300948 2.00000000 :BAN00028: 28 0.226070 0.330529 1.99936520 :BAN00029: 29 0.270034 0.359439 1.92616358 :BAN00030: 30 0.270034 0.359439 1.85893621 :BAN00031: 31 0.307418 0.454390 0.11879638 :BAN00032: 32 0.307683 0.455596 0.09673863 :BAN00033: 33 0.393914 0.527824 0.00000000 :BAN00034: 34 0.393914 0.527824 0.00000000 :BAN00035: 35 0.588025 0.851770 0.00000000 :BAN00036: 36 0.695164 0.862231 0.00000000 :BAN00037: 37 0.771442 0.970838 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83030 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049176 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1832 0.0345 2.1280 4.3100 0.0000 1.3848 1.2359 1.2380 2.3245 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3906 0.1033 6.1271 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.507574 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643611 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1235 0.0002 -2.7295 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: 0.1027 0.0781 2.1691 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.469620 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167356745 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5647188921 = 26.1934606251 sum_i Sigma_oo(i)*n(i)/2= 81.9758677029 *n/2= 82.0091672696 :EORB -0.65332191856 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460310447 Ry :2S 001: 2S -59.384835744 Ry :2PP001: 2P* -51.086982067 Ry :2P 001: 2P -50.169565302 Ry :3S 001: 3S -6.055623302 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.187 0.000 0.000 -1422.187 :1S 002: 1S -918.028430898 Ry :2S 002: 2S -117.294110534 Ry :2PP002: 2P* -105.141707505 Ry :2P 002: 2P -102.072325778 Ry :3S 002: 3S -14.906857218 Ry :3PP002: 3P* -10.751555016 Ry :3P 002: 3P -10.319994384 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800067 0.000000 14883.071177 14888.871244 :RTO002: 2 54.278756 0.000000 39112.304390 39166.583146 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143843 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482426 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432138 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6164352 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485840 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431984 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002670 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000558 :DIS : CHARGE DISTANCE ( 0.0002670 for atom 1 spin 1) 0.0001614 :BIG check (qbig,qrms,qtot) 0.890D-04 0.136D-03 0.161D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77583 DISTAN 0.637D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.279D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.275D+01 :INFO : Block 2 0.614D+00 :INFO : Block 3 0.217D+01 :INFO : Dynamic rescale 0.449D+01 :INFO : Number of Memory Steps 8 Skipping 237 :INFO : Reduction 0.7931 Expected 0.6665 Next 0.9899 All 0.7104 :INFO : Bounds 0.708D-01 0.200D+00 0.101D+00 0.708D-01 :DIRM : MEMORY 8/8 RESCALE 4.487 RED 0.793 PRED 0.666 NEXT 0.990 :INFO : DMIXM and Projections 0.708D-01 0.990D+00 :DIRP : |BROYD|= 0.165D-03 |PRATT|= 0.102D-03 ANGLE= 75.7 DEGREES :DIRB : |BROYD|= 0.484D-03 |PRATT|= 0.389D-03 ANGLE= 38.8 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6164597 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485556 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432146 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626954 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.214 0.000 0.000 366.214 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.214 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.214000000 partial forces ------- FeSe.scf0 -------- --------- :ITE261:261. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31470E+00 :EFG001: EFG = 0.46488 *10**21 V / m**2 V20 TOT/SRF= 0.40260 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23244 0.00000 0.00000 -0.23244 0.00000 0.00000 0.00000 -0.23244 0.00000 0.00000 -0.23244 0.00000 0.00000 0.00000 0.46488 0.00000 0.00000 0.46488 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.46797 *10**21 V / m**2 V20 TOT/SRF= -3.86938 0.00929 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.23399 0.00000 0.00000 2.23399 0.00000 0.00000 0.00000 2.23399 0.00000 0.00000 2.23399 0.00000 0.00000 0.00000 -4.46797 0.00000 0.00000 -4.46797 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.782 0.000 0.000 1788.782 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489614E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489614E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461963E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461963E-03 :DEN : DENSITY INTEGRALS = -6223.868169 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65655 0.65087 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42486 -0.65655 -0.76831 v5,v5c,v5x 0.17179 0.65087 -0.47907 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75317 -0.67777 v5,v5c,v5x 0.07540 0.75317 -0.67777 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693990 -3.5693990 -3.5609243 -3.5609243 -3.5574721 :EIG00006: -3.5555909 -3.1244147 -3.1243542 -3.1239061 -3.1238852 :EIG00011: -3.1233975 -3.1233975 -3.1233500 -3.1233500 -3.1226582 :EIG00016: -3.1226149 -0.6613433 -0.5701434 -0.0390387 0.0790763 :EIG00021: 0.0955038 0.0955038 0.1523606 0.1593000 0.1593000 :EIG00026: 0.2853806 0.2878467 0.3304916 0.3455638 0.3455638 :EIG00031: 0.3795255 0.4271535 0.5278156 0.5278156 0.5880211 :EIG00036: 0.7363857 0.7983457 0.8923184 0.8923184 0.9149991 :EIG00041: 1.2863348 1.3448204 1.3572748 1.3694792 1.3754987 :EIG00046: 1.3796356 1.3796356 1.4297770 1.4671566 1.4671566 :EIG00051: 1.5863941 1.5863941 1.6772927 1.7094214 1.8899121 :EIG00056: 1.9657570 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082654 0.146891 2.00000000 :BAN00023: 23 0.101110 0.159647 2.00000000 :BAN00024: 24 0.121892 0.179519 2.00000000 :BAN00025: 25 0.157492 0.241765 2.00000000 :BAN00026: 26 0.202939 0.289219 2.00000000 :BAN00027: 27 0.223836 0.300936 2.00000000 :BAN00028: 28 0.226048 0.330492 1.99942794 :BAN00029: 29 0.270008 0.359420 1.92613597 :BAN00030: 30 0.270008 0.359420 1.85894356 :BAN00031: 31 0.307391 0.454376 0.11877099 :BAN00032: 32 0.307656 0.455583 0.09672153 :BAN00033: 33 0.393887 0.527816 0.00000000 :BAN00034: 34 0.393887 0.527816 0.00000000 :BAN00035: 35 0.588021 0.851766 0.00000000 :BAN00036: 36 0.695155 0.862227 0.00000000 :BAN00037: 37 0.771436 0.970831 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83028 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049097 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1830 0.0345 2.1280 4.3100 0.0000 1.3821 1.2373 1.2379 2.3258 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1269 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.592962 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643638 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0437 0.0108 0.7442 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7295 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: 0.1027 0.0780 2.1692 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.450355 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167786962 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5585318945 = 26.1925869421 sum_i Sigma_oo(i)*n(i)/2= 81.9706578901 *n/2= 82.0739790304 :EORB -0.663758544454 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460353338 Ry :2S 001: 2S -59.384878418 Ry :2PP001: 2P* -51.087024882 Ry :2P 001: 2P -50.169608103 Ry :3S 001: 3S -6.055657452 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.406 0.000 0.000 -1422.406 :1S 002: 1S -918.028424553 Ry :2S 002: 2S -117.294104500 Ry :2PP002: 2P* -105.141701473 Ry :2P 002: 2P -102.072319746 Ry :3S 002: 3S -14.906849783 Ry :3PP002: 3P* -10.751547577 Ry :3P 002: 3P -10.319986916 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800331 0.000000 14883.071627 14888.871959 :RTO002: 2 54.279104 0.000000 39112.304468 39166.583573 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144894 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481634 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432404 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6164597 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485556 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432146 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003318 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000613 :DIS : CHARGE DISTANCE ( 0.0003318 for atom 1 spin 1) 0.0001965 :BIG check (qbig,qrms,qtot) 0.111D-03 0.169D-03 0.197D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77584 DISTAN 0.744D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.277D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.268D+01 :INFO : Block 2 0.616D+00 :INFO : Block 3 0.211D+01 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 238 :INFO : Reduction 1.0835 Expected 0.9899 Next 0.4685 All 1.0050 :INFO : Bounds 0.705D-01 0.200D+00 0.213D+00 0.705D-01 :DIRM : MEMORY 8/8 RESCALE 4.366 RED 1.084 PRED 0.990 NEXT 0.469 :INFO : DMIXM and Projections 0.705D-01 0.469D+00 :DIRP : |BROYD|= 0.687D-03 |PRATT|= 0.116D-03 ANGLE= 24.1 DEGREES :DIRB : |BROYD|= 0.211D-02 |PRATT|= 0.388D-03 ANGLE= 43.8 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166123 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485144 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431794 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.637201 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.376 0.000 0.000 366.376 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.376 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.376000000 partial forces ------- FeSe.scf0 -------- --------- :ITE262:262. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.46799 *10**21 V / m**2 V20 TOT/SRF= 0.40530 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23400 0.00000 0.00000 -0.23400 0.00000 0.00000 0.00000 -0.23400 0.00000 0.00000 -0.23400 0.00000 0.00000 0.00000 0.46799 0.00000 0.00000 0.46799 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.45040 *10**21 V / m**2 V20 TOT/SRF= -3.85416 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22520 0.00000 0.00000 2.22520 0.00000 0.00000 0.00000 2.22520 0.00000 0.00000 2.22520 0.00000 0.00000 0.00000 -4.45040 0.00000 0.00000 -4.45040 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.571 0.000 0.000 1789.571 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491733E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491733E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460948E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460948E-03 :DEN : DENSITY INTEGRALS = -6223.867537 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65660 0.65091 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42490 -0.65660 -0.76830 v5,v5c,v5x 0.17180 0.65091 -0.47910 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75319 -0.67779 v5,v5c,v5x 0.07540 0.75319 -0.67779 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694040 -3.5694040 -3.5609292 -3.5609292 -3.5574964 :EIG00006: -3.5556152 -3.1244177 -3.1243573 -3.1239090 -3.1238881 :EIG00011: -3.1234051 -3.1234051 -3.1233576 -3.1233576 -3.1226673 :EIG00016: -3.1226240 -0.6613429 -0.5701424 -0.0390418 0.0790701 :EIG00021: 0.0954954 0.0954954 0.1523546 0.1592983 0.1592983 :EIG00026: 0.2853624 0.2878330 0.3304852 0.3455533 0.3455533 :EIG00031: 0.3795225 0.4271625 0.5278159 0.5278159 0.5880290 :EIG00036: 0.7363925 0.7983403 0.8923190 0.8923190 0.9149990 :EIG00041: 1.2863383 1.3448190 1.3572738 1.3694842 1.3755083 :EIG00046: 1.3796316 1.3796316 1.4297768 1.4671683 1.4671683 :EIG00051: 1.5864052 1.5864052 1.6773422 1.7094267 1.8899465 :EIG00056: 1.9657594 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082647 0.146891 2.00000000 :BAN00023: 23 0.101106 0.159641 2.00000000 :BAN00024: 24 0.121886 0.179515 2.00000000 :BAN00025: 25 0.157491 0.241757 2.00000000 :BAN00026: 26 0.202927 0.289200 2.00000000 :BAN00027: 27 0.223828 0.300927 2.00000000 :BAN00028: 28 0.226036 0.330485 1.99941880 :BAN00029: 29 0.269992 0.359409 1.92614132 :BAN00030: 30 0.269992 0.359409 1.85896242 :BAN00031: 31 0.307376 0.454373 0.11876503 :BAN00032: 32 0.307642 0.455580 0.09671243 :BAN00033: 33 0.393877 0.527816 0.00000000 :BAN00034: 34 0.393877 0.527816 0.00000000 :BAN00035: 35 0.588029 0.851763 0.00000000 :BAN00036: 36 0.695169 0.862238 0.00000000 :BAN00037: 37 0.771438 0.970832 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83027 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049203 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1831 0.0345 2.1280 4.3100 0.0000 1.3821 1.2373 1.2379 2.3259 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1270 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.587322 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643585 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0437 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1027 0.0780 2.1691 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.450859 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168200693 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5585318945 = 26.1925869421 sum_i Sigma_oo(i)*n(i)/2= 81.9706578901 *n/2= 82.0739790304 :EORB -0.663758544454 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460341948 Ry :2S 001: 2S -59.384870155 Ry :2PP001: 2P* -51.087015851 Ry :2P 001: 2P -50.169599144 Ry :3S 001: 3S -6.055668154 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.875 0.000 0.000 -1422.875 :1S 002: 1S -918.028441960 Ry :2S 002: 2S -117.294117450 Ry :2PP002: 2P* -105.141715075 Ry :2P 002: 2P -102.072333251 Ry :3S 002: 3S -14.906856412 Ry :3PP002: 3P* -10.751554157 Ry :3P 002: 3P -10.319993367 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800486 0.000000 14883.073837 14888.874322 :RTO002: 2 54.279310 0.000000 39112.306715 39166.586024 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143821 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482696 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431879 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166123 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485144 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431794 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002325 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000344 :DIS : CHARGE DISTANCE ( 0.0002325 for atom 1 spin 1) 0.0001335 :BIG check (qbig,qrms,qtot) 0.775D-04 0.118D-03 0.133D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77578 DISTAN 0.451D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.192D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.265D+01 :INFO : Block 2 0.617D+00 :INFO : Block 3 0.206D+01 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 239 :INFO : Reduction 0.6517 Expected 0.4685 Next 0.3815 All 0.6873 :INFO : Bounds 0.103D+00 0.200D+00 0.262D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.301 RED 0.652 PRED 0.469 NEXT 0.381 :INFO : DMIXM and Projections 0.103D+00 0.381D+00 :DIRP : |BROYD|= 0.295D-03 |PRATT|= 0.100D-03 ANGLE= 28.9 DEGREES :DIRB : |BROYD|= 0.891D-03 |PRATT|= 0.388D-03 ANGLE= 40.4 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167088 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484863 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431593 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.637227 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.696 0.000 0.000 366.696 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.696 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.696000000 partial forces ------- FeSe.scf0 -------- --------- :ITE263:263. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.47214 *10**21 V / m**2 V20 TOT/SRF= 0.40889 -0.05021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23607 0.00000 0.00000 -0.23607 0.00000 0.00000 0.00000 -0.23607 0.00000 0.00000 -0.23607 0.00000 0.00000 0.00000 0.47214 0.00000 0.00000 0.47214 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.44219 *10**21 V / m**2 V20 TOT/SRF= -3.84705 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22110 0.00000 0.00000 2.22110 0.00000 0.00000 0.00000 2.22110 0.00000 0.00000 2.22110 0.00000 0.00000 0.00000 -4.44219 0.00000 0.00000 -4.44219 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.835 0.000 0.000 1789.835 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491793E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491793E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460612E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460612E-03 :DEN : DENSITY INTEGRALS = -6223.866660 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65661 0.65093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42492 -0.65661 -0.76831 v5,v5c,v5x 0.17181 0.65093 -0.47912 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75320 -0.67780 v5,v5c,v5x 0.07540 0.75320 -0.67780 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694116 -3.5694116 -3.5609369 -3.5609369 -3.5575261 :EIG00006: -3.5556450 -3.1244210 -3.1243605 -3.1239122 -3.1238913 :EIG00011: -3.1234105 -3.1234105 -3.1233630 -3.1233630 -3.1226734 :EIG00016: -3.1226301 -0.6613424 -0.5701417 -0.0390439 0.0790674 :EIG00021: 0.0954862 0.0954862 0.1523498 0.1592954 0.1592954 :EIG00026: 0.2853416 0.2878159 0.3304798 0.3455399 0.3455399 :EIG00031: 0.3795178 0.4271662 0.5278107 0.5278107 0.5880335 :EIG00036: 0.7363956 0.7983336 0.8923200 0.8923200 0.9149952 :EIG00041: 1.2863380 1.3448175 1.3572734 1.3694857 1.3755134 :EIG00046: 1.3796304 1.3796304 1.4297766 1.4671734 1.4671734 :EIG00051: 1.5864097 1.5864097 1.6773684 1.7094277 1.8899655 :EIG00056: 1.9657593 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082639 0.146890 2.00000000 :BAN00023: 23 0.101104 0.159636 2.00000000 :BAN00024: 24 0.121880 0.179510 2.00000000 :BAN00025: 25 0.157488 0.241748 2.00000000 :BAN00026: 26 0.202914 0.289179 2.00000000 :BAN00027: 27 0.223821 0.300914 2.00000000 :BAN00028: 28 0.226023 0.330480 1.99939906 :BAN00029: 29 0.269975 0.359397 1.92615333 :BAN00030: 30 0.269975 0.359397 1.85899069 :BAN00031: 31 0.307358 0.454367 0.11876800 :BAN00032: 32 0.307624 0.455574 0.09670643 :BAN00033: 33 0.393865 0.527811 0.00000000 :BAN00034: 34 0.393865 0.527811 0.00000000 :BAN00035: 35 0.588034 0.851760 0.00000000 :BAN00036: 36 0.695173 0.862243 0.00000000 :BAN00037: 37 0.771438 0.970831 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049297 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1832 0.0345 2.1280 4.3100 0.0000 1.3822 1.2372 1.2378 2.3260 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1271 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.580768 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643541 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0437 0.0108 0.7441 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1027 0.0780 2.1690 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.450937 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168649570 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5585318945 = 26.1925869421 sum_i Sigma_oo(i)*n(i)/2= 81.9706578901 *n/2= 82.0739790304 :EORB -0.663758544454 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460342836 Ry :2S 001: 2S -59.384876699 Ry :2PP001: 2P* -51.087021550 Ry :2P 001: 2P -50.169604919 Ry :3S 001: 3S -6.055683382 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.022 0.000 0.000 -1423.022 :1S 002: 1S -918.028454477 Ry :2S 002: 2S -117.294127185 Ry :2PP002: 2P* -105.141725246 Ry :2P 002: 2P -102.072343359 Ry :3S 002: 3S -14.906861459 Ry :3PP002: 3P* -10.751559173 Ry :3P 002: 3P -10.319998287 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800563 0.000000 14883.074837 14888.875399 :RTO002: 2 54.279408 0.000000 39112.307862 39166.587270 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142815 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483637 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431441 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167088 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484863 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431593 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001492 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000220 :DIS : CHARGE DISTANCE ( 0.0001492 for atom 1 spin 1) 0.0000856 :BIG check (qbig,qrms,qtot) 0.497D-04 0.754D-04 0.856D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77574 DISTAN 0.319D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.142D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.262D+01 :INFO : Block 2 0.619D+00 :INFO : Block 3 0.203D+01 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 240 :INFO : Reduction 0.7236 Expected 0.3815 Next 0.2346 All 0.7366 :INFO : Bounds 0.139D+00 0.200D+00 0.426D+00 0.139D+00 :DIRM : MEMORY 8/8 RESCALE 4.251 RED 0.724 PRED 0.381 NEXT 0.235 :INFO : DMIXM and Projections 0.139D+00 0.235D+00 :DIRP : |BROYD|= 0.308D-03 |PRATT|= 0.954D-04 ANGLE= 47.3 DEGREES :DIRB : |BROYD|= 0.103D-02 |PRATT|= 0.387D-03 ANGLE= 27.4 DEGREES MSEC1 MIXING SCHEME WITH 0.139 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168278 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484626 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431235 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.637249 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.813 0.000 0.000 366.813 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.813 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.813000000 partial forces ------- FeSe.scf0 -------- --------- :ITE264:264. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.47850 *10**21 V / m**2 V20 TOT/SRF= 0.41440 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23925 0.00000 0.00000 -0.23925 0.00000 0.00000 0.00000 -0.23925 0.00000 0.00000 -0.23925 0.00000 0.00000 0.00000 0.47850 0.00000 0.00000 0.47850 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.43473 *10**21 V / m**2 V20 TOT/SRF= -3.84059 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21736 0.00000 0.00000 2.21736 0.00000 0.00000 0.00000 2.21736 0.00000 0.00000 2.21736 0.00000 0.00000 0.00000 -4.43473 0.00000 0.00000 -4.43473 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.757 0.000 0.000 1789.757 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489796E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489796E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460534E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460534E-03 :DEN : DENSITY INTEGRALS = -6223.866103 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65661 0.65094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65661 -0.76832 v5,v5c,v5x 0.17181 0.65094 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75322 -0.67781 v5,v5c,v5x 0.07541 0.75322 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694033 -3.5694033 -3.5609286 -3.5609286 -3.5575536 :EIG00006: -3.5556725 -3.1244331 -3.1243726 -3.1239242 -3.1239033 :EIG00011: -3.1234246 -3.1234246 -3.1233771 -3.1233771 -3.1226881 :EIG00016: -3.1226448 -0.6613425 -0.5701424 -0.0390443 0.0790747 :EIG00021: 0.0954808 0.0954808 0.1523599 0.1592939 0.1592939 :EIG00026: 0.2853242 0.2878010 0.3304920 0.3455320 0.3455320 :EIG00031: 0.3795302 0.4271693 0.5278066 0.5278066 0.5880405 :EIG00036: 0.7364070 0.7983272 0.8923237 0.8923237 0.9149883 :EIG00041: 1.2863359 1.3448161 1.3572728 1.3694870 1.3755204 :EIG00046: 1.3796350 1.3796350 1.4297757 1.4671773 1.4671773 :EIG00051: 1.5864134 1.5864134 1.6774012 1.7094294 1.8899896 :EIG00056: 1.9657627 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082635 0.146892 2.00000000 :BAN00023: 23 0.101109 0.159645 2.00000000 :BAN00024: 24 0.121879 0.179507 2.00000000 :BAN00025: 25 0.157487 0.241752 2.00000000 :BAN00026: 26 0.202909 0.289161 2.00000000 :BAN00027: 27 0.223826 0.300902 2.00000000 :BAN00028: 28 0.226018 0.330492 1.99932889 :BAN00029: 29 0.269965 0.359389 1.92617738 :BAN00030: 30 0.269965 0.359389 1.85901493 :BAN00031: 31 0.307348 0.454365 0.11877755 :BAN00032: 32 0.307613 0.455572 0.09670125 :BAN00033: 33 0.393863 0.527807 0.00000000 :BAN00034: 34 0.393863 0.527807 0.00000000 :BAN00035: 35 0.588040 0.851759 0.00000000 :BAN00036: 36 0.695181 0.862248 0.00000000 :BAN00037: 37 0.771440 0.970832 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049330 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1832 0.0345 2.1280 4.3100 0.0000 1.3822 1.2371 1.2378 2.3261 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1271 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.570269 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643535 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7441 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.451512 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169002030 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5585318945 = 26.1925869421 sum_i Sigma_oo(i)*n(i)/2= 81.9706578901 *n/2= 82.0739790304 :EORB -0.663758544454 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460308608 Ry :2S 001: 2S -59.384858147 Ry :2PP001: 2P* -51.087000760 Ry :2P 001: 2P -50.169584330 Ry :3S 001: 3S -6.055687053 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.951 0.000 0.000 -1422.951 :1S 002: 1S -918.028479179 Ry :2S 002: 2S -117.294147881 Ry :2PP002: 2P* -105.141746576 Ry :2P 002: 2P -102.072364596 Ry :3S 002: 3S -14.906875463 Ry :3PP002: 3P* -10.751573126 Ry :3P 002: 3P -10.320012101 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800585 0.000000 14883.075396 14888.875981 :RTO002: 2 54.279584 0.000000 39112.309106 39166.588690 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142285 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483964 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431378 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168278 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484626 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431235 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000629 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000148 :DIS : CHARGE DISTANCE ( 0.0000629 for atom 1 spin 1) 0.0000388 :BIG check (qbig,qrms,qtot) 0.210D-04 0.323D-04 0.388D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77566 DISTAN 0.218D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.827D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.258D+01 :INFO : Block 2 0.621D+00 :INFO : Block 3 0.199D+01 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 241 :INFO : Reduction 0.6355 Expected 0.2346 Next 0.3217 All 0.5892 :INFO : Bounds 0.236D+00 0.200D+00 0.311D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.162 RED 0.635 PRED 0.235 NEXT 0.322 :INFO : DMIXM and Projections 0.200D+00 0.322D+00 :DIRP : |BROYD|= 0.650D-04 |PRATT|= 0.918D-04 ANGLE= 42.9 DEGREES :DIRB : |BROYD|= 0.243D-03 |PRATT|= 0.328D-03 ANGLE= 31.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168537 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484541 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431190 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.637259 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.806 0.000 0.000 366.806 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.806 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.806000000 partial forces ------- FeSe.scf0 -------- --------- :ITE265:265. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.47886 *10**21 V / m**2 V20 TOT/SRF= 0.41470 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23943 0.00000 0.00000 -0.23943 0.00000 0.00000 0.00000 -0.23943 0.00000 0.00000 -0.23943 0.00000 0.00000 0.00000 0.47886 0.00000 0.00000 0.47886 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.43210 *10**21 V / m**2 V20 TOT/SRF= -3.83831 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21605 0.00000 0.00000 2.21605 0.00000 0.00000 0.00000 2.21605 0.00000 0.00000 2.21605 0.00000 0.00000 0.00000 -4.43210 0.00000 0.00000 -4.43210 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.748 0.000 0.000 1789.748 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489561E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489561E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460585E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460585E-03 :DEN : DENSITY INTEGRALS = -6223.866260 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65661 0.65094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65661 -0.76832 v5,v5c,v5x 0.17181 0.65094 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75322 -0.67782 v5,v5c,v5x 0.07541 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694040 -3.5694040 -3.5609293 -3.5609293 -3.5575584 :EIG00006: -3.5556773 -3.1244314 -3.1243709 -3.1239225 -3.1239016 :EIG00011: -3.1234237 -3.1234237 -3.1233761 -3.1233761 -3.1226874 :EIG00016: -3.1226441 -0.6613420 -0.5701418 -0.0390445 0.0790747 :EIG00021: 0.0954795 0.0954795 0.1523593 0.1592938 0.1592938 :EIG00026: 0.2853207 0.2877981 0.3304918 0.3455300 0.3455300 :EIG00031: 0.3795297 0.4271698 0.5278061 0.5278061 0.5880417 :EIG00036: 0.7364084 0.7983261 0.8923240 0.8923240 0.9149875 :EIG00041: 1.2863357 1.3448156 1.3572730 1.3694874 1.3755215 :EIG00046: 1.3796352 1.3796352 1.4297760 1.4671784 1.4671784 :EIG00051: 1.5864144 1.5864144 1.6774067 1.7094299 1.8899938 :EIG00056: 1.9657627 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082633 0.146892 2.00000000 :BAN00023: 23 0.101109 0.159644 2.00000000 :BAN00024: 24 0.121878 0.179507 2.00000000 :BAN00025: 25 0.157487 0.241750 2.00000000 :BAN00026: 26 0.202907 0.289158 2.00000000 :BAN00027: 27 0.223825 0.300900 2.00000000 :BAN00028: 28 0.226017 0.330492 1.99932282 :BAN00029: 29 0.269963 0.359388 1.92617951 :BAN00030: 30 0.269963 0.359388 1.85902008 :BAN00031: 31 0.307345 0.454364 0.11877777 :BAN00032: 32 0.307611 0.455571 0.09669982 :BAN00033: 33 0.393861 0.527806 0.00000000 :BAN00034: 34 0.393861 0.527806 0.00000000 :BAN00035: 35 0.588042 0.851759 0.00000000 :BAN00036: 36 0.695182 0.862249 0.00000000 :BAN00037: 37 0.771440 0.970832 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049345 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1833 0.0345 2.1280 4.3100 0.0000 1.3822 1.2371 1.2378 2.3262 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1271 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.569070 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643527 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7441 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.451652 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169024975 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5585318945 = 26.1925869421 sum_i Sigma_oo(i)*n(i)/2= 81.9706578901 *n/2= 82.0739790304 :EORB -0.663758544454 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460300300 Ry :2S 001: 2S -59.384853987 Ry :2PP001: 2P* -51.086996003 Ry :2P 001: 2P -50.169579627 Ry :3S 001: 3S -6.055689087 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.940 0.000 0.000 -1422.940 :1S 002: 1S -918.028476125 Ry :2S 002: 2S -117.294145017 Ry :2PP002: 2P* -105.141743635 Ry :2P 002: 2P -102.072361665 Ry :3S 002: 3S -14.906874252 Ry :3PP002: 3P* -10.751571921 Ry :3P 002: 3P -10.320010928 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800602 0.000000 14883.075518 14888.876120 :RTO002: 2 54.279588 0.000000 39112.309257 39166.588845 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142135 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484119 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431299 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168537 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484541 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431190 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000403 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000108 :DIS : CHARGE DISTANCE ( 0.0000403 for atom 1 spin 1) 0.0000256 :BIG check (qbig,qrms,qtot) 0.134D-04 0.209D-04 0.256D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77565 DISTAN 0.192D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.704D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.252D+01 :INFO : Block 2 0.622D+00 :INFO : Block 3 0.197D+01 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 242 :INFO : Reduction 0.8663 Expected 0.3217 Next 0.1794 All 0.8535 :INFO : Bounds 0.234D+00 0.200D+00 0.557D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.070 RED 0.866 PRED 0.322 NEXT 0.179 :INFO : DMIXM and Projections 0.200D+00 0.179D+00 :DIRP : |BROYD|= 0.936D-04 |PRATT|= 0.791D-04 ANGLE= 25.3 DEGREES :DIRB : |BROYD|= 0.315D-03 |PRATT|= 0.279D-03 ANGLE= 36.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168755 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484459 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431163 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.637263 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.808 0.000 0.000 366.808 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.808 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.808000000 partial forces ------- FeSe.scf0 -------- --------- :ITE266:266. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.47801 *10**21 V / m**2 V20 TOT/SRF= 0.41397 -0.05016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23901 0.00000 0.00000 -0.23901 0.00000 0.00000 0.00000 -0.23901 0.00000 0.00000 -0.23901 0.00000 0.00000 0.00000 0.47801 0.00000 0.00000 0.47801 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.42814 *10**21 V / m**2 V20 TOT/SRF= -3.83488 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21407 0.00000 0.00000 2.21407 0.00000 0.00000 0.00000 2.21407 0.00000 0.00000 2.21407 0.00000 0.00000 0.00000 -4.42814 0.00000 0.00000 -4.42814 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.709 0.000 0.000 1789.709 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489663E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489663E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460738E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460738E-03 :DEN : DENSITY INTEGRALS = -6223.866741 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65661 0.65094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42494 -0.65661 -0.76832 v5,v5c,v5x 0.17181 0.65094 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694023 -3.5694023 -3.5609275 -3.5609275 -3.5575563 :EIG00006: -3.5556752 -3.1244284 -3.1243680 -3.1239195 -3.1238986 :EIG00011: -3.1234218 -3.1234218 -3.1233743 -3.1233743 -3.1226859 :EIG00016: -3.1226426 -0.6613415 -0.5701412 -0.0390446 0.0790752 :EIG00021: 0.0954803 0.0954803 0.1523599 0.1592945 0.1592945 :EIG00026: 0.2853215 0.2877988 0.3304933 0.3455313 0.3455313 :EIG00031: 0.3795307 0.4271700 0.5278075 0.5278075 0.5880427 :EIG00036: 0.7364101 0.7983264 0.8923240 0.8923240 0.9149876 :EIG00041: 1.2863355 1.3448148 1.3572733 1.3694881 1.3755222 :EIG00046: 1.3796354 1.3796354 1.4297765 1.4671792 1.4671792 :EIG00051: 1.5864150 1.5864150 1.6774101 1.7094311 1.8899964 :EIG00056: 1.9657631 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082634 0.146893 2.00000000 :BAN00023: 23 0.101109 0.159645 2.00000000 :BAN00024: 24 0.121879 0.179508 2.00000000 :BAN00025: 25 0.157488 0.241751 2.00000000 :BAN00026: 26 0.202907 0.289159 2.00000000 :BAN00027: 27 0.223825 0.300900 2.00000000 :BAN00028: 28 0.226018 0.330493 1.99932140 :BAN00029: 29 0.269964 0.359389 1.92617991 :BAN00030: 30 0.269964 0.359389 1.85902061 :BAN00031: 31 0.307347 0.454365 0.11877788 :BAN00032: 32 0.307612 0.455572 0.09670020 :BAN00033: 33 0.393862 0.527808 0.00000000 :BAN00034: 34 0.393862 0.527808 0.00000000 :BAN00035: 35 0.588043 0.851759 0.00000000 :BAN00036: 36 0.695184 0.862250 0.00000000 :BAN00037: 37 0.771440 0.970833 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049341 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1833 0.0345 2.1280 4.3100 0.0000 1.3822 1.2371 1.2378 2.3262 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1271 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.569245 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643528 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7441 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.452020 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168937795 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5585318945 = 26.1925869421 sum_i Sigma_oo(i)*n(i)/2= 81.9706578901 *n/2= 82.0739790304 :EORB -0.663758544454 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460284968 Ry :2S 001: 2S -59.384843142 Ry :2PP001: 2P* -51.086984482 Ry :2P 001: 2P -50.169568167 Ry :3S 001: 3S -6.055686960 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.916 0.000 0.000 -1422.916 :1S 002: 1S -918.028470308 Ry :2S 002: 2S -117.294139853 Ry :2PP002: 2P* -105.141738306 Ry :2P 002: 2P -102.072356359 Ry :3S 002: 3S -14.906871968 Ry :3PP002: 3P* -10.751569646 Ry :3P 002: 3P -10.320008712 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800615 0.000000 14883.075619 14888.876234 :RTO002: 2 54.279577 0.000000 39112.309333 39166.588910 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142196 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484083 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431304 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168755 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484459 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431163 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000263 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000151 :DIS : CHARGE DISTANCE ( 0.0000263 for atom 1 spin 1) 0.0000207 :BIG check (qbig,qrms,qtot) 0.878D-05 0.152D-04 0.207D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77564 DISTAN 0.150D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.587D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.249D+01 :INFO : Block 2 0.624D+00 :INFO : Block 3 0.193D+01 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 243 :INFO : Reduction 0.8068 Expected 0.1794 Next 0.0950 All 0.8290 :INFO : Bounds 0.241D+00 0.200D+00 0.105D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.000 RED 0.807 PRED 0.179 NEXT 0.095 :INFO : DMIXM and Projections 0.200D+00 0.950D-01 :DIRP : |BROYD|= 0.972D-04 |PRATT|= 0.606D-04 ANGLE= 21.3 DEGREES :DIRB : |BROYD|= 0.250D-03 |PRATT|= 0.231D-03 ANGLE= 26.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168864 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484404 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431164 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.637262 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.793 0.000 0.000 366.793 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.793 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.793000000 partial forces ------- FeSe.scf0 -------- --------- :ITE267:267. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.47867 *10**21 V / m**2 V20 TOT/SRF= 0.41454 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23934 0.00000 0.00000 -0.23934 0.00000 0.00000 0.00000 -0.23934 0.00000 0.00000 -0.23934 0.00000 0.00000 0.00000 0.47867 0.00000 0.00000 0.47867 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.42530 *10**21 V / m**2 V20 TOT/SRF= -3.83242 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21265 0.00000 0.00000 2.21265 0.00000 0.00000 0.00000 2.21265 0.00000 0.00000 2.21265 0.00000 0.00000 0.00000 -4.42530 0.00000 0.00000 -4.42530 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.699 0.000 0.000 1789.699 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490201E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490201E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460869E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460869E-03 :DEN : DENSITY INTEGRALS = -6223.866599 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65661 0.65094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42494 -0.65661 -0.76832 v5,v5c,v5x 0.17181 0.65094 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694020 -3.5694020 -3.5609272 -3.5609272 -3.5575596 :EIG00006: -3.5556785 -3.1244294 -3.1243690 -3.1239204 -3.1238996 :EIG00011: -3.1234235 -3.1234235 -3.1233759 -3.1233759 -3.1226878 :EIG00016: -3.1226445 -0.6613416 -0.5701413 -0.0390448 0.0790757 :EIG00021: 0.0954794 0.0954794 0.1523605 0.1592941 0.1592941 :EIG00026: 0.2853190 0.2877964 0.3304941 0.3455302 0.3455302 :EIG00031: 0.3795312 0.4271696 0.5278068 0.5278068 0.5880426 :EIG00036: 0.7364105 0.7983253 0.8923243 0.8923243 0.9149868 :EIG00041: 1.2863347 1.3448135 1.3572729 1.3694880 1.3755223 :EIG00046: 1.3796353 1.3796353 1.4297765 1.4671788 1.4671788 :EIG00051: 1.5864145 1.5864145 1.6774100 1.7094311 1.8899965 :EIG00056: 1.9657631 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082633 0.146893 2.00000000 :BAN00023: 23 0.101110 0.159646 2.00000000 :BAN00024: 24 0.121878 0.179507 2.00000000 :BAN00025: 25 0.157487 0.241751 2.00000000 :BAN00026: 26 0.202906 0.289156 2.00000000 :BAN00027: 27 0.223826 0.300898 2.00000000 :BAN00028: 28 0.226017 0.330494 1.99931445 :BAN00029: 29 0.269962 0.359388 1.92618261 :BAN00030: 30 0.269962 0.359388 1.85902400 :BAN00031: 31 0.307345 0.454364 0.11877915 :BAN00032: 32 0.307611 0.455571 0.09669978 :BAN00033: 33 0.393861 0.527807 0.00000000 :BAN00034: 34 0.393861 0.527807 0.00000000 :BAN00035: 35 0.588043 0.851759 0.00000000 :BAN00036: 36 0.695183 0.862250 0.00000000 :BAN00037: 37 0.771440 0.970833 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049346 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1833 0.0345 2.1280 4.3100 0.0000 1.3823 1.2371 1.2378 2.3262 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1271 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.568235 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643526 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7441 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.452190 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168990636 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5585318945 = 26.1925869421 sum_i Sigma_oo(i)*n(i)/2= 81.9706578901 *n/2= 82.0739790304 :EORB -0.663758544454 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460284758 Ry :2S 001: 2S -59.384843185 Ry :2PP001: 2P* -51.086984483 Ry :2P 001: 2P -50.169568172 Ry :3S 001: 3S -6.055687856 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.917 0.000 0.000 -1422.917 :1S 002: 1S -918.028473828 Ry :2S 002: 2S -117.294142894 Ry :2PP002: 2P* -105.141741447 Ry :2P 002: 2P -102.072359486 Ry :3S 002: 3S -14.906873452 Ry :3PP002: 3P* -10.751571122 Ry :3P 002: 3P -10.320010156 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800617 0.000000 14883.075790 14888.876407 :RTO002: 2 54.279572 0.000000 39112.309451 39166.589023 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142143 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484124 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431290 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168864 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484404 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431164 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000197 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000123 :DIS : CHARGE DISTANCE ( 0.0000197 for atom 1 spin 1) 0.0000160 :BIG check (qbig,qrms,qtot) 0.658D-05 0.116D-04 0.160D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77564 DISTAN 0.104D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.461D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.247D+01 :INFO : Block 2 0.625D+00 :INFO : Block 3 0.190D+01 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 244 :INFO : Reduction 0.7407 Expected 0.0950 Next 0.0689 All 0.7803 :INFO : Bounds 0.256D+00 0.200D+00 0.145D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.961 RED 0.741 PRED 0.095 NEXT 0.069 :INFO : DMIXM and Projections 0.200D+00 0.689D-01 :DIRP : |BROYD|= 0.676D-04 |PRATT|= 0.416D-04 ANGLE= 23.7 DEGREES :DIRB : |BROYD|= 0.199D-03 |PRATT|= 0.180D-03 ANGLE= 22.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168928 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484367 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431169 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.637263 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.782 0.000 0.000 366.782 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.782 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.782000000 partial forces ------- FeSe.scf0 -------- --------- :ITE268:268. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.47965 *10**21 V / m**2 V20 TOT/SRF= 0.41539 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23983 0.00000 0.00000 -0.23983 0.00000 0.00000 0.00000 -0.23983 0.00000 0.00000 -0.23983 0.00000 0.00000 0.00000 0.47965 0.00000 0.00000 0.47965 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.42364 *10**21 V / m**2 V20 TOT/SRF= -3.83098 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21182 0.00000 0.00000 2.21182 0.00000 0.00000 0.00000 2.21182 0.00000 0.00000 2.21182 0.00000 0.00000 0.00000 -4.42364 0.00000 0.00000 -4.42364 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.712 0.000 0.000 1789.712 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490594E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490594E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460966E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460966E-03 :DEN : DENSITY INTEGRALS = -6223.866517 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65661 0.65094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65661 -0.76832 v5,v5c,v5x 0.17181 0.65094 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694016 -3.5694016 -3.5609268 -3.5609268 -3.5575636 :EIG00006: -3.5556826 -3.1244296 -3.1243691 -3.1239206 -3.1238997 :EIG00011: -3.1234240 -3.1234240 -3.1233764 -3.1233764 -3.1226884 :EIG00016: -3.1226452 -0.6613417 -0.5701414 -0.0390449 0.0790763 :EIG00021: 0.0954784 0.0954784 0.1523613 0.1592937 0.1592937 :EIG00026: 0.2853161 0.2877939 0.3304951 0.3455288 0.3455288 :EIG00031: 0.3795319 0.4271695 0.5278060 0.5278060 0.5880424 :EIG00036: 0.7364108 0.7983240 0.8923247 0.8923247 0.9149858 :EIG00041: 1.2863342 1.3448126 1.3572726 1.3694880 1.3755223 :EIG00046: 1.3796352 1.3796352 1.4297764 1.4671785 1.4671785 :EIG00051: 1.5864143 1.5864143 1.6774097 1.7094309 1.8899964 :EIG00056: 1.9657633 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082632 0.146893 2.00000000 :BAN00023: 23 0.101110 0.159646 2.00000000 :BAN00024: 24 0.121878 0.179507 2.00000000 :BAN00025: 25 0.157487 0.241751 2.00000000 :BAN00026: 26 0.202905 0.289153 2.00000000 :BAN00027: 27 0.223826 0.300896 2.00000000 :BAN00028: 28 0.226016 0.330495 1.99930614 :BAN00029: 29 0.269961 0.359387 1.92618590 :BAN00030: 30 0.269961 0.359387 1.85902809 :BAN00031: 31 0.307343 0.454364 0.11878063 :BAN00032: 32 0.307609 0.455570 0.09669924 :BAN00033: 33 0.393860 0.527806 0.00000000 :BAN00034: 34 0.393860 0.527806 0.00000000 :BAN00035: 35 0.588042 0.851758 0.00000000 :BAN00036: 36 0.695183 0.862249 0.00000000 :BAN00037: 37 0.771439 0.970832 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049351 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1833 0.0345 2.1280 4.3100 0.0000 1.3823 1.2371 1.2377 2.3262 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1271 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.566937 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643524 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7441 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.452242 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169026148 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5585318945 = 26.1925869421 sum_i Sigma_oo(i)*n(i)/2= 81.9706578901 *n/2= 82.0739790304 :EORB -0.663758544454 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460285668 Ry :2S 001: 2S -59.384844079 Ry :2PP001: 2P* -51.086985375 Ry :2P 001: 2P -50.169569065 Ry :3S 001: 3S -6.055688938 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.930 0.000 0.000 -1422.930 :1S 002: 1S -918.028474903 Ry :2S 002: 2S -117.294143832 Ry :2PP002: 2P* -105.141742416 Ry :2P 002: 2P -102.072360451 Ry :3S 002: 3S -14.906873855 Ry :3PP002: 3P* -10.751571521 Ry :3P 002: 3P -10.320010543 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800621 0.000000 14883.075890 14888.876511 :RTO002: 2 54.279565 0.000000 39112.309504 39166.589069 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142082 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484180 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431264 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168928 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484367 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431169 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000134 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000091 :DIS : CHARGE DISTANCE ( 0.0000134 for atom 1 spin 1) 0.0000112 :BIG check (qbig,qrms,qtot) 0.446D-05 0.808D-05 0.112D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77564 DISTAN 0.708D-04 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.349D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.246D+01 :INFO : Block 2 0.626D+00 :INFO : Block 3 0.188D+01 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 245 :INFO : Reduction 0.7204 Expected 0.0689 Next 0.0481 All 0.7532 :INFO : Bounds 0.266D+00 0.200D+00 0.208D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.943 RED 0.720 PRED 0.069 NEXT 0.048 :INFO : DMIXM and Projections 0.200D+00 0.481D-01 :DIRP : |BROYD|= 0.466D-04 |PRATT|= 0.282D-04 ANGLE= 22.6 DEGREES :DIRB : |BROYD|= 0.176D-03 |PRATT|= 0.136D-03 ANGLE= 19.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168957 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484346 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431175 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.637265 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.782 0.000 0.000 366.782 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.782 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.782000000 partial forces ------- FeSe.scf0 -------- --------- :ITE269:269. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.48072 *10**21 V / m**2 V20 TOT/SRF= 0.41631 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24036 0.00000 0.00000 -0.24036 0.00000 0.00000 0.00000 -0.24036 0.00000 0.00000 -0.24036 0.00000 0.00000 0.00000 0.48072 0.00000 0.00000 0.48072 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.42285 *10**21 V / m**2 V20 TOT/SRF= -3.83030 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21142 0.00000 0.00000 2.21142 0.00000 0.00000 0.00000 2.21142 0.00000 0.00000 2.21142 0.00000 0.00000 0.00000 -4.42285 0.00000 0.00000 -4.42285 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.733 0.000 0.000 1789.733 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490849E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490849E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461039E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461039E-03 :DEN : DENSITY INTEGRALS = -6223.866524 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65661 0.65094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65661 -0.76832 v5,v5c,v5x 0.17181 0.65094 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694005 -3.5694005 -3.5609258 -3.5609258 -3.5575674 :EIG00006: -3.5556863 -3.1244292 -3.1243687 -3.1239201 -3.1238992 :EIG00011: -3.1234237 -3.1234237 -3.1233762 -3.1233762 -3.1226882 :EIG00016: -3.1226449 -0.6613417 -0.5701414 -0.0390450 0.0790772 :EIG00021: 0.0954775 0.0954775 0.1523625 0.1592933 0.1592933 :EIG00026: 0.2853135 0.2877917 0.3304966 0.3455277 0.3455277 :EIG00031: 0.3795333 0.4271697 0.5278054 0.5278054 0.5880423 :EIG00036: 0.7364112 0.7983229 0.8923250 0.8923250 0.9149848 :EIG00041: 1.2863340 1.3448120 1.3572724 1.3694881 1.3755224 :EIG00046: 1.3796350 1.3796350 1.4297763 1.4671784 1.4671784 :EIG00051: 1.5864143 1.5864143 1.6774094 1.7094306 1.8899964 :EIG00056: 1.9657636 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082632 0.146893 2.00000000 :BAN00023: 23 0.101111 0.159647 2.00000000 :BAN00024: 24 0.121878 0.179506 2.00000000 :BAN00025: 25 0.157486 0.241751 2.00000000 :BAN00026: 26 0.202904 0.289151 2.00000000 :BAN00027: 27 0.223826 0.300894 2.00000000 :BAN00028: 28 0.226015 0.330497 1.99929696 :BAN00029: 29 0.269959 0.359386 1.92618959 :BAN00030: 30 0.269959 0.359386 1.85903213 :BAN00031: 31 0.307342 0.454363 0.11878239 :BAN00032: 32 0.307607 0.455570 0.09669894 :BAN00033: 33 0.393859 0.527805 0.00000000 :BAN00034: 34 0.393859 0.527805 0.00000000 :BAN00035: 35 0.588042 0.851758 0.00000000 :BAN00036: 36 0.695183 0.862249 0.00000000 :BAN00037: 37 0.771439 0.970833 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049355 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1833 0.0345 2.1280 4.3100 0.0000 1.3823 1.2370 1.2377 2.3262 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1271 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.565573 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643522 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7441 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.452264 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169034572 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5585318945 = 26.1925869421 sum_i Sigma_oo(i)*n(i)/2= 81.9706578901 *n/2= 82.0739790304 :EORB -0.663758544454 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460285660 Ry :2S 001: 2S -59.384844180 Ry :2PP001: 2P* -51.086985456 Ry :2P 001: 2P -50.169569148 Ry :3S 001: 3S -6.055689448 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.944 0.000 0.000 -1422.944 :1S 002: 1S -918.028474183 Ry :2S 002: 2S -117.294143228 Ry :2PP002: 2P* -105.141741789 Ry :2P 002: 2P -102.072359827 Ry :3S 002: 3S -14.906873526 Ry :3PP002: 3P* -10.751571192 Ry :3P 002: 3P -10.320010219 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800624 0.000000 14883.075920 14888.876543 :RTO002: 2 54.279558 0.000000 39112.309508 39166.589066 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142048 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484219 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431243 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168957 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484346 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431175 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000095 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000065 :DIS : CHARGE DISTANCE ( 0.0000095 for atom 1 spin 1) 0.0000080 :BIG check (qbig,qrms,qtot) 0.317D-05 0.577D-05 0.803D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77564 DISTAN 0.470D-04 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.246D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.248D+01 :INFO : Block 2 0.625D+00 :INFO : Block 3 0.189D+01 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 246 :INFO : Reduction 0.6840 Expected 0.0481 Next 0.1545 All 0.7021 :INFO : Bounds 0.285D+00 0.200D+00 0.647D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.978 RED 0.684 PRED 0.048 NEXT 0.155 :INFO : DMIXM and Projections 0.200D+00 0.155D+00 :DIRP : |BROYD|= 0.102D-03 |PRATT|= 0.189D-04 ANGLE= 26.1 DEGREES :DIRB : |BROYD|= 0.408D-03 |PRATT|= 0.953D-04 ANGLE= 19.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169036 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484297 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431185 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.637265 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.789 0.000 0.000 366.789 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.789 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.789000000 partial forces ------- FeSe.scf0 -------- --------- :ITE270:270. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.48288 *10**21 V / m**2 V20 TOT/SRF= 0.41819 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24144 0.00000 0.00000 -0.24144 0.00000 0.00000 0.00000 -0.24144 0.00000 0.00000 -0.24144 0.00000 0.00000 0.00000 0.48288 0.00000 0.00000 0.48288 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.42114 *10**21 V / m**2 V20 TOT/SRF= -3.82882 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21057 0.00000 0.00000 2.21057 0.00000 0.00000 0.00000 2.21057 0.00000 0.00000 2.21057 0.00000 0.00000 0.00000 -4.42114 0.00000 0.00000 -4.42114 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.753 0.000 0.000 1789.753 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491328E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491328E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461210E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461210E-03 :DEN : DENSITY INTEGRALS = -6223.866514 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65661 0.65094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65661 -0.76832 v5,v5c,v5x 0.17181 0.65094 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693984 -3.5693984 -3.5609236 -3.5609236 -3.5575755 :EIG00006: -3.5556944 -3.1244287 -3.1243682 -3.1239196 -3.1238987 :EIG00011: -3.1234236 -3.1234236 -3.1233760 -3.1233760 -3.1226882 :EIG00016: -3.1226450 -0.6613417 -0.5701414 -0.0390451 0.0790791 :EIG00021: 0.0954757 0.0954757 0.1523651 0.1592925 0.1592925 :EIG00026: 0.2853078 0.2877869 0.3304998 0.3455253 0.3455253 :EIG00031: 0.3795362 0.4271701 0.5278040 0.5278040 0.5880421 :EIG00036: 0.7364121 0.7983205 0.8923258 0.8923258 0.9149826 :EIG00041: 1.2863333 1.3448106 1.3572719 1.3694883 1.3755226 :EIG00046: 1.3796348 1.3796348 1.4297761 1.4671780 1.4671780 :EIG00051: 1.5864142 1.5864142 1.6774090 1.7094300 1.8899964 :EIG00056: 1.9657643 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082630 0.146893 2.00000000 :BAN00023: 23 0.101112 0.159650 2.00000000 :BAN00024: 24 0.121877 0.179505 2.00000000 :BAN00025: 25 0.157486 0.241752 2.00000000 :BAN00026: 26 0.202902 0.289145 2.00000000 :BAN00027: 27 0.223827 0.300890 2.00000000 :BAN00028: 28 0.226013 0.330500 1.99927699 :BAN00029: 29 0.269956 0.359384 1.92619753 :BAN00030: 30 0.269956 0.359384 1.85904099 :BAN00031: 31 0.307339 0.454363 0.11878622 :BAN00032: 32 0.307604 0.455569 0.09669828 :BAN00033: 33 0.393858 0.527804 0.00000000 :BAN00034: 34 0.393858 0.527804 0.00000000 :BAN00035: 35 0.588042 0.851757 0.00000000 :BAN00036: 36 0.695182 0.862249 0.00000000 :BAN00037: 37 0.771439 0.970833 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049363 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1833 0.0345 2.1280 4.3100 0.0000 1.3823 1.2370 1.2377 2.3262 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1271 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.562607 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643517 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7441 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.452309 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169064581 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5585318945 = 26.1925869421 sum_i Sigma_oo(i)*n(i)/2= 81.9706578901 *n/2= 82.0739790304 :EORB -0.663758544454 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460284574 Ry :2S 001: 2S -59.384843919 Ry :2PP001: 2P* -51.086985073 Ry :2P 001: 2P -50.169568776 Ry :3S 001: 3S -6.055690692 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.960 0.000 0.000 -1422.960 :1S 002: 1S -918.028473677 Ry :2S 002: 2S -117.294142824 Ry :2PP002: 2P* -105.141741366 Ry :2P 002: 2P -102.072359407 Ry :3S 002: 3S -14.906873277 Ry :3PP002: 3P* -10.751570940 Ry :3P 002: 3P -10.320009968 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800632 0.000000 14883.075958 14888.876589 :RTO002: 2 54.279544 0.000000 39112.309528 39166.589072 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141969 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484303 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431198 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169036 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484297 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431185 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000033 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000016 :DIS : CHARGE DISTANCE ( 0.0000033 for atom 1 spin 1) 0.0000024 :BIG check (qbig,qrms,qtot) 0.110D-05 0.182D-05 0.242D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77564 DISTAN 0.182D-04 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.249D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.228D+01 :INFO : Block 2 0.635D+00 :INFO : Block 3 0.176D+01 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 247 :INFO : Reduction 0.2829 Expected 0.1545 Next 0.6426 All 0.1219 :INFO : Bounds 0.400D+00 0.200D+00 0.156D+00 0.156D+00 :DIRM : MEMORY 8/8 RESCALE 3.614 RED 0.283 PRED 0.155 NEXT 0.643 :INFO : DMIXM and Projections 0.156D+00 0.643D+00 :DIRP : |BROYD|= 0.161D-04 |PRATT|= 0.516D-05 ANGLE= 6.4 DEGREES :DIRB : |BROYD|= 0.273D-04 |PRATT|= 0.901D-05 ANGLE= 19.2 DEGREES MSEC1 MIXING SCHEME WITH 0.156 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169017 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484303 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431189 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.637268 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.793 0.000 0.000 366.793 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.793 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.793000000 partial forces ------- FeSe.scf0 -------- --------- :ITE271:271. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.48276 *10**21 V / m**2 V20 TOT/SRF= 0.41808 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24138 0.00000 0.00000 -0.24138 0.00000 0.00000 0.00000 -0.24138 0.00000 0.00000 -0.24138 0.00000 0.00000 0.00000 0.48276 0.00000 0.00000 0.48276 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.42178 *10**21 V / m**2 V20 TOT/SRF= -3.82938 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21089 0.00000 0.00000 2.21089 0.00000 0.00000 0.00000 2.21089 0.00000 0.00000 2.21089 0.00000 0.00000 0.00000 -4.42178 0.00000 0.00000 -4.42178 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.740 0.000 0.000 1789.740 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491213E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491213E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461203E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461203E-03 :DEN : DENSITY INTEGRALS = -6223.866506 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65661 0.65094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65661 -0.76832 v5,v5c,v5x 0.17181 0.65094 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693987 -3.5693987 -3.5609239 -3.5609239 -3.5575756 :EIG00006: -3.5556945 -3.1244287 -3.1243683 -3.1239197 -3.1238988 :EIG00011: -3.1234235 -3.1234235 -3.1233759 -3.1233759 -3.1226881 :EIG00016: -3.1226448 -0.6613417 -0.5701414 -0.0390452 0.0790789 :EIG00021: 0.0954756 0.0954756 0.1523648 0.1592925 0.1592925 :EIG00026: 0.2853077 0.2877869 0.3304995 0.3455252 0.3455252 :EIG00031: 0.3795359 0.4271701 0.5278040 0.5278040 0.5880420 :EIG00036: 0.7364119 0.7983205 0.8923257 0.8923257 0.9149825 :EIG00041: 1.2863333 1.3448108 1.3572719 1.3694883 1.3755225 :EIG00046: 1.3796348 1.3796348 1.4297761 1.4671780 1.4671780 :EIG00051: 1.5864142 1.5864142 1.6774088 1.7094298 1.8899962 :EIG00056: 1.9657642 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082630 0.146893 2.00000000 :BAN00023: 23 0.101112 0.159649 2.00000000 :BAN00024: 24 0.121877 0.179505 2.00000000 :BAN00025: 25 0.157486 0.241752 2.00000000 :BAN00026: 26 0.202902 0.289145 2.00000000 :BAN00027: 27 0.223827 0.300890 2.00000000 :BAN00028: 28 0.226013 0.330500 1.99927410 :BAN00029: 29 0.269956 0.359383 1.92619426 :BAN00030: 30 0.269956 0.359383 1.85903559 :BAN00031: 31 0.307339 0.454362 0.11878196 :BAN00032: 32 0.307604 0.455569 0.09669525 :BAN00033: 33 0.393857 0.527804 0.00000000 :BAN00034: 34 0.393857 0.527804 0.00000000 :BAN00035: 35 0.588042 0.851757 0.00000000 :BAN00036: 36 0.695182 0.862249 0.00000000 :BAN00037: 37 0.771439 0.970832 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049585 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1835 0.0345 2.1280 4.3101 0.0000 1.3844 1.2358 1.2389 2.3244 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1033 6.1274 0.2523 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.538836 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643249 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183310.0437 0.0108 0.7442 1.4391 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0781 2.1687 0.0996 0.0618 0.2131 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.491920 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170205809 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5427730216 = 26.1909785045 sum_i Sigma_oo(i)*n(i)/2= 81.9612212929 *n/2= 81.9929937745 :EORB -0.654170442168 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460284491 Ry :2S 001: 2S -59.384844118 Ry :2PP001: 2P* -51.086985236 Ry :2P 001: 2P -50.169568942 Ry :3S 001: 3S -6.055690944 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.949 0.000 0.000 -1422.949 :1S 002: 1S -918.028473708 Ry :2S 002: 2S -117.294142851 Ry :2PP002: 2P* -105.141741397 Ry :2P 002: 2P -102.072359437 Ry :3S 002: 3S -14.906873232 Ry :3PP002: 3P* -10.751570896 Ry :3P 002: 3P -10.320009922 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800156 0.000000 14883.075893 14888.876049 :RTO002: 2 54.279332 0.000000 39112.309503 39166.588835 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142885 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486523 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6428520 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169017 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484303 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431189 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003125 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002407 :DIS : CHARGE DISTANCE ( 0.0003125 for atom 1 spin 1) 0.0002766 :BIG check (qbig,qrms,qtot) 0.104D-03 0.197D-03 0.277D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77564 DISTAN 0.100D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.429D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.229D+01 :INFO : Block 2 0.638D+00 :INFO : Block 3 0.169D+01 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 248 :INFO : Reduction 127.7402 Expected 0.6426 Next 0.0095 All 144.4500 :INFO : Bounds 0.778D-01 0.200D+00 0.106D+02 0.778D-01 :DIRM : MEMORY 8/8 RESCALE 3.615 RED ****** PRED 0.643 NEXT 0.009 :INFO : DMIXM and Projections 0.778D-01 0.945D-02 :DIRP : |BROYD|= 0.567D-04 |PRATT|= 0.142D-03 ANGLE= 28.9 DEGREES :DIRB : |BROYD|= 0.233D-03 |PRATT|= 0.650D-03 ANGLE= 17.2 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169033 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484327 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431157 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628816 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.791 0.000 0.000 366.791 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.791 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.791000000 partial forces ------- FeSe.scf0 -------- --------- :ITE272:272. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.48232 *10**21 V / m**2 V20 TOT/SRF= 0.41770 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24116 0.00000 0.00000 -0.24116 0.00000 0.00000 0.00000 -0.24116 0.00000 0.00000 -0.24116 0.00000 0.00000 0.00000 0.48232 0.00000 0.00000 0.48232 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.42257 *10**21 V / m**2 V20 TOT/SRF= -3.83005 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21128 0.00000 0.00000 2.21128 0.00000 0.00000 0.00000 2.21128 0.00000 0.00000 2.21128 0.00000 0.00000 0.00000 -4.42257 0.00000 0.00000 -4.42257 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.739 0.000 0.000 1789.739 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490855E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490855E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461083E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461083E-03 :DEN : DENSITY INTEGRALS = -6223.866400 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65661 0.65094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65661 -0.76832 v5,v5c,v5x 0.17181 0.65094 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693992 -3.5693992 -3.5609244 -3.5609244 -3.5575735 :EIG00006: -3.5556924 -3.1244304 -3.1243699 -3.1239213 -3.1239004 :EIG00011: -3.1234249 -3.1234249 -3.1233774 -3.1233774 -3.1226895 :EIG00016: -3.1226462 -0.6613419 -0.5701417 -0.0390451 0.0790786 :EIG00021: 0.0954761 0.0954761 0.1523644 0.1592927 0.1592927 :EIG00026: 0.2853095 0.2877883 0.3304988 0.3455258 0.3455258 :EIG00031: 0.3795355 0.4271700 0.5278041 0.5278041 0.5880425 :EIG00036: 0.7364121 0.7983213 0.8923257 0.8923257 0.9149832 :EIG00041: 1.2863335 1.3448114 1.3572720 1.3694881 1.3755229 :EIG00046: 1.3796353 1.3796353 1.4297760 1.4671783 1.4671783 :EIG00051: 1.5864144 1.5864144 1.6774108 1.7094302 1.8899975 :EIG00056: 1.9657641 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082630 0.146893 2.00000000 :BAN00023: 23 0.101111 0.159649 2.00000000 :BAN00024: 24 0.121877 0.179505 2.00000000 :BAN00025: 25 0.157486 0.241752 2.00000000 :BAN00026: 26 0.202903 0.289147 2.00000000 :BAN00027: 27 0.223827 0.300891 2.00000000 :BAN00028: 28 0.226013 0.330499 1.99928272 :BAN00029: 29 0.269957 0.359384 1.92619525 :BAN00030: 30 0.269957 0.359384 1.85903822 :BAN00031: 31 0.307339 0.454363 0.11878530 :BAN00032: 32 0.307605 0.455569 0.09669851 :BAN00033: 33 0.393858 0.527804 0.00000000 :BAN00034: 34 0.393858 0.527804 0.00000000 :BAN00035: 35 0.588043 0.851758 0.00000000 :BAN00036: 36 0.695182 0.862250 0.00000000 :BAN00037: 37 0.771439 0.970833 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049582 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1835 0.0345 2.1280 4.3101 0.0000 1.3844 1.2358 1.2389 2.3244 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1033 6.1274 0.2523 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.539553 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643252 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183310.0437 0.0108 0.7442 1.4391 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0781 2.1687 0.0996 0.0618 0.2131 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.491879 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170224868 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5427730216 = 26.1909785045 sum_i Sigma_oo(i)*n(i)/2= 81.9612212929 *n/2= 81.9929937745 :EORB -0.654170442168 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460285388 Ry :2S 001: 2S -59.384844739 Ry :2PP001: 2P* -51.086985906 Ry :2P 001: 2P -50.169569607 Ry :3S 001: 3S -6.055690644 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.947 0.000 0.000 -1422.947 :1S 002: 1S -918.028476387 Ry :2S 002: 2S -117.294145151 Ry :2PP002: 2P* -105.141743761 Ry :2P 002: 2P -102.072361792 Ry :3S 002: 3S -14.906874798 Ry :3PP002: 3P* -10.751572458 Ry :3P 002: 3P -10.320011470 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800149 0.000000 14883.075934 14888.876083 :RTO002: 2 54.279357 0.000000 39112.309571 39166.588927 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142893 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486489 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6428550 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169033 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484327 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431157 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003071 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002354 :DIS : CHARGE DISTANCE ( 0.0003071 for atom 1 spin 1) 0.0002713 :BIG check (qbig,qrms,qtot) 0.102D-03 0.193D-03 0.271D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77564 DISTAN 0.970D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.417D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.230D+01 :INFO : Block 2 0.641D+00 :INFO : Block 3 0.163D+01 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 249 :INFO : Reduction 0.9711 Expected 0.0095 Next 0.0100 All 0.9718 :INFO : Bounds 0.801D-01 0.200D+00 0.100D+02 0.801D-01 :DIRM : MEMORY 8/8 RESCALE 3.610 RED 0.971 PRED 0.009 NEXT 0.010 :INFO : DMIXM and Projections 0.801D-01 0.995D-02 :DIRP : |BROYD|= 0.816D-04 |PRATT|= 0.142D-03 ANGLE= 150.1 DEGREES :DIRB : |BROYD|= 0.289D-03 |PRATT|= 0.650D-03 ANGLE= 161.5 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168986 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484295 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431212 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628815 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.792 0.000 0.000 366.792 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.792 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.792000000 partial forces ------- FeSe.scf0 -------- --------- :ITE273:273. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.48243 *10**21 V / m**2 V20 TOT/SRF= 0.41780 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24121 0.00000 0.00000 -0.24121 0.00000 0.00000 0.00000 -0.24121 0.00000 0.00000 -0.24121 0.00000 0.00000 0.00000 0.48243 0.00000 0.00000 0.48243 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.42128 *10**21 V / m**2 V20 TOT/SRF= -3.82894 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21064 0.00000 0.00000 2.21064 0.00000 0.00000 0.00000 2.21064 0.00000 0.00000 2.21064 0.00000 0.00000 0.00000 -4.42128 0.00000 0.00000 -4.42128 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.742 0.000 0.000 1789.742 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491436E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491436E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461252E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461252E-03 :DEN : DENSITY INTEGRALS = -6223.866589 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65661 0.65094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65661 -0.76832 v5,v5c,v5x 0.17181 0.65094 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693991 -3.5693991 -3.5609243 -3.5609243 -3.5575745 :EIG00006: -3.5556935 -3.1244275 -3.1243670 -3.1239184 -3.1238975 :EIG00011: -3.1234223 -3.1234223 -3.1233748 -3.1233748 -3.1226870 :EIG00016: -3.1226437 -0.6613416 -0.5701412 -0.0390452 0.0790786 :EIG00021: 0.0954758 0.0954758 0.1523642 0.1592926 0.1592926 :EIG00026: 0.2853082 0.2877873 0.3304990 0.3455254 0.3455254 :EIG00031: 0.3795352 0.4271699 0.5278043 0.5278043 0.5880417 :EIG00036: 0.7364115 0.7983206 0.8923255 0.8923255 0.9149828 :EIG00041: 1.2863333 1.3448106 1.3572720 1.3694884 1.3755222 :EIG00046: 1.3796344 1.3796344 1.4297762 1.4671779 1.4671779 :EIG00051: 1.5864141 1.5864141 1.6774071 1.7094298 1.8899951 :EIG00056: 1.9657641 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082630 0.146893 2.00000000 :BAN00023: 23 0.101111 0.159649 2.00000000 :BAN00024: 24 0.121877 0.179505 2.00000000 :BAN00025: 25 0.157486 0.241752 2.00000000 :BAN00026: 26 0.202902 0.289145 2.00000000 :BAN00027: 27 0.223826 0.300890 2.00000000 :BAN00028: 28 0.226013 0.330499 1.99928044 :BAN00029: 29 0.269956 0.359384 1.92619614 :BAN00030: 30 0.269956 0.359384 1.85904013 :BAN00031: 31 0.307339 0.454363 0.11878521 :BAN00032: 32 0.307604 0.455569 0.09669808 :BAN00033: 33 0.393857 0.527804 0.00000000 :BAN00034: 34 0.393857 0.527804 0.00000000 :BAN00035: 35 0.588042 0.851757 0.00000000 :BAN00036: 36 0.695181 0.862249 0.00000000 :BAN00037: 37 0.771439 0.970832 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049586 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1835 0.0345 2.1280 4.3101 0.0000 1.3844 1.2358 1.2389 2.3244 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1033 6.1274 0.2523 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.539244 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643248 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183310.0437 0.0108 0.7442 1.4391 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7293 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: 0.1027 0.0781 2.1687 0.0996 0.0618 0.2131 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.491957 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170180667 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5427730216 = 26.1909785045 sum_i Sigma_oo(i)*n(i)/2= 81.9612212929 *n/2= 81.9929937745 :EORB -0.654170442168 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460284601 Ry :2S 001: 2S -59.384843911 Ry :2PP001: 2P* -51.086985065 Ry :2P 001: 2P -50.169568768 Ry :3S 001: 3S -6.055690809 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.953 0.000 0.000 -1422.953 :1S 002: 1S -918.028471738 Ry :2S 002: 2S -117.294141146 Ry :2PP002: 2P* -105.141739648 Ry :2P 002: 2P -102.072357694 Ry :3S 002: 3S -14.906872012 Ry :3PP002: 3P* -10.751569679 Ry :3P 002: 3P -10.320008716 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800160 0.000000 14883.075889 14888.876049 :RTO002: 2 54.279316 0.000000 39112.309452 39166.588768 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142905 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486524 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6428509 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168986 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484295 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431212 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003161 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002437 :DIS : CHARGE DISTANCE ( 0.0003161 for atom 1 spin 1) 0.0002799 :BIG check (qbig,qrms,qtot) 0.105D-03 0.200D-03 0.280D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77564 DISTAN 0.101D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.432D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.232D+01 :INFO : Block 2 0.644D+00 :INFO : Block 3 0.158D+01 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 250 :INFO : Reduction 1.0396 Expected 0.0100 Next 0.0055 All 1.0361 :INFO : Bounds 0.773D-01 0.200D+00 0.183D+02 0.773D-01 :DIRM : MEMORY 8/8 RESCALE 3.630 RED 1.040 PRED 0.010 NEXT 0.005 :INFO : DMIXM and Projections 0.773D-01 0.547D-02 :DIRP : |BROYD|= 0.739D-04 |PRATT|= 0.143D-03 ANGLE= 36.1 DEGREES :DIRB : |BROYD|= 0.169D-03 |PRATT|= 0.651D-03 ANGLE= 29.1 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168974 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484333 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431180 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628816 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.789 0.000 0.000 366.789 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.789 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.789000000 partial forces ------- FeSe.scf0 -------- --------- :ITE274:274. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.48249 *10**21 V / m**2 V20 TOT/SRF= 0.41785 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24125 0.00000 0.00000 -0.24125 0.00000 0.00000 0.00000 -0.24125 0.00000 0.00000 -0.24125 0.00000 0.00000 0.00000 0.48249 0.00000 0.00000 0.48249 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.42342 *10**21 V / m**2 V20 TOT/SRF= -3.83080 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21171 0.00000 0.00000 2.21171 0.00000 0.00000 0.00000 2.21171 0.00000 0.00000 2.21171 0.00000 0.00000 0.00000 -4.42342 0.00000 0.00000 -4.42342 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.725 0.000 0.000 1789.725 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490885E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490885E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461138E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461138E-03 :DEN : DENSITY INTEGRALS = -6223.866496 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65661 0.65094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65661 -0.76832 v5,v5c,v5x 0.17181 0.65094 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693987 -3.5693987 -3.5609240 -3.5609240 -3.5575745 :EIG00006: -3.5556935 -3.1244293 -3.1243688 -3.1239202 -3.1238993 :EIG00011: -3.1234237 -3.1234237 -3.1233761 -3.1233761 -3.1226881 :EIG00016: -3.1226449 -0.6613418 -0.5701415 -0.0390451 0.0790789 :EIG00021: 0.0954759 0.0954759 0.1523648 0.1592926 0.1592926 :EIG00026: 0.2853086 0.2877876 0.3304994 0.3455256 0.3455256 :EIG00031: 0.3795360 0.4271701 0.5278040 0.5278040 0.5880421 :EIG00036: 0.7364118 0.7983208 0.8923256 0.8923256 0.9149827 :EIG00041: 1.2863334 1.3448113 1.3572720 1.3694882 1.3755225 :EIG00046: 1.3796350 1.3796350 1.4297761 1.4671780 1.4671780 :EIG00051: 1.5864143 1.5864143 1.6774091 1.7094298 1.8899963 :EIG00056: 1.9657642 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082630 0.146893 2.00000000 :BAN00023: 23 0.101112 0.159649 2.00000000 :BAN00024: 24 0.121877 0.179505 2.00000000 :BAN00025: 25 0.157486 0.241752 2.00000000 :BAN00026: 26 0.202902 0.289146 2.00000000 :BAN00027: 27 0.223827 0.300891 2.00000000 :BAN00028: 28 0.226013 0.330499 1.99927979 :BAN00029: 29 0.269956 0.359384 1.92619646 :BAN00030: 30 0.269956 0.359384 1.85903946 :BAN00031: 31 0.307339 0.454363 0.11878582 :BAN00032: 32 0.307605 0.455569 0.09669847 :BAN00033: 33 0.393858 0.527804 0.00000000 :BAN00034: 34 0.393858 0.527804 0.00000000 :BAN00035: 35 0.588042 0.851757 0.00000000 :BAN00036: 36 0.695182 0.862249 0.00000000 :BAN00037: 37 0.771439 0.970833 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049583 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1835 0.0345 2.1280 4.3101 0.0000 1.3844 1.2358 1.2389 2.3244 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1033 6.1274 0.2523 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.539129 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643251 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183310.0437 0.0108 0.7442 1.4391 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0781 2.1687 0.0996 0.0618 0.2131 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.491857 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170203233 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5427730216 = 26.1909785045 sum_i Sigma_oo(i)*n(i)/2= 81.9612212929 *n/2= 81.9929937745 :EORB -0.654170442168 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460284604 Ry :2S 001: 2S -59.384844371 Ry :2PP001: 2P* -51.086985480 Ry :2P 001: 2P -50.169569187 Ry :3S 001: 3S -6.055690668 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.937 0.000 0.000 -1422.937 :1S 002: 1S -918.028473887 Ry :2S 002: 2S -117.294143027 Ry :2PP002: 2P* -105.141741569 Ry :2P 002: 2P -102.072359610 Ry :3S 002: 3S -14.906873534 Ry :3PP002: 3P* -10.751571198 Ry :3P 002: 3P -10.320010227 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800152 0.000000 14883.075792 14888.875943 :RTO002: 2 54.279342 0.000000 39112.309467 39166.588809 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142903 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486496 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6428537 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168974 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484333 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431180 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003077 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002383 :DIS : CHARGE DISTANCE ( 0.0003077 for atom 1 spin 1) 0.0002730 :BIG check (qbig,qrms,qtot) 0.103D-03 0.195D-03 0.273D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77564 DISTAN 0.978D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.424D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.235D+01 :INFO : Block 2 0.647D+00 :INFO : Block 3 0.152D+01 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 251 :INFO : Reduction 0.9740 Expected 0.0055 Next 0.0052 All 0.9813 :INFO : Bounds 0.787D-01 0.200D+00 0.193D+02 0.787D-01 :DIRM : MEMORY 8/8 RESCALE 3.661 RED 0.974 PRED 0.005 NEXT 0.005 :INFO : DMIXM and Projections 0.787D-01 0.518D-02 :DIRP : |BROYD|= 0.381D-04 |PRATT|= 0.142D-03 ANGLE= 143.0 DEGREES :DIRB : |BROYD|= 0.103D-03 |PRATT|= 0.651D-03 ANGLE= 158.6 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169020 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484306 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431184 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628815 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.788 0.000 0.000 366.788 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.788 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.788000000 partial forces ------- FeSe.scf0 -------- --------- :ITE275:275. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.48263 *10**21 V / m**2 V20 TOT/SRF= 0.41797 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24132 0.00000 0.00000 -0.24132 0.00000 0.00000 0.00000 -0.24132 0.00000 0.00000 -0.24132 0.00000 0.00000 0.00000 0.48263 0.00000 0.00000 0.48263 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.42205 *10**21 V / m**2 V20 TOT/SRF= -3.82961 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21103 0.00000 0.00000 2.21103 0.00000 0.00000 0.00000 2.21103 0.00000 0.00000 2.21103 0.00000 0.00000 0.00000 -4.42205 0.00000 0.00000 -4.42205 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.730 0.000 0.000 1789.730 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491096E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491096E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461196E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461196E-03 :DEN : DENSITY INTEGRALS = -6223.866549 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65661 0.65094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65661 -0.76832 v5,v5c,v5x 0.17181 0.65094 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693985 -3.5693985 -3.5609237 -3.5609237 -3.5575752 :EIG00006: -3.5556941 -3.1244286 -3.1243682 -3.1239195 -3.1238987 :EIG00011: -3.1234233 -3.1234233 -3.1233758 -3.1233758 -3.1226879 :EIG00016: -3.1226447 -0.6613417 -0.5701414 -0.0390452 0.0790790 :EIG00021: 0.0954758 0.0954758 0.1523649 0.1592926 0.1592926 :EIG00026: 0.2853080 0.2877871 0.3304997 0.3455254 0.3455254 :EIG00031: 0.3795361 0.4271701 0.5278041 0.5278041 0.5880422 :EIG00036: 0.7364121 0.7983206 0.8923257 0.8923257 0.9149826 :EIG00041: 1.2863333 1.3448109 1.3572720 1.3694884 1.3755226 :EIG00046: 1.3796349 1.3796349 1.4297761 1.4671781 1.4671781 :EIG00051: 1.5864143 1.5864143 1.6774092 1.7094299 1.8899965 :EIG00056: 1.9657642 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082630 0.146893 2.00000000 :BAN00023: 23 0.101112 0.159649 2.00000000 :BAN00024: 24 0.121877 0.179505 2.00000000 :BAN00025: 25 0.157486 0.241752 2.00000000 :BAN00026: 26 0.202902 0.289145 2.00000000 :BAN00027: 27 0.223827 0.300890 2.00000000 :BAN00028: 28 0.226013 0.330500 1.99927780 :BAN00029: 29 0.269956 0.359384 1.92619720 :BAN00030: 30 0.269956 0.359384 1.85904068 :BAN00031: 31 0.307339 0.454363 0.11878602 :BAN00032: 32 0.307604 0.455569 0.09669830 :BAN00033: 33 0.393858 0.527804 0.00000000 :BAN00034: 34 0.393858 0.527804 0.00000000 :BAN00035: 35 0.588042 0.851757 0.00000000 :BAN00036: 36 0.695182 0.862249 0.00000000 :BAN00037: 37 0.771439 0.970833 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049585 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1835 0.0345 2.1280 4.3101 0.0000 1.3844 1.2358 1.2389 2.3244 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1033 6.1274 0.2523 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.538873 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643250 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183310.0437 0.0108 0.7442 1.4391 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0781 2.1687 0.0996 0.0618 0.2131 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.491929 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170196501 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5427730216 = 26.1909785045 sum_i Sigma_oo(i)*n(i)/2= 81.9612212929 *n/2= 81.9929937745 :EORB -0.654170442168 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460283036 Ry :2S 001: 2S -59.384843156 Ry :2PP001: 2P* -51.086984204 Ry :2P 001: 2P -50.169567916 Ry :3S 001: 3S -6.055690666 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.942 0.000 0.000 -1422.942 :1S 002: 1S -918.028473263 Ry :2S 002: 2S -117.294142455 Ry :2PP002: 2P* -105.141740987 Ry :2P 002: 2P -102.072359029 Ry :3S 002: 3S -14.906873096 Ry :3PP002: 3P* -10.751570760 Ry :3P 002: 3P -10.320009792 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800157 0.000000 14883.075857 14888.876014 :RTO002: 2 54.279334 0.000000 39112.309495 39166.588829 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142895 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486514 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6428524 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169020 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484306 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431184 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003126 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002398 :DIS : CHARGE DISTANCE ( 0.0003126 for atom 1 spin 1) 0.0002762 :BIG check (qbig,qrms,qtot) 0.104D-03 0.197D-03 0.276D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77564 DISTAN 0.996D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.430D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.237D+01 :INFO : Block 2 0.650D+00 :INFO : Block 3 0.148D+01 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 252 :INFO : Reduction 1.0153 Expected 0.0052 Next 0.0031 All 1.0125 :INFO : Bounds 0.778D-01 0.200D+00 0.318D+02 0.778D-01 :DIRM : MEMORY 8/8 RESCALE 3.679 RED 1.015 PRED 0.005 NEXT 0.003 :INFO : DMIXM and Projections 0.778D-01 0.314D-02 :DIRP : |BROYD|= 0.202D-04 |PRATT|= 0.144D-03 ANGLE= 26.6 DEGREES :DIRB : |BROYD|= 0.917D-04 |PRATT|= 0.651D-03 ANGLE= 15.2 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169001 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484322 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431177 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628816 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.788 0.000 0.000 366.788 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.788 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.788000000 partial forces ------- FeSe.scf0 -------- --------- :ITE276:276. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.48260 *10**21 V / m**2 V20 TOT/SRF= 0.41795 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24130 0.00000 0.00000 -0.24130 0.00000 0.00000 0.00000 -0.24130 0.00000 0.00000 -0.24130 0.00000 0.00000 0.00000 0.48260 0.00000 0.00000 0.48260 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.42264 *10**21 V / m**2 V20 TOT/SRF= -3.83012 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21132 0.00000 0.00000 2.21132 0.00000 0.00000 0.00000 2.21132 0.00000 0.00000 2.21132 0.00000 0.00000 0.00000 -4.42264 0.00000 0.00000 -4.42264 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.733 0.000 0.000 1789.733 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491033E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491033E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461153E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461153E-03 :DEN : DENSITY INTEGRALS = -6223.866451 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65661 0.65094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65661 -0.76832 v5,v5c,v5x 0.17181 0.65094 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693988 -3.5693988 -3.5609240 -3.5609240 -3.5575748 :EIG00006: -3.5556938 -3.1244296 -3.1243691 -3.1239205 -3.1238996 :EIG00011: -3.1234241 -3.1234241 -3.1233766 -3.1233766 -3.1226887 :EIG00016: -3.1226454 -0.6613419 -0.5701416 -0.0390452 0.0790789 :EIG00021: 0.0954758 0.0954758 0.1523648 0.1592925 0.1592925 :EIG00026: 0.2853084 0.2877874 0.3304994 0.3455254 0.3455254 :EIG00031: 0.3795359 0.4271700 0.5278039 0.5278039 0.5880421 :EIG00036: 0.7364119 0.7983207 0.8923257 0.8923257 0.9149827 :EIG00041: 1.2863333 1.3448111 1.3572719 1.3694882 1.3755226 :EIG00046: 1.3796350 1.3796350 1.4297760 1.4671780 1.4671780 :EIG00051: 1.5864142 1.5864142 1.6774091 1.7094298 1.8899963 :EIG00056: 1.9657642 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082630 0.146893 2.00000000 :BAN00023: 23 0.101112 0.159649 2.00000000 :BAN00024: 24 0.121877 0.179505 2.00000000 :BAN00025: 25 0.157486 0.241752 2.00000000 :BAN00026: 26 0.202902 0.289145 2.00000000 :BAN00027: 27 0.223827 0.300890 2.00000000 :BAN00028: 28 0.226013 0.330499 1.99927929 :BAN00029: 29 0.269956 0.359384 1.92619664 :BAN00030: 30 0.269956 0.359384 1.85903973 :BAN00031: 31 0.307339 0.454362 0.11878592 :BAN00032: 32 0.307604 0.455569 0.09669842 :BAN00033: 33 0.393858 0.527804 0.00000000 :BAN00034: 34 0.393858 0.527804 0.00000000 :BAN00035: 35 0.588042 0.851757 0.00000000 :BAN00036: 36 0.695182 0.862249 0.00000000 :BAN00037: 37 0.771439 0.970832 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049583 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1835 0.0345 2.1280 4.3101 0.0000 1.3844 1.2358 1.2389 2.3244 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1033 6.1274 0.2523 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.539061 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643251 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183310.0437 0.0108 0.7442 1.4391 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0781 2.1687 0.0996 0.0618 0.2131 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.491894 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170215792 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5427730216 = 26.1909785045 sum_i Sigma_oo(i)*n(i)/2= 81.9612212929 *n/2= 81.9929937745 :EORB -0.654170442168 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460285193 Ry :2S 001: 2S -59.384844706 Ry :2PP001: 2P* -51.086985849 Ry :2P 001: 2P -50.169569553 Ry :3S 001: 3S -6.055690814 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.944 0.000 0.000 -1422.944 :1S 002: 1S -918.028474831 Ry :2S 002: 2S -117.294143847 Ry :2PP002: 2P* -105.141742414 Ry :2P 002: 2P -102.072360451 Ry :3S 002: 3S -14.906873980 Ry :3PP002: 3P* -10.751571641 Ry :3P 002: 3P -10.320010663 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800151 0.000000 14883.075865 14888.876016 :RTO002: 2 54.279343 0.000000 39112.309505 39166.588848 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142893 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486500 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6428539 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169001 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484322 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431177 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003086 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002382 :DIS : CHARGE DISTANCE ( 0.0003086 for atom 1 spin 1) 0.0002734 :BIG check (qbig,qrms,qtot) 0.103D-03 0.195D-03 0.273D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77564 DISTAN 0.985D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.425D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.237D+01 :INFO : Block 2 0.654D+00 :INFO : Block 3 0.144D+01 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 253 :INFO : Reduction 0.9886 Expected 0.0031 Next 0.0031 All 0.9884 :INFO : Bounds 0.787D-01 0.200D+00 0.319D+02 0.787D-01 :DIRM : MEMORY 8/8 RESCALE 3.674 RED 0.989 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.787D-01 0.314D-02 :DIRP : |BROYD|= 0.246D-05 |PRATT|= 0.144D-03 ANGLE= 36.3 DEGREES :DIRB : |BROYD|= 0.667D-05 |PRATT|= 0.651D-03 ANGLE= 21.7 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168999 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484323 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431177 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628816 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.789 0.000 0.000 366.789 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.789 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.789000000 partial forces ------- FeSe.scf0 -------- --------- :ITE277:277. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.48260 *10**21 V / m**2 V20 TOT/SRF= 0.41794 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24130 0.00000 0.00000 -0.24130 0.00000 0.00000 0.00000 -0.24130 0.00000 0.00000 -0.24130 0.00000 0.00000 0.00000 0.48260 0.00000 0.00000 0.48260 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.42271 *10**21 V / m**2 V20 TOT/SRF= -3.83018 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21135 0.00000 0.00000 2.21135 0.00000 0.00000 0.00000 2.21135 0.00000 0.00000 2.21135 0.00000 0.00000 0.00000 -4.42271 0.00000 0.00000 -4.42271 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.734 0.000 0.000 1789.734 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491017E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491017E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461149E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461149E-03 :DEN : DENSITY INTEGRALS = -6223.866454 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65661 0.65094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65661 -0.76832 v5,v5c,v5x 0.17181 0.65094 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693988 -3.5693988 -3.5609241 -3.5609241 -3.5575748 :EIG00006: -3.5556937 -3.1244295 -3.1243691 -3.1239205 -3.1238996 :EIG00011: -3.1234241 -3.1234241 -3.1233765 -3.1233765 -3.1226886 :EIG00016: -3.1226454 -0.6613419 -0.5701416 -0.0390451 0.0790789 :EIG00021: 0.0954758 0.0954758 0.1523648 0.1592925 0.1592925 :EIG00026: 0.2853084 0.2877874 0.3304993 0.3455254 0.3455254 :EIG00031: 0.3795359 0.4271700 0.5278039 0.5278039 0.5880421 :EIG00036: 0.7364119 0.7983207 0.8923257 0.8923257 0.9149827 :EIG00041: 1.2863333 1.3448111 1.3572719 1.3694882 1.3755226 :EIG00046: 1.3796350 1.3796350 1.4297760 1.4671780 1.4671780 :EIG00051: 1.5864142 1.5864142 1.6774092 1.7094298 1.8899964 :EIG00056: 1.9657642 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082630 0.146893 2.00000000 :BAN00023: 23 0.101112 0.159649 2.00000000 :BAN00024: 24 0.121877 0.179505 2.00000000 :BAN00025: 25 0.157486 0.241752 2.00000000 :BAN00026: 26 0.202902 0.289145 2.00000000 :BAN00027: 27 0.223827 0.300890 2.00000000 :BAN00028: 28 0.226013 0.330499 1.99927940 :BAN00029: 29 0.269956 0.359384 1.92619660 :BAN00030: 30 0.269956 0.359384 1.85903968 :BAN00031: 31 0.307339 0.454362 0.11878590 :BAN00032: 32 0.307604 0.455569 0.09669842 :BAN00033: 33 0.393858 0.527804 0.00000000 :BAN00034: 34 0.393858 0.527804 0.00000000 :BAN00035: 35 0.588042 0.851757 0.00000000 :BAN00036: 36 0.695182 0.862249 0.00000000 :BAN00037: 37 0.771439 0.970833 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049585 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1835 0.0345 2.1280 4.3101 0.0000 1.3844 1.2358 1.2389 2.3244 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1033 6.1274 0.2523 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.539081 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643251 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183310.0437 0.0108 0.7442 1.4391 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0781 2.1687 0.0996 0.0618 0.2131 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.491871 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000004 :SUM : SUM OF EIGENVALUES = -103.170213132 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5427730216 = 26.1909785045 sum_i Sigma_oo(i)*n(i)/2= 81.9612212929 *n/2= 81.9929937745 :EORB -0.654170442168 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460285285 Ry :2S 001: 2S -59.384844768 Ry :2PP001: 2P* -51.086985915 Ry :2P 001: 2P -50.169569619 Ry :3S 001: 3S -6.055690817 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.945 0.000 0.000 -1422.945 :1S 002: 1S -918.028474693 Ry :2S 002: 2S -117.294143725 Ry :2PP002: 2P* -105.141742289 Ry :2P 002: 2P -102.072360327 Ry :3S 002: 3S -14.906873920 Ry :3PP002: 3P* -10.751571582 Ry :3P 002: 3P -10.320010605 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800151 0.000000 14883.075864 14888.876015 :RTO002: 2 54.279343 0.000000 39112.309504 39166.588847 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142898 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486516 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6428540 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168999 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484323 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431177 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003085 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002380 :DIS : CHARGE DISTANCE ( 0.0003085 for atom 1 spin 1) 0.0002733 :BIG check (qbig,qrms,qtot) 0.103D-03 0.195D-03 0.273D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77564 DISTAN 0.984D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.424D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.237D+01 :INFO : Block 2 0.657D+00 :INFO : Block 3 0.140D+01 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 254 :INFO : Reduction 0.9993 Expected 0.0031 Next 0.0034 All 0.9991 :INFO : Bounds 0.788D-01 0.200D+00 0.295D+02 0.788D-01 :DIRM : MEMORY 8/8 RESCALE 3.652 RED 0.999 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.788D-01 0.339D-02 :DIRP : |BROYD|= 0.145D-04 |PRATT|= 0.143D-03 ANGLE= 20.0 DEGREES :DIRB : |BROYD|= 0.592D-04 |PRATT|= 0.651D-03 ANGLE= 10.8 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168992 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484336 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431169 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628814 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.789 0.000 0.000 366.789 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.789 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.789000000 partial forces ------- FeSe.scf0 -------- --------- :ITE278:278. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.48250 *10**21 V / m**2 V20 TOT/SRF= 0.41786 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24125 0.00000 0.00000 -0.24125 0.00000 0.00000 0.00000 -0.24125 0.00000 0.00000 -0.24125 0.00000 0.00000 0.00000 0.48250 0.00000 0.00000 0.48250 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.42305 *10**21 V / m**2 V20 TOT/SRF= -3.83047 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21152 0.00000 0.00000 2.21152 0.00000 0.00000 0.00000 2.21152 0.00000 0.00000 2.21152 0.00000 0.00000 0.00000 -4.42305 0.00000 0.00000 -4.42305 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.734 0.000 0.000 1789.734 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490944E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490944E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461122E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461122E-03 :DEN : DENSITY INTEGRALS = -6223.866439 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65661 0.65094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65661 -0.76832 v5,v5c,v5x 0.17181 0.65094 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693986 -3.5693986 -3.5609239 -3.5609239 -3.5575741 :EIG00006: -3.5556930 -3.1244300 -3.1243696 -3.1239210 -3.1239001 :EIG00011: -3.1234245 -3.1234245 -3.1233769 -3.1233769 -3.1226890 :EIG00016: -3.1226457 -0.6613420 -0.5701418 -0.0390451 0.0790789 :EIG00021: 0.0954760 0.0954760 0.1523650 0.1592925 0.1592925 :EIG00026: 0.2853090 0.2877879 0.3304995 0.3455258 0.3455258 :EIG00031: 0.3795361 0.4271699 0.5278040 0.5278040 0.5880421 :EIG00036: 0.7364119 0.7983210 0.8923257 0.8923257 0.9149828 :EIG00041: 1.2863333 1.3448112 1.3572718 1.3694881 1.3755226 :EIG00046: 1.3796352 1.3796352 1.4297760 1.4671779 1.4671779 :EIG00051: 1.5864141 1.5864141 1.6774094 1.7094299 1.8899964 :EIG00056: 1.9657642 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082630 0.146893 2.00000000 :BAN00023: 23 0.101112 0.159650 2.00000000 :BAN00024: 24 0.121877 0.179505 2.00000000 :BAN00025: 25 0.157486 0.241752 2.00000000 :BAN00026: 26 0.202903 0.289146 2.00000000 :BAN00027: 27 0.223827 0.300891 2.00000000 :BAN00028: 28 0.226013 0.330499 1.99928017 :BAN00029: 29 0.269957 0.359384 1.92619633 :BAN00030: 30 0.269957 0.359384 1.85903876 :BAN00031: 31 0.307339 0.454363 0.11878602 :BAN00032: 32 0.307605 0.455569 0.09669872 :BAN00033: 33 0.393858 0.527804 0.00000000 :BAN00034: 34 0.393858 0.527804 0.00000000 :BAN00035: 35 0.588042 0.851757 0.00000000 :BAN00036: 36 0.695182 0.862249 0.00000000 :BAN00037: 37 0.771439 0.970833 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049580 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1835 0.0345 2.1280 4.3101 0.0000 1.3844 1.2358 1.2389 2.3244 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1033 6.1274 0.2523 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.539224 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643253 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183310.0437 0.0108 0.7442 1.4391 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0781 2.1688 0.0996 0.0618 0.2131 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.491884 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170214639 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5427730216 = 26.1909785045 sum_i Sigma_oo(i)*n(i)/2= 81.9612212929 *n/2= 81.9929937745 :EORB -0.654170442168 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460285480 Ry :2S 001: 2S -59.384844843 Ry :2PP001: 2P* -51.086986013 Ry :2P 001: 2P -50.169569714 Ry :3S 001: 3S -6.055690469 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.945 0.000 0.000 -1422.945 :1S 002: 1S -918.028475075 Ry :2S 002: 2S -117.294144082 Ry :2PP002: 2P* -105.141742647 Ry :2P 002: 2P -102.072360684 Ry :3S 002: 3S -14.906874352 Ry :3PP002: 3P* -10.751572015 Ry :3P 002: 3P -10.320011039 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800146 0.000000 14883.075867 14888.876013 :RTO002: 2 54.279350 0.000000 39112.309508 39166.588858 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142914 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486469 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6428559 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168992 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484336 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431169 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003063 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002355 :DIS : CHARGE DISTANCE ( 0.0003063 for atom 1 spin 1) 0.0002709 :BIG check (qbig,qrms,qtot) 0.102D-03 0.193D-03 0.271D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77564 DISTAN 0.975D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.421D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.236D+01 :INFO : Block 2 0.661D+00 :INFO : Block 3 0.137D+01 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 255 :INFO : Reduction 0.9917 Expected 0.0034 Next 0.0040 All 0.9927 :INFO : Bounds 0.793D-01 0.200D+00 0.251D+02 0.793D-01 :DIRM : MEMORY 8/8 RESCALE 3.624 RED 0.992 PRED 0.003 NEXT 0.004 :INFO : DMIXM and Projections 0.793D-01 0.398D-02 :DIRP : |BROYD|= 0.113D-04 |PRATT|= 0.142D-03 ANGLE= 30.9 DEGREES :DIRB : |BROYD|= 0.392D-04 |PRATT|= 0.651D-03 ANGLE= 16.1 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168985 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484342 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431165 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628815 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.789 0.000 0.000 366.789 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.789 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.789000000 partial forces ------- FeSe.scf0 -------- --------- :ITE279:279. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.48249 *10**21 V / m**2 V20 TOT/SRF= 0.41785 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24125 0.00000 0.00000 -0.24125 0.00000 0.00000 0.00000 -0.24125 0.00000 0.00000 -0.24125 0.00000 0.00000 0.00000 0.48249 0.00000 0.00000 0.48249 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.42337 *10**21 V / m**2 V20 TOT/SRF= -3.83075 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21168 0.00000 0.00000 2.21168 0.00000 0.00000 0.00000 2.21168 0.00000 0.00000 2.21168 0.00000 0.00000 0.00000 -4.42337 0.00000 0.00000 -4.42337 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.734 0.000 0.000 1789.734 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490879E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490879E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461102E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461102E-03 :DEN : DENSITY INTEGRALS = -6223.866417 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65661 0.65094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65661 -0.76832 v5,v5c,v5x 0.17181 0.65094 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693987 -3.5693987 -3.5609239 -3.5609239 -3.5575739 :EIG00006: -3.5556928 -3.1244303 -3.1243698 -3.1239212 -3.1239003 :EIG00011: -3.1234247 -3.1234247 -3.1233771 -3.1233771 -3.1226891 :EIG00016: -3.1226459 -0.6613420 -0.5701419 -0.0390451 0.0790789 :EIG00021: 0.0954761 0.0954761 0.1523650 0.1592925 0.1592925 :EIG00026: 0.2853092 0.2877881 0.3304994 0.3455258 0.3455258 :EIG00031: 0.3795361 0.4271699 0.5278039 0.5278039 0.5880422 :EIG00036: 0.7364119 0.7983210 0.8923257 0.8923257 0.9149829 :EIG00041: 1.2863333 1.3448113 1.3572718 1.3694880 1.3755226 :EIG00046: 1.3796353 1.3796353 1.4297760 1.4671779 1.4671779 :EIG00051: 1.5864141 1.5864141 1.6774095 1.7094299 1.8899965 :EIG00056: 1.9657642 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082630 0.146893 2.00000000 :BAN00023: 23 0.101112 0.159650 2.00000000 :BAN00024: 24 0.121877 0.179505 2.00000000 :BAN00025: 25 0.157486 0.241752 2.00000000 :BAN00026: 26 0.202903 0.289146 2.00000000 :BAN00027: 27 0.223827 0.300891 2.00000000 :BAN00028: 28 0.226013 0.330499 1.99928067 :BAN00029: 29 0.269957 0.359384 1.92619615 :BAN00030: 30 0.269957 0.359384 1.85903844 :BAN00031: 31 0.307340 0.454363 0.11878598 :BAN00032: 32 0.307605 0.455569 0.09669877 :BAN00033: 33 0.393858 0.527804 0.00000000 :BAN00034: 34 0.393858 0.527804 0.00000000 :BAN00035: 35 0.588042 0.851757 0.00000000 :BAN00036: 36 0.695182 0.862249 0.00000000 :BAN00037: 37 0.771439 0.970833 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049582 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1835 0.0345 2.1280 4.3101 0.0000 1.3844 1.2358 1.2389 2.3244 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1033 6.1274 0.2523 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.539311 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643254 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183310.0437 0.0108 0.7442 1.4391 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0781 2.1688 0.0996 0.0618 0.2131 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.491864 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000006 :SUM : SUM OF EIGENVALUES = -103.170215992 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5427730216 = 26.1909785045 sum_i Sigma_oo(i)*n(i)/2= 81.9612212929 *n/2= 81.9929937745 :EORB -0.654170442168 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460285955 Ry :2S 001: 2S -59.384845199 Ry :2PP001: 2P* -51.086986389 Ry :2P 001: 2P -50.169570088 Ry :3S 001: 3S -6.055690468 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.945 0.000 0.000 -1422.945 :1S 002: 1S -918.028475418 Ry :2S 002: 2S -117.294144387 Ry :2PP002: 2P* -105.141742958 Ry :2P 002: 2P -102.072360995 Ry :3S 002: 3S -14.906874576 Ry :3PP002: 3P* -10.751572237 Ry :3P 002: 3P -10.320011260 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800146 0.000000 14883.075856 14888.876002 :RTO002: 2 54.279354 0.000000 39112.309506 39166.588860 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142921 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486492 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6428565 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168985 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484342 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431165 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003050 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002347 :DIS : CHARGE DISTANCE ( 0.0003050 for atom 1 spin 1) 0.0002699 :BIG check (qbig,qrms,qtot) 0.102D-03 0.192D-03 0.270D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77564 DISTAN 0.970D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.419D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.260D+01 :INFO : Block 2 0.654D+00 :INFO : Block 3 0.139D+01 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 256 :INFO : Reduction 0.9950 Expected 0.0040 Next 0.1425 All 0.9948 :INFO : Bounds 0.798D-01 0.200D+00 0.702D+00 0.798D-01 :DIRM : MEMORY 8/8 RESCALE 4.026 RED 0.995 PRED 0.004 NEXT 0.142 :INFO : DMIXM and Projections 0.798D-01 0.142D+00 :DIRP : |BROYD|= 0.191D-02 |PRATT|= 0.157D-03 ANGLE= 20.5 DEGREES :DIRB : |BROYD|= 0.757D-02 |PRATT|= 0.654D-03 ANGLE= 12.1 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168363 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485637 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628813 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.789 0.000 0.000 366.789 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.789 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.789000000 partial forces ------- FeSe.scf0 -------- --------- :ITE280:280. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31474E+00 :EFG001: EFG = 0.47771 *10**21 V / m**2 V20 TOT/SRF= 0.41371 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23885 0.00000 0.00000 -0.23885 0.00000 0.00000 0.00000 -0.23885 0.00000 0.00000 -0.23885 0.00000 0.00000 0.00000 0.47771 0.00000 0.00000 0.47771 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.46137 *10**21 V / m**2 V20 TOT/SRF= -3.86366 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.23068 0.00000 0.00000 2.23068 0.00000 0.00000 0.00000 2.23068 0.00000 0.00000 2.23068 0.00000 0.00000 0.00000 -4.46137 0.00000 0.00000 -4.46137 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.041 0.000 0.000 1790.041 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482707E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482707E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457690E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457690E-03 :DEN : DENSITY INTEGRALS = -6223.862762 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65653 0.65092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42490 -0.65653 -0.76837 v5,v5c,v5x 0.17178 0.65092 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07541 0.75321 -0.67780 v5,v5c,v5x 0.07541 0.75321 -0.67780 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693941 -3.5693941 -3.5609195 -3.5609195 -3.5575189 :EIG00006: -3.5556378 -3.1244902 -3.1244297 -3.1239817 -3.1239608 :EIG00011: -3.1234748 -3.1234748 -3.1234272 -3.1234272 -3.1227353 :EIG00016: -3.1226920 -0.6613585 -0.5701641 -0.0390425 0.0790798 :EIG00021: 0.0954906 0.0954906 0.1523815 0.1592906 0.1592906 :EIG00026: 0.2853610 0.2878287 0.3305002 0.3455481 0.3455481 :EIG00031: 0.3795484 0.4271605 0.5277990 0.5277990 0.5880454 :EIG00036: 0.7364124 0.7983392 0.8923274 0.8923274 0.9149930 :EIG00041: 1.2863329 1.3448237 1.3572632 1.3694750 1.3755253 :EIG00046: 1.3796538 1.3796538 1.4297679 1.4671704 1.4671704 :EIG00051: 1.5864048 1.5864048 1.6774385 1.7094316 1.8900100 :EIG00056: 1.9657634 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082642 0.146886 2.00000000 :BAN00023: 23 0.101110 0.159666 2.00000000 :BAN00024: 24 0.121886 0.179508 2.00000000 :BAN00025: 25 0.157484 0.241773 2.00000000 :BAN00026: 26 0.202937 0.289199 2.00000000 :BAN00027: 27 0.223844 0.300925 2.00000000 :BAN00028: 28 0.226042 0.330500 1.99936062 :BAN00029: 29 0.269996 0.359404 1.92616920 :BAN00030: 30 0.269996 0.359404 1.85895618 :BAN00031: 31 0.307371 0.454365 0.11879773 :BAN00032: 32 0.307636 0.455572 0.09672472 :BAN00033: 33 0.393886 0.527799 0.00000000 :BAN00034: 34 0.393886 0.527799 0.00000000 :BAN00035: 35 0.588045 0.851761 0.00000000 :BAN00036: 36 0.695189 0.862253 0.00000000 :BAN00037: 37 0.771444 0.970836 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83027 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42128 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049346 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1833 0.0345 2.1280 4.3100 0.0000 1.3843 1.2360 1.2390 2.3241 0.0000 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: 0.0621 -0.6221 6.0473 -3.5327 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1033 6.1272 0.2523 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.553459 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643435 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183410.0437 0.0108 0.7442 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7294 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: 0.1027 0.0781 2.1689 0.0996 0.0618 0.2131 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.490319 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170789060 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5427730216 = 26.1909785045 sum_i Sigma_oo(i)*n(i)/2= 81.9612212929 *n/2= 81.9929937745 :EORB -0.654170442168 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460357100 Ry :2S 001: 2S -59.384893572 Ry :2PP001: 2P* -51.087038634 Ry :2P 001: 2P -50.169621969 Ry :3S 001: 3S -6.055671960 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.177 0.000 0.000 -1423.177 :1S 002: 1S -918.028536330 Ry :2S 002: 2S -117.294199739 Ry :2PP002: 2P* -105.141798972 Ry :2P 002: 2P -102.072416915 Ry :3S 002: 3S -14.906928845 Ry :3PP002: 3P* -10.751626458 Ry :3P 002: 3P -10.320065452 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799685 0.000000 14883.076851 14888.876536 :RTO002: 2 54.280180 0.000000 39112.310334 39166.590514 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143970 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484125 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430375 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168363 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485637 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430181 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001516 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000322 :DIS : CHARGE DISTANCE ( 0.0001516 for atom 1 spin 1) 0.0000919 :BIG check (qbig,qrms,qtot) 0.505D-04 0.775D-04 0.919D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77551 DISTAN 0.182D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.834D-03 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.261D+01 :INFO : Block 2 0.655D+00 :INFO : Block 3 0.138D+01 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 257 :INFO : Reduction 0.1932 Expected 0.1425 Next 0.9735 All 0.1983 :INFO : Bounds 0.160D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.040 RED 0.193 PRED 0.142 NEXT 0.973 :INFO : DMIXM and Projections 0.103D+00 0.973D+00 :DIRP : |BROYD|= 0.339D-04 |PRATT|= 0.381D-04 ANGLE= 19.6 DEGREES :DIRB : |BROYD|= 0.163D-03 |PRATT|= 0.167D-03 ANGLE= 15.4 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168651 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485479 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430195 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628763 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.864 0.000 0.000 366.864 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.864 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.864000000 partial forces ------- FeSe.scf0 -------- --------- :ITE281:281. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31474E+00 :EFG001: EFG = 0.47736 *10**21 V / m**2 V20 TOT/SRF= 0.41340 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23868 0.00000 0.00000 -0.23868 0.00000 0.00000 0.00000 -0.23868 0.00000 0.00000 -0.23868 0.00000 0.00000 0.00000 0.47736 0.00000 0.00000 0.47736 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.46134 *10**21 V / m**2 V20 TOT/SRF= -3.86363 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.23067 0.00000 0.00000 2.23067 0.00000 0.00000 0.00000 2.23067 0.00000 0.00000 2.23067 0.00000 0.00000 0.00000 -4.46134 0.00000 0.00000 -4.46134 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.144 0.000 0.000 1790.144 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482783E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482783E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457801E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457801E-03 :DEN : DENSITY INTEGRALS = -6223.861881 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65654 0.65092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42491 -0.65654 -0.76837 v5,v5c,v5x 0.17178 0.65092 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07541 0.75321 -0.67781 v5,v5c,v5x 0.07541 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694152 -3.5694152 -3.5609408 -3.5609408 -3.5575401 :EIG00006: -3.5556591 -3.1244867 -3.1244262 -3.1239782 -3.1239573 :EIG00011: -3.1234715 -3.1234715 -3.1234239 -3.1234239 -3.1227321 :EIG00016: -3.1226888 -0.6613586 -0.5701640 -0.0390450 0.0790707 :EIG00021: 0.0954813 0.0954813 0.1523655 0.1592864 0.1592864 :EIG00026: 0.2853449 0.2878151 0.3304812 0.3455338 0.3455338 :EIG00031: 0.3795287 0.4271590 0.5277914 0.5277914 0.5880442 :EIG00036: 0.7364048 0.7983345 0.8923255 0.8923255 0.9149915 :EIG00041: 1.2863314 1.3448226 1.3572630 1.3694739 1.3755245 :EIG00046: 1.3796505 1.3796505 1.4297682 1.4671703 1.4671703 :EIG00051: 1.5864041 1.5864041 1.6774360 1.7094292 1.8900084 :EIG00056: 1.9657586 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082634 0.146881 2.00000000 :BAN00023: 23 0.101102 0.159651 2.00000000 :BAN00024: 24 0.121877 0.179502 2.00000000 :BAN00025: 25 0.157480 0.241757 2.00000000 :BAN00026: 26 0.202922 0.289183 2.00000000 :BAN00027: 27 0.223831 0.300913 2.00000000 :BAN00028: 28 0.226029 0.330481 1.99938268 :BAN00029: 29 0.269979 0.359391 1.92616134 :BAN00030: 30 0.269979 0.359391 1.85896848 :BAN00031: 31 0.307353 0.454356 0.11878990 :BAN00032: 32 0.307618 0.455563 0.09671639 :BAN00033: 33 0.393869 0.527791 0.00000000 :BAN00034: 34 0.393869 0.527791 0.00000000 :BAN00035: 35 0.588044 0.851759 0.00000000 :BAN00036: 36 0.695183 0.862251 0.00000000 :BAN00037: 37 0.771441 0.970832 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42116 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050164 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4379 6.1842 0.0345 2.1280 4.3100 0.0000 1.3838 1.2374 1.2380 2.3251 0.0000 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: 0.0621 -0.6221 6.0473 -3.5327 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0515 0.3906 0.1032 6.1281 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.549711 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643096 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183110.0437 0.0108 0.7440 1.4391 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7294 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: 0.1027 0.0779 2.1686 0.0996 0.0618 0.2131 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.443938 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171289892 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5507142502 = 26.1916424028 sum_i Sigma_oo(i)*n(i)/2= 81.964654125 *n/2= 82.0558553167 :EORB -0.662243580062 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460383113 Ry :2S 001: 2S -59.384921934 Ry :2PP001: 2P* -51.087066821 Ry :2P 001: 2P -50.169650169 Ry :3S 001: 3S -6.055693978 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.234 0.000 0.000 -1423.234 :1S 002: 1S -918.028530107 Ry :2S 002: 2S -117.294194042 Ry :2PP002: 2P* -105.141793148 Ry :2P 002: 2P -102.072411109 Ry :3S 002: 3S -14.906925379 Ry :3PP002: 3P* -10.751623001 Ry :3P 002: 3P -10.320062039 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799617 0.000000 14883.077015 14888.876631 :RTO002: 2 54.279856 0.000000 39112.310199 39166.590055 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6134376 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0492306 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6426991 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168651 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485479 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430195 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006053 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002928 :DIS : CHARGE DISTANCE ( 0.0006053 for atom 1 spin 1) 0.0004491 :BIG check (qbig,qrms,qtot) 0.202D-03 0.336D-03 0.449D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77552 DISTAN 0.794D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.422D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.264D+01 :INFO : Block 2 0.656D+00 :INFO : Block 3 0.137D+01 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 258 :INFO : Reduction 4.7278 Expected 0.9735 Next 0.1050 All 5.0272 :INFO : Bounds 0.514D-01 0.200D+00 0.952D+00 0.514D-01 :DIRM : MEMORY 8/8 RESCALE 4.084 RED 4.728 PRED 0.973 NEXT 0.105 :INFO : DMIXM and Projections 0.514D-01 0.105D+00 :DIRP : |BROYD|= 0.116D-03 |PRATT|= 0.841D-04 ANGLE= 39.1 DEGREES :DIRB : |BROYD|= 0.441D-03 |PRATT|= 0.420D-03 ANGLE= 45.5 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168496 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485536 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430216 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.636927 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.910 0.000 0.000 366.910 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.910 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.910000000 partial forces ------- FeSe.scf0 -------- --------- :ITE282:282. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31474E+00 :EFG001: EFG = 0.47761 *10**21 V / m**2 V20 TOT/SRF= 0.41362 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23880 0.00000 0.00000 -0.23880 0.00000 0.00000 0.00000 -0.23880 0.00000 0.00000 -0.23880 0.00000 0.00000 0.00000 0.47761 0.00000 0.00000 0.47761 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.45877 *10**21 V / m**2 V20 TOT/SRF= -3.86141 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22939 0.00000 0.00000 2.22939 0.00000 0.00000 0.00000 2.22939 0.00000 0.00000 2.22939 0.00000 0.00000 0.00000 -4.45877 0.00000 0.00000 -4.45877 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.026 0.000 0.000 1790.026 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483317E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483317E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457989E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457989E-03 :DEN : DENSITY INTEGRALS = -6223.862808 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65654 0.65092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42490 -0.65654 -0.76837 v5,v5c,v5x 0.17178 0.65092 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07541 0.75321 -0.67781 v5,v5c,v5x 0.07541 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693975 -3.5693975 -3.5609229 -3.5609229 -3.5575248 :EIG00006: -3.5556437 -3.1244873 -3.1244268 -3.1239788 -3.1239579 :EIG00011: -3.1234726 -3.1234726 -3.1234251 -3.1234251 -3.1227335 :EIG00016: -3.1226902 -0.6613582 -0.5701637 -0.0390431 0.0790785 :EIG00021: 0.0954883 0.0954883 0.1523786 0.1592897 0.1592897 :EIG00026: 0.2853559 0.2878243 0.3304975 0.3455448 0.3455448 :EIG00031: 0.3795448 0.4271600 0.5277976 0.5277976 0.5880447 :EIG00036: 0.7364109 0.7983375 0.8923271 0.8923271 0.9149921 :EIG00041: 1.2863321 1.3448224 1.3572632 1.3694752 1.3755249 :EIG00046: 1.3796526 1.3796526 1.4297683 1.4671702 1.4671702 :EIG00051: 1.5864045 1.5864045 1.6774352 1.7094310 1.8900079 :EIG00056: 1.9657626 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082640 0.146885 2.00000000 :BAN00023: 23 0.101108 0.159663 2.00000000 :BAN00024: 24 0.121884 0.179506 2.00000000 :BAN00025: 25 0.157483 0.241770 2.00000000 :BAN00026: 26 0.202933 0.289194 2.00000000 :BAN00027: 27 0.223841 0.300921 2.00000000 :BAN00028: 28 0.226039 0.330497 1.99935782 :BAN00029: 29 0.269992 0.359401 1.92616802 :BAN00030: 30 0.269992 0.359401 1.85895884 :BAN00031: 31 0.307367 0.454363 0.11879438 :BAN00032: 32 0.307632 0.455570 0.09672095 :BAN00033: 33 0.393882 0.527798 0.00000000 :BAN00034: 34 0.393882 0.527798 0.00000000 :BAN00035: 35 0.588045 0.851760 0.00000000 :BAN00036: 36 0.695187 0.862252 0.00000000 :BAN00037: 37 0.771443 0.970835 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83027 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42117 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050088 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4379 6.1842 0.0345 2.1280 4.3100 0.0000 1.3837 1.2374 1.2380 2.3250 0.0000 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: 0.0621 -0.6221 6.0473 -3.5327 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0515 0.3906 0.1032 6.1280 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.549218 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643131 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183110.0437 0.0108 0.7440 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7294 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: 0.1027 0.0779 2.1686 0.0996 0.0618 0.2131 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.444535 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170915564 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5507142502 = 26.1916424028 sum_i Sigma_oo(i)*n(i)/2= 81.964654125 *n/2= 82.0558553167 :EORB -0.662243580062 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460355230 Ry :2S 001: 2S -59.384894630 Ry :2PP001: 2P* -51.087039289 Ry :2P 001: 2P -50.169622661 Ry :3S 001: 3S -6.055676218 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.169 0.000 0.000 -1423.169 :1S 002: 1S -918.028531976 Ry :2S 002: 2S -117.294195896 Ry :2PP002: 2P* -105.141795028 Ry :2P 002: 2P -102.072412985 Ry :3S 002: 3S -14.906926397 Ry :3PP002: 3P* -10.751624013 Ry :3P 002: 3P -10.320063033 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799600 0.000000 14883.076833 14888.876433 :RTO002: 2 54.279836 0.000000 39112.310206 39166.590042 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6135193 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0491549 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6427341 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168496 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485536 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430216 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005186 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002635 :DIS : CHARGE DISTANCE ( 0.0005186 for atom 1 spin 1) 0.0003911 :BIG check (qbig,qrms,qtot) 0.173D-03 0.291D-03 0.391D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77552 DISTAN 0.729D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.369D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.267D+01 :INFO : Block 2 0.657D+00 :INFO : Block 3 0.135D+01 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 259 :INFO : Reduction 0.8965 Expected 0.1050 Next 0.1131 All 0.8763 :INFO : Bounds 0.586D-01 0.200D+00 0.884D+00 0.586D-01 :DIRM : MEMORY 8/8 RESCALE 4.122 RED 0.896 PRED 0.105 NEXT 0.113 :INFO : DMIXM and Projections 0.586D-01 0.113D+00 :DIRP : |BROYD|= 0.836D-04 |PRATT|= 0.889D-04 ANGLE= 140.9 DEGREES :DIRB : |BROYD|= 0.307D-03 |PRATT|= 0.421D-03 ANGLE= 134.1 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168606 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485498 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430199 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.636911 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.857 0.000 0.000 366.857 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.857 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.857000000 partial forces ------- FeSe.scf0 -------- --------- :ITE283:283. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31474E+00 :EFG001: EFG = 0.47748 *10**21 V / m**2 V20 TOT/SRF= 0.41351 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23874 0.00000 0.00000 -0.23874 0.00000 0.00000 0.00000 -0.23874 0.00000 0.00000 -0.23874 0.00000 0.00000 0.00000 0.47748 0.00000 0.00000 0.47748 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.46070 *10**21 V / m**2 V20 TOT/SRF= -3.86308 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.23035 0.00000 0.00000 2.23035 0.00000 0.00000 0.00000 2.23035 0.00000 0.00000 2.23035 0.00000 0.00000 0.00000 -4.46070 0.00000 0.00000 -4.46070 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.106 0.000 0.000 1790.106 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482928E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482928E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457852E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457852E-03 :DEN : DENSITY INTEGRALS = -6223.862216 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65654 0.65092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42491 -0.65654 -0.76837 v5,v5c,v5x 0.17178 0.65092 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07541 0.75321 -0.67781 v5,v5c,v5x 0.07541 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694089 -3.5694089 -3.5609344 -3.5609344 -3.5575346 :EIG00006: -3.5556536 -3.1244871 -3.1244266 -3.1239786 -3.1239577 :EIG00011: -3.1234720 -3.1234720 -3.1234245 -3.1234245 -3.1227327 :EIG00016: -3.1226894 -0.6613585 -0.5701640 -0.0390444 0.0790734 :EIG00021: 0.0954838 0.0954838 0.1523701 0.1592875 0.1592875 :EIG00026: 0.2853488 0.2878184 0.3304870 0.3455377 0.3455377 :EIG00031: 0.3795345 0.4271594 0.5277936 0.5277936 0.5880444 :EIG00036: 0.7364069 0.7983356 0.8923260 0.8923260 0.9149917 :EIG00041: 1.2863317 1.3448226 1.3572630 1.3694744 1.3755247 :EIG00046: 1.3796512 1.3796512 1.4297682 1.4671703 1.4671703 :EIG00051: 1.5864043 1.5864043 1.6774358 1.7094298 1.8900082 :EIG00056: 1.9657600 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082636 0.146882 2.00000000 :BAN00023: 23 0.101104 0.159655 2.00000000 :BAN00024: 24 0.121879 0.179503 2.00000000 :BAN00025: 25 0.157481 0.241761 2.00000000 :BAN00026: 26 0.202926 0.289187 2.00000000 :BAN00027: 27 0.223835 0.300916 2.00000000 :BAN00028: 28 0.226033 0.330487 1.99937183 :BAN00029: 29 0.269984 0.359395 1.92616176 :BAN00030: 30 0.269984 0.359395 1.85896149 :BAN00031: 31 0.307358 0.454359 0.11878882 :BAN00032: 32 0.307623 0.455565 0.09671610 :BAN00033: 33 0.393873 0.527794 0.00000000 :BAN00034: 34 0.393873 0.527794 0.00000000 :BAN00035: 35 0.588044 0.851759 0.00000000 :BAN00036: 36 0.695185 0.862251 0.00000000 :BAN00037: 37 0.771442 0.970833 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42117 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050137 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4379 6.1842 0.0345 2.1280 4.3100 0.0000 1.3838 1.2374 1.2380 2.3251 0.0000 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: 0.0621 -0.6221 6.0473 -3.5327 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0515 0.3906 0.1032 6.1281 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.549522 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643109 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183110.0437 0.0108 0.7440 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7294 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: 0.1027 0.0779 2.1686 0.0996 0.0618 0.2131 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.444142 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171160975 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5507142502 = 26.1916424028 sum_i Sigma_oo(i)*n(i)/2= 81.964654125 *n/2= 82.0558553167 :EORB -0.662243580062 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460372006 Ry :2S 001: 2S -59.384911510 Ry :2PP001: 2P* -51.087056248 Ry :2P 001: 2P -50.169639611 Ry :3S 001: 3S -6.055687615 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.213 0.000 0.000 -1423.213 :1S 002: 1S -918.028531028 Ry :2S 002: 2S -117.294194927 Ry :2PP002: 2P* -105.141794048 Ry :2P 002: 2P -102.072412006 Ry :3S 002: 3S -14.906925923 Ry :3PP002: 3P* -10.751623542 Ry :3P 002: 3P -10.320062573 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799612 0.000000 14883.076931 14888.876543 :RTO002: 2 54.279853 0.000000 39112.310203 39166.590056 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6134665 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0492037 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6427116 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168606 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485498 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430199 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005742 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002821 :DIS : CHARGE DISTANCE ( 0.0005742 for atom 1 spin 1) 0.0004281 :BIG check (qbig,qrms,qtot) 0.191D-03 0.320D-03 0.428D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77552 DISTAN 0.774D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.403D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.270D+01 :INFO : Block 2 0.659D+00 :INFO : Block 3 0.134D+01 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 260 :INFO : Reduction 1.0780 Expected 0.1131 Next 0.1023 All 1.0919 :INFO : Bounds 0.537D-01 0.200D+00 0.977D+00 0.537D-01 :DIRM : MEMORY 8/8 RESCALE 4.162 RED 1.078 PRED 0.113 NEXT 0.102 :INFO : DMIXM and Projections 0.537D-01 0.102D+00 :DIRP : |BROYD|= 0.956D-04 |PRATT|= 0.874D-04 ANGLE= 148.7 DEGREES :DIRB : |BROYD|= 0.292D-03 |PRATT|= 0.421D-03 ANGLE= 129.7 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168760 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485438 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430182 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.636921 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.893 0.000 0.000 366.893 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.893 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.893000000 partial forces ------- FeSe.scf0 -------- --------- :ITE284:284. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31474E+00 :EFG001: EFG = 0.47778 *10**21 V / m**2 V20 TOT/SRF= 0.41377 -0.05021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23889 0.00000 0.00000 -0.23889 0.00000 0.00000 0.00000 -0.23889 0.00000 0.00000 -0.23889 0.00000 0.00000 0.00000 0.47778 0.00000 0.00000 0.47778 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.46348 *10**21 V / m**2 V20 TOT/SRF= -3.86549 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.23174 0.00000 0.00000 2.23174 0.00000 0.00000 0.00000 2.23174 0.00000 0.00000 2.23174 0.00000 0.00000 0.00000 -4.46348 0.00000 0.00000 -4.46348 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.182 0.000 0.000 1790.182 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482450E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482450E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457677E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457677E-03 :DEN : DENSITY INTEGRALS = -6223.861920 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65655 0.65093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42492 -0.65655 -0.76837 v5,v5c,v5x 0.17178 0.65093 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07541 0.75322 -0.67781 v5,v5c,v5x 0.07541 0.75322 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694165 -3.5694165 -3.5609420 -3.5609420 -3.5575421 :EIG00006: -3.5556611 -3.1244873 -3.1244269 -3.1239788 -3.1239580 :EIG00011: -3.1234718 -3.1234718 -3.1234242 -3.1234242 -3.1227322 :EIG00016: -3.1226889 -0.6613590 -0.5701643 -0.0390458 0.0790693 :EIG00021: 0.0954801 0.0954801 0.1523637 0.1592858 0.1592858 :EIG00026: 0.2853433 0.2878140 0.3304795 0.3455323 0.3455323 :EIG00031: 0.3795276 0.4271594 0.5277910 0.5277910 0.5880439 :EIG00036: 0.7364040 0.7983341 0.8923248 0.8923248 0.9149914 :EIG00041: 1.2863318 1.3448233 1.3572630 1.3694744 1.3755247 :EIG00046: 1.3796495 1.3796495 1.4297680 1.4671711 1.4671711 :EIG00051: 1.5864047 1.5864047 1.6774366 1.7094286 1.8900084 :EIG00056: 1.9657585 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082633 0.146881 2.00000000 :BAN00023: 23 0.101101 0.159649 2.00000000 :BAN00024: 24 0.121876 0.179501 2.00000000 :BAN00025: 25 0.157479 0.241755 2.00000000 :BAN00026: 26 0.202920 0.289181 2.00000000 :BAN00027: 27 0.223830 0.300913 2.00000000 :BAN00028: 28 0.226028 0.330479 1.99938102 :BAN00029: 29 0.269977 0.359389 1.92615790 :BAN00030: 30 0.269977 0.359389 1.85896414 :BAN00031: 31 0.307351 0.454356 0.11878452 :BAN00032: 32 0.307616 0.455562 0.09671241 :BAN00033: 33 0.393868 0.527791 0.00000000 :BAN00034: 34 0.393868 0.527791 0.00000000 :BAN00035: 35 0.588044 0.851758 0.00000000 :BAN00036: 36 0.695183 0.862251 0.00000000 :BAN00037: 37 0.771441 0.970832 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42116 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050175 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4379 6.1842 0.0345 2.1280 4.3100 0.0000 1.3838 1.2374 1.2380 2.3251 0.0000 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: 0.0621 -0.6221 6.0473 -3.5327 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0515 0.3906 0.1032 6.1281 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.549427 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643090 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183110.0437 0.0108 0.7440 1.4391 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7294 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: 0.1027 0.0779 2.1686 0.0996 0.0618 0.2131 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.443828 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171345379 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5507142502 = 26.1916424028 sum_i Sigma_oo(i)*n(i)/2= 81.964654125 *n/2= 82.0558553167 :EORB -0.662243580062 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460373749 Ry :2S 001: 2S -59.384917012 Ry :2PP001: 2P* -51.087061265 Ry :2P 001: 2P -50.169644671 Ry :3S 001: 3S -6.055695368 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.249 0.000 0.000 -1423.249 :1S 002: 1S -918.028531204 Ry :2S 002: 2S -117.294194954 Ry :2PP002: 2P* -105.141794096 Ry :2P 002: 2P -102.072412052 Ry :3S 002: 3S -14.906925821 Ry :3PP002: 3P* -10.751623440 Ry :3P 002: 3P -10.320062469 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799637 0.000000 14883.076842 14888.876479 :RTO002: 2 54.279882 0.000000 39112.310207 39166.590088 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6134266 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0492420 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6426932 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168760 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485438 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430182 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006136 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002973 :DIS : CHARGE DISTANCE ( 0.0006136 for atom 1 spin 1) 0.0004554 :BIG check (qbig,qrms,qtot) 0.205D-03 0.341D-03 0.455D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77551 DISTAN 0.825D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.429D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.273D+01 :INFO : Block 2 0.660D+00 :INFO : Block 3 0.132D+01 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 261 :INFO : Reduction 1.0643 Expected 0.1023 Next 0.0973 All 1.0629 :INFO : Bounds 0.505D-01 0.200D+00 0.103D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 4.205 RED 1.064 PRED 0.102 NEXT 0.097 :INFO : DMIXM and Projections 0.505D-01 0.973D-01 :DIRP : |BROYD|= 0.199D-04 |PRATT|= 0.885D-04 ANGLE= 37.5 DEGREES :DIRB : |BROYD|= 0.656D-04 |PRATT|= 0.421D-03 ANGLE= 51.8 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168714 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485452 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430191 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.636930 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.933 0.000 0.000 366.933 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.933 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.933000000 partial forces ------- FeSe.scf0 -------- --------- :ITE285:285. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31474E+00 :EFG001: EFG = 0.47776 *10**21 V / m**2 V20 TOT/SRF= 0.41375 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23888 0.00000 0.00000 -0.23888 0.00000 0.00000 0.00000 -0.23888 0.00000 0.00000 -0.23888 0.00000 0.00000 0.00000 0.47776 0.00000 0.00000 0.47776 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.46294 *10**21 V / m**2 V20 TOT/SRF= -3.86502 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.23147 0.00000 0.00000 2.23147 0.00000 0.00000 0.00000 2.23147 0.00000 0.00000 2.23147 0.00000 0.00000 0.00000 -4.46294 0.00000 0.00000 -4.46294 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.164 0.000 0.000 1790.164 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482542E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482542E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457701E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457701E-03 :DEN : DENSITY INTEGRALS = -6223.861987 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65655 0.65092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42492 -0.65655 -0.76837 v5,v5c,v5x 0.17178 0.65092 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07541 0.75321 -0.67781 v5,v5c,v5x 0.07541 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694148 -3.5694148 -3.5609403 -3.5609403 -3.5575405 :EIG00006: -3.5556594 -3.1244871 -3.1244266 -3.1239786 -3.1239577 :EIG00011: -3.1234716 -3.1234716 -3.1234241 -3.1234241 -3.1227321 :EIG00016: -3.1226888 -0.6613588 -0.5701641 -0.0390455 0.0790702 :EIG00021: 0.0954810 0.0954810 0.1523651 0.1592862 0.1592862 :EIG00026: 0.2853445 0.2878150 0.3304811 0.3455335 0.3455335 :EIG00031: 0.3795292 0.4271595 0.5277917 0.5277917 0.5880441 :EIG00036: 0.7364047 0.7983344 0.8923251 0.8923251 0.9149915 :EIG00041: 1.2863318 1.3448232 1.3572631 1.3694745 1.3755247 :EIG00046: 1.3796499 1.3796499 1.4297681 1.4671710 1.4671710 :EIG00051: 1.5864047 1.5864047 1.6774366 1.7094288 1.8900085 :EIG00056: 1.9657589 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082633 0.146881 2.00000000 :BAN00023: 23 0.101102 0.159650 2.00000000 :BAN00024: 24 0.121877 0.179502 2.00000000 :BAN00025: 25 0.157479 0.241756 2.00000000 :BAN00026: 26 0.202921 0.289182 2.00000000 :BAN00027: 27 0.223831 0.300913 2.00000000 :BAN00028: 28 0.226029 0.330481 1.99937904 :BAN00029: 29 0.269979 0.359391 1.92615873 :BAN00030: 30 0.269979 0.359391 1.85896366 :BAN00031: 31 0.307352 0.454356 0.11878539 :BAN00032: 32 0.307618 0.455563 0.09671317 :BAN00033: 33 0.393869 0.527792 0.00000000 :BAN00034: 34 0.393869 0.527792 0.00000000 :BAN00035: 35 0.588044 0.851758 0.00000000 :BAN00036: 36 0.695184 0.862251 0.00000000 :BAN00037: 37 0.771441 0.970832 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42116 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050167 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4379 6.1842 0.0345 2.1280 4.3100 0.0000 1.3838 1.2374 1.2380 2.3251 0.0000 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: 0.0621 -0.6221 6.0473 -3.5327 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0515 0.3906 0.1032 6.1281 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.549440 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643094 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183110.0437 0.0108 0.7440 1.4391 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7294 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: 0.1027 0.0779 2.1686 0.0996 0.0618 0.2131 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.443871 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171300018 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5507142502 = 26.1916424028 sum_i Sigma_oo(i)*n(i)/2= 81.964654125 *n/2= 82.0558553167 :EORB -0.662243580062 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460373871 Ry :2S 001: 2S -59.384916000 Ry :2PP001: 2P* -51.087060399 Ry :2P 001: 2P -50.169643792 Ry :3S 001: 3S -6.055693654 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.240 0.000 0.000 -1423.240 :1S 002: 1S -918.028531173 Ry :2S 002: 2S -117.294194939 Ry :2PP002: 2P* -105.141794083 Ry :2P 002: 2P -102.072412039 Ry :3S 002: 3S -14.906925658 Ry :3PP002: 3P* -10.751623278 Ry :3P 002: 3P -10.320062304 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799633 0.000000 14883.076861 14888.876494 :RTO002: 2 54.279871 0.000000 39112.310214 39166.590086 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6134353 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0492343 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6426966 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168714 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485452 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430191 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006050 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002949 :DIS : CHARGE DISTANCE ( 0.0006050 for atom 1 spin 1) 0.0004500 :BIG check (qbig,qrms,qtot) 0.202D-03 0.337D-03 0.450D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77551 DISTAN 0.816D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.423D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.276D+01 :INFO : Block 2 0.661D+00 :INFO : Block 3 0.131D+01 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 262 :INFO : Reduction 0.9879 Expected 0.0973 Next 0.0277 All 0.9876 :INFO : Bounds 0.511D-01 0.200D+00 0.361D+01 0.511D-01 :DIRM : MEMORY 8/8 RESCALE 4.248 RED 0.988 PRED 0.097 NEXT 0.028 :INFO : DMIXM and Projections 0.511D-01 0.277D-01 :DIRP : |BROYD|= 0.500D-03 |PRATT|= 0.895D-04 ANGLE= 26.1 DEGREES :DIRB : |BROYD|= 0.112D-02 |PRATT|= 0.421D-03 ANGLE= 50.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169154 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485466 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429957 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.636928 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.924 0.000 0.000 366.924 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.924 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.924000000 partial forces ------- FeSe.scf0 -------- --------- :ITE286:286. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31475E+00 :EFG001: EFG = 0.47426 *10**21 V / m**2 V20 TOT/SRF= 0.41072 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23713 0.00000 0.00000 -0.23713 0.00000 0.00000 0.00000 -0.23713 0.00000 0.00000 -0.23713 0.00000 0.00000 0.00000 0.47426 0.00000 0.00000 0.47426 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.44937 *10**21 V / m**2 V20 TOT/SRF= -3.85327 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22468 0.00000 0.00000 2.22468 0.00000 0.00000 0.00000 2.22468 0.00000 0.00000 2.22468 0.00000 0.00000 0.00000 -4.44937 0.00000 0.00000 -4.44937 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.058 0.000 0.000 1790.058 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485065E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485065E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459256E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459256E-03 :DEN : DENSITY INTEGRALS = -6223.862882 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65652 0.65090 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42489 -0.65652 -0.76837 v5,v5c,v5x 0.17177 0.65090 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67781 v5,v5c,v5x 0.07541 0.75323 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693941 -3.5693941 -3.5609196 -3.5609196 -3.5575210 :EIG00006: -3.5556400 -3.1244955 -3.1244350 -3.1239867 -3.1239658 :EIG00011: -3.1234835 -3.1234835 -3.1234359 -3.1234359 -3.1227454 :EIG00016: -3.1227022 -0.6613649 -0.5701723 -0.0390438 0.0790811 :EIG00021: 0.0954879 0.0954879 0.1523845 0.1592863 0.1592863 :EIG00026: 0.2853572 0.2878235 0.3305022 0.3455472 0.3455472 :EIG00031: 0.3795481 0.4271525 0.5277933 0.5277933 0.5880408 :EIG00036: 0.7364094 0.7983371 0.8923285 0.8923285 0.9149901 :EIG00041: 1.2863267 1.3448172 1.3572583 1.3694721 1.3755244 :EIG00046: 1.3796558 1.3796558 1.4297673 1.4671636 1.4671636 :EIG00051: 1.5863976 1.5863976 1.6774228 1.7094307 1.8899972 :EIG00056: 1.9657626 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082639 0.146881 2.00000000 :BAN00023: 23 0.101108 0.159669 2.00000000 :BAN00024: 24 0.121883 0.179504 2.00000000 :BAN00025: 25 0.157479 0.241775 2.00000000 :BAN00026: 26 0.202936 0.289195 2.00000000 :BAN00027: 27 0.223846 0.300918 2.00000000 :BAN00028: 28 0.226044 0.330502 1.99934890 :BAN00029: 29 0.269996 0.359404 1.92617347 :BAN00030: 30 0.269996 0.359404 1.85895480 :BAN00031: 31 0.307370 0.454361 0.11880382 :BAN00032: 32 0.307635 0.455567 0.09672721 :BAN00033: 33 0.393883 0.527793 0.00000000 :BAN00034: 34 0.393883 0.527793 0.00000000 :BAN00035: 35 0.588041 0.851759 0.00000000 :BAN00036: 36 0.695183 0.862248 0.00000000 :BAN00037: 37 0.771440 0.970834 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83027 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42118 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050030 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4379 6.1841 0.0345 2.1280 4.3100 0.0000 1.3837 1.2374 1.2380 2.3250 0.0000 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: 0.0621 -0.6221 6.0473 -3.5327 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0515 0.3906 0.1032 6.1280 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.549677 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643182 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183210.0437 0.0108 0.7440 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7294 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: 0.1027 0.0779 2.1687 0.0996 0.0618 0.2131 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.445681 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171090204 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5507142502 = 26.1916424028 sum_i Sigma_oo(i)*n(i)/2= 81.964654125 *n/2= 82.0558553167 :EORB -0.662243580062 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460326465 Ry :2S 001: 2S -59.384881820 Ry :2PP001: 2P* -51.087024434 Ry :2P 001: 2P -50.169607988 Ry :3S 001: 3S -6.055672970 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.232 0.000 0.000 -1423.232 :1S 002: 1S -918.028527777 Ry :2S 002: 2S -117.294193213 Ry :2PP002: 2P* -105.141791780 Ry :2P 002: 2P -102.072409815 Ry :3S 002: 3S -14.906936384 Ry :3PP002: 3P* -10.751634001 Ry :3P 002: 3P -10.320073256 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799491 0.000000 14883.077017 14888.876508 :RTO002: 2 54.280016 0.000000 39112.309596 39166.589612 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6135339 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0490970 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6427846 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169154 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485466 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429957 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004998 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001925 :DIS : CHARGE DISTANCE ( 0.0004998 for atom 1 spin 1) 0.0003461 :BIG check (qbig,qrms,qtot) 0.167D-03 0.268D-03 0.346D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77553 DISTAN 0.554D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.336D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.281D+01 :INFO : Block 2 0.661D+00 :INFO : Block 3 0.131D+01 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 263 :INFO : Reduction 0.7390 Expected 0.0277 Next 0.0342 All 0.7897 :INFO : Bounds 0.648D-01 0.200D+00 0.292D+01 0.648D-01 :DIRM : MEMORY 8/8 RESCALE 4.327 RED 0.739 PRED 0.028 NEXT 0.034 :INFO : DMIXM and Projections 0.648D-01 0.342D-01 :DIRP : |BROYD|= 0.211D-04 |PRATT|= 0.784D-04 ANGLE= 37.2 DEGREES :DIRB : |BROYD|= 0.566D-04 |PRATT|= 0.421D-03 ANGLE= 44.8 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169138 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485469 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429962 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.636900 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.826 0.000 0.000 366.826 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.826 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.826000000 partial forces ------- FeSe.scf0 -------- --------- :ITE287:287. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31475E+00 :EFG001: EFG = 0.47409 *10**21 V / m**2 V20 TOT/SRF= 0.41057 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23705 0.00000 0.00000 -0.23705 0.00000 0.00000 0.00000 -0.23705 0.00000 0.00000 -0.23705 0.00000 0.00000 0.00000 0.47409 0.00000 0.00000 0.47409 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.44885 *10**21 V / m**2 V20 TOT/SRF= -3.85282 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22443 0.00000 0.00000 2.22443 0.00000 0.00000 0.00000 2.22443 0.00000 0.00000 2.22443 0.00000 0.00000 0.00000 -4.44885 0.00000 0.00000 -4.44885 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.068 0.000 0.000 1790.068 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485171E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485171E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459339E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459339E-03 :DEN : DENSITY INTEGRALS = -6223.863009 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65652 0.65090 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42489 -0.65652 -0.76837 v5,v5c,v5x 0.17177 0.65090 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67781 v5,v5c,v5x 0.07541 0.75323 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693926 -3.5693926 -3.5609180 -3.5609180 -3.5575195 :EIG00006: -3.5556385 -3.1244950 -3.1244345 -3.1239862 -3.1239653 :EIG00011: -3.1234831 -3.1234831 -3.1234356 -3.1234356 -3.1227451 :EIG00016: -3.1227019 -0.6613650 -0.5701723 -0.0390435 0.0790818 :EIG00021: 0.0954885 0.0954885 0.1523856 0.1592865 0.1592865 :EIG00026: 0.2853582 0.2878244 0.3305036 0.3455482 0.3455482 :EIG00031: 0.3795494 0.4271526 0.5277939 0.5277939 0.5880406 :EIG00036: 0.7364097 0.7983374 0.8923287 0.8923287 0.9149901 :EIG00041: 1.2863268 1.3448172 1.3572583 1.3694722 1.3755244 :EIG00046: 1.3796559 1.3796559 1.4297673 1.4671635 1.4671635 :EIG00051: 1.5863976 1.5863976 1.6774219 1.7094308 1.8899965 :EIG00056: 1.9657630 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082639 0.146882 2.00000000 :BAN00023: 23 0.101109 0.159670 2.00000000 :BAN00024: 24 0.121884 0.179504 2.00000000 :BAN00025: 25 0.157480 0.241776 2.00000000 :BAN00026: 26 0.202937 0.289196 2.00000000 :BAN00027: 27 0.223847 0.300919 2.00000000 :BAN00028: 28 0.226045 0.330504 1.99934443 :BAN00029: 29 0.269997 0.359405 1.92617176 :BAN00030: 30 0.269997 0.359405 1.85895011 :BAN00031: 31 0.307371 0.454362 0.11880117 :BAN00032: 32 0.307637 0.455568 0.09672543 :BAN00033: 33 0.393885 0.527794 0.00000000 :BAN00034: 34 0.393885 0.527794 0.00000000 :BAN00035: 35 0.588041 0.851760 0.00000000 :BAN00036: 36 0.695183 0.862248 0.00000000 :BAN00037: 37 0.771440 0.970834 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83027 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42118 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050023 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4379 6.1841 0.0345 2.1280 4.3100 0.0000 1.3837 1.2374 1.2380 2.3250 0.0000 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: 0.0621 -0.6221 6.0473 -3.5327 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0515 0.3906 0.1032 6.1280 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.549707 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643185 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183210.0437 0.0108 0.7440 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7294 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: 0.1027 0.0779 2.1687 0.0996 0.0618 0.2131 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.445730 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171048091 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5507142502 = 26.1916424028 sum_i Sigma_oo(i)*n(i)/2= 81.964654125 *n/2= 82.0558553167 :EORB -0.662243580062 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460323190 Ry :2S 001: 2S -59.384878962 Ry :2PP001: 2P* -51.087021504 Ry :2P 001: 2P -50.169605065 Ry :3S 001: 3S -6.055671367 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.240 0.000 0.000 -1423.240 :1S 002: 1S -918.028527068 Ry :2S 002: 2S -117.294192477 Ry :2PP002: 2P* -105.141791039 Ry :2P 002: 2P -102.072409075 Ry :3S 002: 3S -14.906935981 Ry :3PP002: 3P* -10.751633602 Ry :3P 002: 3P -10.320072865 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799490 0.000000 14883.076999 14888.876489 :RTO002: 2 54.280012 0.000000 39112.309568 39166.589580 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6135414 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0490902 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6427876 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169138 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485469 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429962 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004918 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001900 :DIS : CHARGE DISTANCE ( 0.0004918 for atom 1 spin 1) 0.0003409 :BIG check (qbig,qrms,qtot) 0.164D-03 0.264D-03 0.341D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77553 DISTAN 0.544D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.331D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.287D+01 :INFO : Block 2 0.660D+00 :INFO : Block 3 0.131D+01 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 264 :INFO : Reduction 0.9835 Expected 0.0342 Next 0.0217 All 0.9837 :INFO : Bounds 0.658D-01 0.200D+00 0.460D+01 0.658D-01 :DIRM : MEMORY 8/8 RESCALE 4.409 RED 0.984 PRED 0.034 NEXT 0.022 :INFO : DMIXM and Projections 0.658D-01 0.217D-01 :DIRP : |BROYD|= 0.128D-03 |PRATT|= 0.798D-04 ANGLE= 35.3 DEGREES :DIRB : |BROYD|= 0.371D-03 |PRATT|= 0.422D-03 ANGLE= 47.8 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168906 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485527 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430020 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.636897 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.828 0.000 0.000 366.828 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.828 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.828000000 partial forces ------- FeSe.scf0 -------- --------- :ITE288:288. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31475E+00 :EFG001: EFG = 0.47313 *10**21 V / m**2 V20 TOT/SRF= 0.40974 -0.05012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23656 0.00000 0.00000 -0.23656 0.00000 0.00000 0.00000 -0.23656 0.00000 0.00000 -0.23656 0.00000 0.00000 0.00000 0.47313 0.00000 0.00000 0.47313 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.44553 *10**21 V / m**2 V20 TOT/SRF= -3.84994 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22276 0.00000 0.00000 2.22276 0.00000 0.00000 0.00000 2.22276 0.00000 0.00000 2.22276 0.00000 0.00000 0.00000 -4.44553 0.00000 0.00000 -4.44553 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.100 0.000 0.000 1790.100 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485790E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485790E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459780E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459780E-03 :DEN : DENSITY INTEGRALS = -6223.863667 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65651 0.65090 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42488 -0.65651 -0.76837 v5,v5c,v5x 0.17177 0.65090 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67781 v5,v5c,v5x 0.07541 0.75323 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693834 -3.5693834 -3.5609089 -3.5609089 -3.5575098 :EIG00006: -3.5556287 -3.1244915 -3.1244310 -3.1239827 -3.1239618 :EIG00011: -3.1234804 -3.1234804 -3.1234328 -3.1234328 -3.1227427 :EIG00016: -3.1226995 -0.6613642 -0.5701716 -0.0390415 0.0790864 :EIG00021: 0.0954926 0.0954926 0.1523923 0.1592886 0.1592886 :EIG00026: 0.2853649 0.2878301 0.3305121 0.3455546 0.3455546 :EIG00031: 0.3795573 0.4271535 0.5277978 0.5277978 0.5880402 :EIG00036: 0.7364121 0.7983395 0.8923301 0.8923301 0.9149906 :EIG00041: 1.2863279 1.3448170 1.3572588 1.3694729 1.3755244 :EIG00046: 1.3796568 1.3796568 1.4297676 1.4671631 1.4671631 :EIG00051: 1.5863979 1.5863979 1.6774176 1.7094320 1.8899939 :EIG00056: 1.9657652 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082643 0.146884 2.00000000 :BAN00023: 23 0.101113 0.159677 2.00000000 :BAN00024: 24 0.121888 0.179507 2.00000000 :BAN00025: 25 0.157482 0.241783 2.00000000 :BAN00026: 26 0.202944 0.289203 2.00000000 :BAN00027: 27 0.223853 0.300923 2.00000000 :BAN00028: 28 0.226051 0.330512 1.99933611 :BAN00029: 29 0.270004 0.359411 1.92617693 :BAN00030: 30 0.270004 0.359411 1.85894987 :BAN00031: 31 0.307379 0.454366 0.11880667 :BAN00032: 32 0.307645 0.455572 0.09673041 :BAN00033: 33 0.393892 0.527798 0.00000000 :BAN00034: 34 0.393892 0.527798 0.00000000 :BAN00035: 35 0.588040 0.851761 0.00000000 :BAN00036: 36 0.695184 0.862248 0.00000000 :BAN00037: 37 0.771442 0.970836 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83028 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42119 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049982 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4379 6.1841 0.0345 2.1280 4.3100 0.0000 1.3837 1.2373 1.2380 2.3250 0.0000 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: 0.0621 -0.6221 6.0473 -3.5327 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0515 0.3906 0.1032 6.1279 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.550027 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643202 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183210.0437 0.0108 0.7440 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7294 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: 0.1027 0.0779 2.1687 0.0996 0.0618 0.2131 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.446075 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170763648 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5507142502 = 26.1916424028 sum_i Sigma_oo(i)*n(i)/2= 81.964654125 *n/2= 82.0558553167 :EORB -0.662243580062 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460313747 Ry :2S 001: 2S -59.384867420 Ry :2PP001: 2P* -51.087010171 Ry :2P 001: 2P -50.169593714 Ry :3S 001: 3S -6.055661615 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.265 0.000 0.000 -1423.265 :1S 002: 1S -918.028523620 Ry :2S 002: 2S -117.294188700 Ry :2PP002: 2P* -105.141787294 Ry :2P 002: 2P -102.072405326 Ry :3S 002: 3S -14.906932910 Ry :3PP002: 3P* -10.751630553 Ry :3P 002: 3P -10.320069842 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799480 0.000000 14883.076988 14888.876468 :RTO002: 2 54.279963 0.000000 39112.309469 39166.589432 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6135893 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0490492 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6428047 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168906 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485527 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430020 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004426 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001786 :DIS : CHARGE DISTANCE ( 0.0004426 for atom 1 spin 1) 0.0003106 :BIG check (qbig,qrms,qtot) 0.148D-03 0.239D-03 0.311D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77556 DISTAN 0.488D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.299D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.292D+01 :INFO : Block 2 0.660D+00 :INFO : Block 3 0.130D+01 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 265 :INFO : Reduction 0.9001 Expected 0.0217 Next 0.0518 All 0.9030 :INFO : Bounds 0.729D-01 0.200D+00 0.193D+01 0.729D-01 :DIRM : MEMORY 8/8 RESCALE 4.498 RED 0.900 PRED 0.022 NEXT 0.052 :INFO : DMIXM and Projections 0.729D-01 0.518D-01 :DIRP : |BROYD|= 0.215D-03 |PRATT|= 0.809D-04 ANGLE= 29.5 DEGREES :DIRB : |BROYD|= 0.599D-03 |PRATT|= 0.422D-03 ANGLE= 49.3 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168543 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485689 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430039 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.636889 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.835 0.000 0.000 366.835 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.835 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.835000000 partial forces ------- FeSe.scf0 -------- --------- :ITE289:289. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31475E+00 :EFG001: EFG = 0.47191 *10**21 V / m**2 V20 TOT/SRF= 0.40868 -0.05010 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23595 0.00000 0.00000 -0.23595 0.00000 0.00000 0.00000 -0.23595 0.00000 0.00000 -0.23595 0.00000 0.00000 0.00000 0.47191 0.00000 0.00000 0.47191 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.43947 *10**21 V / m**2 V20 TOT/SRF= -3.84469 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21973 0.00000 0.00000 2.21973 0.00000 0.00000 0.00000 2.21973 0.00000 0.00000 2.21973 0.00000 0.00000 0.00000 -4.43947 0.00000 0.00000 -4.43947 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.993 0.000 0.000 1789.993 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486803E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486803E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460306E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460306E-03 :DEN : DENSITY INTEGRALS = -6223.864436 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65649 0.65089 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42486 -0.65649 -0.76836 v5,v5c,v5x 0.17176 0.65089 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693647 -3.5693647 -3.5608901 -3.5608901 -3.5574903 :EIG00006: -3.5556092 -3.1244917 -3.1244312 -3.1239828 -3.1239619 :EIG00011: -3.1234817 -3.1234817 -3.1234341 -3.1234341 -3.1227445 :EIG00016: -3.1227013 -0.6613639 -0.5701717 -0.0390380 0.0790963 :EIG00021: 0.0955015 0.0955015 0.1524080 0.1592925 0.1592925 :EIG00026: 0.2853791 0.2878417 0.3305303 0.3455680 0.3455680 :EIG00031: 0.3795743 0.4271533 0.5278039 0.5278039 0.5880407 :EIG00036: 0.7364185 0.7983436 0.8923330 0.8923330 0.9149915 :EIG00041: 1.2863279 1.3448159 1.3572586 1.3694728 1.3755244 :EIG00046: 1.3796608 1.3796608 1.4297676 1.4671610 1.4671610 :EIG00051: 1.5863967 1.5863967 1.6774141 1.7094347 1.8899919 :EIG00056: 1.9657691 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082651 0.146888 2.00000000 :BAN00023: 23 0.101121 0.159693 2.00000000 :BAN00024: 24 0.121896 0.179513 2.00000000 :BAN00025: 25 0.157486 0.241798 2.00000000 :BAN00026: 26 0.202958 0.289218 2.00000000 :BAN00027: 27 0.223865 0.300932 2.00000000 :BAN00028: 28 0.226064 0.330530 1.99931457 :BAN00029: 29 0.270021 0.359423 1.92618591 :BAN00030: 30 0.270021 0.359423 1.85894227 :BAN00031: 31 0.307396 0.454374 0.11881733 :BAN00032: 32 0.307662 0.455580 0.09673992 :BAN00033: 33 0.393907 0.527804 0.00000000 :BAN00034: 34 0.393907 0.527804 0.00000000 :BAN00035: 35 0.588041 0.851764 0.00000000 :BAN00036: 36 0.695187 0.862249 0.00000000 :BAN00037: 37 0.771443 0.970840 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83030 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42120 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049885 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4379 6.1840 0.0345 2.1280 4.3100 0.0000 1.3837 1.2373 1.2380 2.3249 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0515 0.3906 0.1032 6.1279 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.550586 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643250 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183310.0437 0.0108 0.7440 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7294 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: 0.1027 0.0779 2.1688 0.0996 0.0618 0.2131 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.446869 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170321483 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5507142502 = 26.1916424028 sum_i Sigma_oo(i)*n(i)/2= 81.964654125 *n/2= 82.0558553167 :EORB -0.662243580062 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460304520 Ry :2S 001: 2S -59.384851323 Ry :2PP001: 2P* -51.086994943 Ry :2P 001: 2P -50.169578410 Ry :3S 001: 3S -6.055642136 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.222 0.000 0.000 -1423.222 :1S 002: 1S -918.028523708 Ry :2S 002: 2S -117.294188713 Ry :2PP002: 2P* -105.141787294 Ry :2P 002: 2P -102.072405328 Ry :3S 002: 3S -14.906933784 Ry :3PP002: 3P* -10.751631435 Ry :3P 002: 3P -10.320070744 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799415 0.000000 14883.077146 14888.876562 :RTO002: 2 54.279921 0.000000 39112.309405 39166.589326 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136869 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0489519 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6428532 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168543 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485689 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430039 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003440 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001358 :DIS : CHARGE DISTANCE ( 0.0003440 for atom 1 spin 1) 0.0002399 :BIG check (qbig,qrms,qtot) 0.115D-03 0.185D-03 0.240D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77558 DISTAN 0.376D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.239D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.297D+01 :INFO : Block 2 0.659D+00 :INFO : Block 3 0.131D+01 :INFO : Dynamic rescale 0.458D+01 :INFO : Number of Memory Steps 8 Skipping 266 :INFO : Reduction 0.7845 Expected 0.0518 Next 0.1388 All 0.7983 :INFO : Bounds 0.913D-01 0.200D+00 0.721D+00 0.913D-01 :DIRM : MEMORY 8/8 RESCALE 4.583 RED 0.784 PRED 0.052 NEXT 0.139 :INFO : DMIXM and Projections 0.913D-01 0.139D+00 :DIRP : |BROYD|= 0.906D-03 |PRATT|= 0.794D-04 ANGLE= 30.7 DEGREES :DIRB : |BROYD|= 0.255D-02 |PRATT|= 0.422D-03 ANGLE= 46.1 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167386 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486130 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430177 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.636868 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.771 0.000 0.000 366.771 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.771 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.771000000 partial forces ------- FeSe.scf0 -------- --------- :ITE290:290. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31476E+00 :EFG001: EFG = 0.46814 *10**21 V / m**2 V20 TOT/SRF= 0.40542 -0.05000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23407 0.00000 0.00000 -0.23407 0.00000 0.00000 0.00000 -0.23407 0.00000 0.00000 -0.23407 0.00000 0.00000 0.00000 0.46814 0.00000 0.00000 0.46814 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 Se VCOUL-ZERO = 0.12963E+00 :EFG002: EFG = -4.41556 *10**21 V / m**2 V20 TOT/SRF= -3.82399 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20778 0.00000 0.00000 2.20778 0.00000 0.00000 0.00000 2.20778 0.00000 0.00000 2.20778 0.00000 0.00000 0.00000 -4.41556 0.00000 0.00000 -4.41556 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.616 0.000 0.000 1789.616 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490948E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490948E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462476E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462476E-03 :DEN : DENSITY INTEGRALS = -6223.867640 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65643 0.65085 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42479 -0.65643 -0.76836 v5,v5c,v5x 0.17173 0.65085 -0.47912 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75323 -0.67782 v5,v5c,v5x 0.07540 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692973 -3.5692973 -3.5608223 -3.5608223 -3.5574253 :EIG00006: -3.5555441 -3.1244877 -3.1244272 -3.1239785 -3.1239576 :EIG00011: -3.1234826 -3.1234826 -3.1234350 -3.1234350 -3.1227475 :EIG00016: -3.1227043 -0.6613617 -0.5701706 -0.0390261 0.0791314 :EIG00021: 0.0955316 0.0955316 0.1524625 0.1593064 0.1593064 :EIG00026: 0.2854255 0.2878797 0.3305956 0.3456139 0.3456139 :EIG00031: 0.3796349 0.4271540 0.5278268 0.5278268 0.5880415 :EIG00036: 0.7364412 0.7983568 0.8923432 0.8923432 0.9149937 :EIG00041: 1.2863284 1.3448113 1.3572587 1.3694739 1.3755245 :EIG00046: 1.3796730 1.3796730 1.4297685 1.4671549 1.4671549 :EIG00051: 1.5863938 1.5863938 1.6773989 1.7094439 1.8899832 :EIG00056: 1.9657835 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082677 0.146902 2.00000000 :BAN00023: 23 0.101150 0.159747 2.00000000 :BAN00024: 24 0.121926 0.179533 2.00000000 :BAN00025: 25 0.157499 0.241853 2.00000000 :BAN00026: 26 0.203005 0.289266 2.00000000 :BAN00027: 27 0.223909 0.300962 2.00000000 :BAN00028: 28 0.226108 0.330596 1.99922644 :BAN00029: 29 0.270075 0.359467 1.92622178 :BAN00030: 30 0.270075 0.359467 1.85892412 :BAN00031: 31 0.307455 0.454402 0.11885534 :BAN00032: 32 0.307720 0.455608 0.09677233 :BAN00033: 33 0.393958 0.527827 0.00000000 :BAN00034: 34 0.393958 0.527827 0.00000000 :BAN00035: 35 0.588042 0.851774 0.00000000 :BAN00036: 36 0.695198 0.862251 0.00000000 :BAN00037: 37 0.771450 0.970853 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83035 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42125 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049557 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4379 6.1837 0.0345 2.1280 4.3100 0.0000 1.3837 1.2372 1.2380 2.3248 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0516 0.3906 0.1033 6.1275 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.551008 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643408 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183410.0437 0.0108 0.7441 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7294 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: 0.1027 0.0779 2.1689 0.0996 0.0618 0.2132 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.449798 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168701400 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5507142502 = 26.1916424028 sum_i Sigma_oo(i)*n(i)/2= 81.964654125 *n/2= 82.0558553167 :EORB -0.662243580062 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460253604 Ry :2S 001: 2S -59.384782090 Ry :2PP001: 2P* -51.086927865 Ry :2P 001: 2P -50.169511146 Ry :3S 001: 3S -6.055573282 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.061 0.000 0.000 -1423.061 :1S 002: 1S -918.028519815 Ry :2S 002: 2S -117.294184847 Ry :2PP002: 2P* -105.141783356 Ry :2P 002: 2P -102.072401400 Ry :3S 002: 3S -14.906932890 Ry :3PP002: 3P* -10.751630573 Ry :3P 002: 3P -10.320069954 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799236 0.000000 14883.077449 14888.876685 :RTO002: 2 54.279727 0.000000 39112.309093 39166.588820 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140279 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486239 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430107 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167386 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486130 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430177 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000156 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000123 :DIS : CHARGE DISTANCE ( 0.0000156 for atom 1 spin 1) 0.0000140 :BIG check (qbig,qrms,qtot) 0.520D-05 0.995D-05 0.140D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.116D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.257D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.277D+01 :INFO : Block 2 0.664D+00 :INFO : Block 3 0.129D+01 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 267 :INFO : Reduction 0.2307 Expected 0.1388 Next 0.8701 All 0.1187 :INFO : Bounds 0.183D+00 0.200D+00 0.115D+00 0.115D+00 :DIRM : MEMORY 8/8 RESCALE 4.251 RED 0.231 PRED 0.139 NEXT 0.870 :INFO : DMIXM and Projections 0.115D+00 0.870D+00 :DIRP : |BROYD|= 0.368D-04 |PRATT|= 0.286D-04 ANGLE= 69.9 DEGREES :DIRB : |BROYD|= 0.196D-03 |PRATT|= 0.629D-04 ANGLE= 45.1 DEGREES MSEC1 MIXING SCHEME WITH 0.115 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167334 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486147 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430186 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.636798 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.555 0.000 0.000 366.555 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.555 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.555000000 partial forces ------- FeSe.scf0 -------- --------- :ITE291:291. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31476E+00 :EFG001: EFG = 0.46881 *10**21 V / m**2 V20 TOT/SRF= 0.40600 -0.05000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23440 0.00000 0.00000 -0.23440 0.00000 0.00000 0.00000 -0.23440 0.00000 0.00000 -0.23440 0.00000 0.00000 0.00000 0.46881 0.00000 0.00000 0.46881 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 Se VCOUL-ZERO = 0.12963E+00 :EFG002: EFG = -4.41548 *10**21 V / m**2 V20 TOT/SRF= -3.82392 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20774 0.00000 0.00000 2.20774 0.00000 0.00000 0.00000 2.20774 0.00000 0.00000 2.20774 0.00000 0.00000 0.00000 -4.41548 0.00000 0.00000 -4.41548 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.561 0.000 0.000 1789.561 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490757E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490757E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462411E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462411E-03 :DEN : DENSITY INTEGRALS = -6223.867479 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65643 0.65085 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42479 -0.65643 -0.76836 v5,v5c,v5x 0.17173 0.65085 -0.47912 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75323 -0.67782 v5,v5c,v5x 0.07540 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692962 -3.5692962 -3.5608212 -3.5608212 -3.5574270 :EIG00006: -3.5555458 -3.1244890 -3.1244285 -3.1239798 -3.1239589 :EIG00011: -3.1234838 -3.1234838 -3.1234363 -3.1234363 -3.1227487 :EIG00016: -3.1227055 -0.6613611 -0.5701699 -0.0390259 0.0791323 :EIG00021: 0.0955317 0.0955317 0.1524634 0.1593068 0.1593068 :EIG00026: 0.2854246 0.2878789 0.3305971 0.3456137 0.3456137 :EIG00031: 0.3796360 0.4271546 0.5278269 0.5278269 0.5880422 :EIG00036: 0.7364424 0.7983564 0.8923434 0.8923434 0.9149933 :EIG00041: 1.2863284 1.3448116 1.3572590 1.3694740 1.3755248 :EIG00046: 1.3796732 1.3796732 1.4297685 1.4671553 1.4671553 :EIG00051: 1.5863943 1.5863943 1.6774013 1.7094441 1.8899852 :EIG00056: 1.9657837 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082677 0.146903 2.00000000 :BAN00023: 23 0.101151 0.159747 2.00000000 :BAN00024: 24 0.121926 0.179533 2.00000000 :BAN00025: 25 0.157500 0.241853 2.00000000 :BAN00026: 26 0.203004 0.289265 2.00000000 :BAN00027: 27 0.223910 0.300961 2.00000000 :BAN00028: 28 0.226108 0.330597 1.99922020 :BAN00029: 29 0.270075 0.359467 1.92622404 :BAN00030: 30 0.270075 0.359467 1.85892721 :BAN00031: 31 0.307454 0.454403 0.11885632 :BAN00032: 32 0.307720 0.455608 0.09677223 :BAN00033: 33 0.393958 0.527827 0.00000000 :BAN00034: 34 0.393958 0.527827 0.00000000 :BAN00035: 35 0.588042 0.851774 0.00000000 :BAN00036: 36 0.695198 0.862251 0.00000000 :BAN00037: 37 0.771450 0.970853 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83035 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049517 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3837 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3824 1.2362 1.2381 2.3269 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0515 0.3906 0.1033 6.1275 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.543465 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643469 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7294 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: 0.1027 0.0780 2.1690 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.490648 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168366465 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5348932255 = 26.1895170498 sum_i Sigma_oo(i)*n(i)/2= 81.9517205073 *n/2= 82.0056793623 :EORB -0.657193498104 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460257181 Ry :2S 001: 2S -59.384783765 Ry :2PP001: 2P* -51.086929794 Ry :2P 001: 2P -50.169513052 Ry :3S 001: 3S -6.055573127 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.020 0.000 0.000 -1423.020 :1S 002: 1S -918.028523998 Ry :2S 002: 2S -117.294188785 Ry :2PP002: 2P* -105.141787391 Ry :2P 002: 2P -102.072405422 Ry :3S 002: 3S -14.906934264 Ry :3PP002: 3P* -10.751631930 Ry :3P 002: 3P -10.320071255 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799174 0.000000 14883.077405 14888.876579 :RTO002: 2 54.280137 0.000000 39112.309195 39166.589332 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139861 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485837 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430717 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167334 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486147 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430186 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000891 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000495 :DIS : CHARGE DISTANCE ( 0.0000891 for atom 1 spin 1) 0.0000693 :BIG check (qbig,qrms,qtot) 0.297D-04 0.509D-04 0.693D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.639D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.296D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.274D+01 :INFO : Block 2 0.658D+00 :INFO : Block 3 0.134D+01 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 268 :INFO : Reduction 9.0375 Expected 0.8701 Next 0.0833 All 10.5799 :INFO : Bounds 0.575D-01 0.200D+00 0.120D+01 0.575D-01 :DIRM : MEMORY 8/8 RESCALE 4.231 RED 9.038 PRED 0.870 NEXT 0.083 :INFO : DMIXM and Projections 0.575D-01 0.833D-01 :DIRP : |BROYD|= 0.118D-04 |PRATT|= 0.785D-04 ANGLE= 67.0 DEGREES :DIRB : |BROYD|= 0.520D-04 |PRATT|= 0.333D-03 ANGLE= 73.1 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167339 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486141 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430190 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631398 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.541 0.000 0.000 366.541 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.541 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.541000000 partial forces ------- FeSe.scf0 -------- --------- :ITE292:292. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31476E+00 :EFG001: EFG = 0.46875 *10**21 V / m**2 V20 TOT/SRF= 0.40595 -0.05001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23437 0.00000 0.00000 -0.23437 0.00000 0.00000 0.00000 -0.23437 0.00000 0.00000 -0.23437 0.00000 0.00000 0.00000 0.46875 0.00000 0.00000 0.46875 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 Se VCOUL-ZERO = 0.12963E+00 :EFG002: EFG = -4.41557 *10**21 V / m**2 V20 TOT/SRF= -3.82399 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20778 0.00000 0.00000 2.20778 0.00000 0.00000 0.00000 2.20778 0.00000 0.00000 2.20778 0.00000 0.00000 0.00000 -4.41557 0.00000 0.00000 -4.41557 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.558 0.000 0.000 1789.558 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490846E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490846E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462384E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462384E-03 :DEN : DENSITY INTEGRALS = -6223.867572 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65643 0.65085 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42479 -0.65643 -0.76836 v5,v5c,v5x 0.17173 0.65085 -0.47912 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75323 -0.67782 v5,v5c,v5x 0.07540 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692959 -3.5692959 -3.5608209 -3.5608209 -3.5574259 :EIG00006: -3.5555447 -3.1244884 -3.1244279 -3.1239792 -3.1239583 :EIG00011: -3.1234832 -3.1234832 -3.1234357 -3.1234357 -3.1227481 :EIG00016: -3.1227049 -0.6613611 -0.5701698 -0.0390260 0.0791322 :EIG00021: 0.0955320 0.0955320 0.1524636 0.1593069 0.1593069 :EIG00026: 0.2854253 0.2878795 0.3305972 0.3456142 0.3456142 :EIG00031: 0.3796362 0.4271545 0.5278273 0.5278273 0.5880422 :EIG00036: 0.7364424 0.7983566 0.8923433 0.8923433 0.9149935 :EIG00041: 1.2863285 1.3448115 1.3572590 1.3694741 1.3755247 :EIG00046: 1.3796732 1.3796732 1.4297686 1.4671553 1.4671553 :EIG00051: 1.5863942 1.5863942 1.6774010 1.7094442 1.8899850 :EIG00056: 1.9657837 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082677 0.146903 2.00000000 :BAN00023: 23 0.101151 0.159748 2.00000000 :BAN00024: 24 0.121926 0.179534 2.00000000 :BAN00025: 25 0.157500 0.241854 2.00000000 :BAN00026: 26 0.203005 0.289265 2.00000000 :BAN00027: 27 0.223910 0.300962 2.00000000 :BAN00028: 28 0.226109 0.330597 1.99922161 :BAN00029: 29 0.270075 0.359467 1.92622360 :BAN00030: 30 0.270075 0.359467 1.85892605 :BAN00031: 31 0.307455 0.454403 0.11885622 :BAN00032: 32 0.307721 0.455608 0.09677252 :BAN00033: 33 0.393958 0.527827 0.00000000 :BAN00034: 34 0.393958 0.527827 0.00000000 :BAN00035: 35 0.588042 0.851774 0.00000000 :BAN00036: 36 0.695199 0.862251 0.00000000 :BAN00037: 37 0.771450 0.970853 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83035 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049514 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3837 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3824 1.2362 1.2381 2.3269 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0515 0.3906 0.1033 6.1275 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.543714 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643470 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7294 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: 0.1027 0.0780 2.1690 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.490673 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168340726 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5348932255 = 26.1895170498 sum_i Sigma_oo(i)*n(i)/2= 81.9517205073 *n/2= 82.0056793623 :EORB -0.657193498104 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460255697 Ry :2S 001: 2S -59.384782403 Ry :2PP001: 2P* -51.086928408 Ry :2P 001: 2P -50.169511669 Ry :3S 001: 3S -6.055572488 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.021 0.000 0.000 -1423.021 :1S 002: 1S -918.028522567 Ry :2S 002: 2S -117.294187524 Ry :2PP002: 2P* -105.141786095 Ry :2P 002: 2P -102.072404131 Ry :3S 002: 3S -14.906933615 Ry :3PP002: 3P* -10.751631285 Ry :3P 002: 3P -10.320070623 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799175 0.000000 14883.077420 14888.876595 :RTO002: 2 54.280132 0.000000 39112.309180 39166.589312 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139897 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485810 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430727 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167339 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486141 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430190 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000857 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000506 :DIS : CHARGE DISTANCE ( 0.0000857 for atom 1 spin 1) 0.0000681 :BIG check (qbig,qrms,qtot) 0.286D-04 0.497D-04 0.681D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.637D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.295D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.271D+01 :INFO : Block 2 0.653D+00 :INFO : Block 3 0.139D+01 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 269 :INFO : Reduction 0.9962 Expected 0.0833 Next 0.0588 All 0.9960 :INFO : Bounds 0.577D-01 0.200D+00 0.170D+01 0.577D-01 :DIRM : MEMORY 8/8 RESCALE 4.204 RED 0.996 PRED 0.083 NEXT 0.059 :INFO : DMIXM and Projections 0.577D-01 0.588D-01 :DIRP : |BROYD|= 0.849D-04 |PRATT|= 0.780D-04 ANGLE= 124.8 DEGREES :DIRB : |BROYD|= 0.331D-03 |PRATT|= 0.333D-03 ANGLE= 128.9 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167266 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486202 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430166 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631398 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.537 0.000 0.000 366.537 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.537 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.537000000 partial forces ------- FeSe.scf0 -------- --------- :ITE293:293. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31476E+00 :EFG001: EFG = 0.46847 *10**21 V / m**2 V20 TOT/SRF= 0.40571 -0.04999 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23424 0.00000 0.00000 -0.23424 0.00000 0.00000 0.00000 -0.23424 0.00000 0.00000 -0.23424 0.00000 0.00000 0.00000 0.46847 0.00000 0.00000 0.46847 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 Se VCOUL-ZERO = 0.12963E+00 :EFG002: EFG = -4.41464 *10**21 V / m**2 V20 TOT/SRF= -3.82319 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20732 0.00000 0.00000 2.20732 0.00000 0.00000 0.00000 2.20732 0.00000 0.00000 2.20732 0.00000 0.00000 0.00000 -4.41464 0.00000 0.00000 -4.41464 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.609 0.000 0.000 1789.609 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490413E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490413E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462662E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462662E-03 :DEN : DENSITY INTEGRALS = -6223.867249 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65643 0.65085 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42479 -0.65643 -0.76836 v5,v5c,v5x 0.17173 0.65085 -0.47912 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75323 -0.67782 v5,v5c,v5x 0.07540 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692958 -3.5692958 -3.5608208 -3.5608208 -3.5574287 :EIG00006: -3.5555475 -3.1244910 -3.1244305 -3.1239819 -3.1239610 :EIG00011: -3.1234861 -3.1234861 -3.1234386 -3.1234386 -3.1227511 :EIG00016: -3.1227079 -0.6613615 -0.5701704 -0.0390253 0.0791334 :EIG00021: 0.0955313 0.0955313 0.1524643 0.1593064 0.1593064 :EIG00026: 0.2854236 0.2878782 0.3305983 0.3456132 0.3456132 :EIG00031: 0.3796366 0.4271548 0.5278262 0.5278262 0.5880420 :EIG00036: 0.7364425 0.7983564 0.8923441 0.8923441 0.9149926 :EIG00041: 1.2863286 1.3448123 1.3572591 1.3694735 1.3755252 :EIG00046: 1.3796737 1.3796737 1.4297679 1.4671550 1.4671550 :EIG00051: 1.5863943 1.5863943 1.6774010 1.7094438 1.8899850 :EIG00056: 1.9657838 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082677 0.146903 2.00000000 :BAN00023: 23 0.101151 0.159748 2.00000000 :BAN00024: 24 0.121926 0.179533 2.00000000 :BAN00025: 25 0.157499 0.241854 2.00000000 :BAN00026: 26 0.203004 0.289264 2.00000000 :BAN00027: 27 0.223910 0.300960 2.00000000 :BAN00028: 28 0.226108 0.330598 1.99921374 :BAN00029: 29 0.270074 0.359466 1.92622613 :BAN00030: 30 0.270074 0.359466 1.85893042 :BAN00031: 31 0.307454 0.454402 0.11885758 :BAN00032: 32 0.307719 0.455608 0.09677213 :BAN00033: 33 0.393957 0.527826 0.00000000 :BAN00034: 34 0.393957 0.527826 0.00000000 :BAN00035: 35 0.588042 0.851774 0.00000000 :BAN00036: 36 0.695198 0.862251 0.00000000 :BAN00037: 37 0.771451 0.970854 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83035 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049517 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3837 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3824 1.2362 1.2381 2.3269 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0515 0.3906 0.1033 6.1275 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.542868 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643471 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.490592 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168415477 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5348932255 = 26.1895170498 sum_i Sigma_oo(i)*n(i)/2= 81.9517205073 *n/2= 82.0056793623 :EORB -0.657193498104 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460260313 Ry :2S 001: 2S -59.384786731 Ry :2PP001: 2P* -51.086932807 Ry :2P 001: 2P -50.169516059 Ry :3S 001: 3S -6.055573550 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.040 0.000 0.000 -1423.040 :1S 002: 1S -918.028528803 Ry :2S 002: 2S -117.294192704 Ry :2PP002: 2P* -105.141791463 Ry :2P 002: 2P -102.072409473 Ry :3S 002: 3S -14.906936543 Ry :3PP002: 3P* -10.751634202 Ry :3P 002: 3P -10.320073495 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799165 0.000000 14883.077334 14888.876500 :RTO002: 2 54.280162 0.000000 39112.309198 39166.589360 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139829 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485833 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430737 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167266 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486202 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430166 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001010 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000518 :DIS : CHARGE DISTANCE ( 0.0001010 for atom 1 spin 1) 0.0000764 :BIG check (qbig,qrms,qtot) 0.337D-04 0.567D-04 0.764D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77569 DISTAN 0.662D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.307D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.268D+01 :INFO : Block 2 0.648D+00 :INFO : Block 3 0.144D+01 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 270 :INFO : Reduction 1.0409 Expected 0.0588 Next 0.0547 All 1.0423 :INFO : Bounds 0.554D-01 0.200D+00 0.183D+01 0.554D-01 :DIRM : MEMORY 8/8 RESCALE 4.179 RED 1.041 PRED 0.059 NEXT 0.055 :INFO : DMIXM and Projections 0.554D-01 0.547D-01 :DIRP : |BROYD|= 0.590D-04 |PRATT|= 0.774D-04 ANGLE= 125.5 DEGREES :DIRB : |BROYD|= 0.213D-03 |PRATT|= 0.332D-03 ANGLE= 161.2 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167234 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486232 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430151 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631399 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.569 0.000 0.000 366.569 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.569 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.569000000 partial forces ------- FeSe.scf0 -------- --------- :ITE294:294. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31476E+00 :EFG001: EFG = 0.46796 *10**21 V / m**2 V20 TOT/SRF= 0.40527 -0.04999 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23398 0.00000 0.00000 -0.23398 0.00000 0.00000 0.00000 -0.23398 0.00000 0.00000 -0.23398 0.00000 0.00000 0.00000 0.46796 0.00000 0.00000 0.46796 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 Se VCOUL-ZERO = 0.12963E+00 :EFG002: EFG = -4.41442 *10**21 V / m**2 V20 TOT/SRF= -3.82300 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20721 0.00000 0.00000 2.20721 0.00000 0.00000 0.00000 2.20721 0.00000 0.00000 2.20721 0.00000 0.00000 0.00000 -4.41442 0.00000 0.00000 -4.41442 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.663 0.000 0.000 1789.663 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490202E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490202E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462827E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462827E-03 :DEN : DENSITY INTEGRALS = -6223.867214 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65642 0.65085 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42479 -0.65642 -0.76836 v5,v5c,v5x 0.17173 0.65085 -0.47912 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75323 -0.67782 v5,v5c,v5x 0.07540 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692958 -3.5692958 -3.5608208 -3.5608208 -3.5574285 :EIG00006: -3.5555473 -3.1244915 -3.1244309 -3.1239823 -3.1239614 :EIG00011: -3.1234866 -3.1234866 -3.1234391 -3.1234391 -3.1227517 :EIG00016: -3.1227085 -0.6613618 -0.5701709 -0.0390249 0.0791337 :EIG00021: 0.0955311 0.0955311 0.1524646 0.1593061 0.1593061 :EIG00026: 0.2854238 0.2878784 0.3305985 0.3456131 0.3456131 :EIG00031: 0.3796368 0.4271548 0.5278259 0.5278259 0.5880417 :EIG00036: 0.7364421 0.7983567 0.8923444 0.8923444 0.9149924 :EIG00041: 1.2863288 1.3448128 1.3572590 1.3694733 1.3755254 :EIG00046: 1.3796739 1.3796739 1.4297676 1.4671547 1.4671547 :EIG00051: 1.5863943 1.5863943 1.6773998 1.7094436 1.8899841 :EIG00056: 1.9657839 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082676 0.146903 2.00000000 :BAN00023: 23 0.101152 0.159748 2.00000000 :BAN00024: 24 0.121926 0.179533 2.00000000 :BAN00025: 25 0.157499 0.241854 2.00000000 :BAN00026: 26 0.203005 0.289264 2.00000000 :BAN00027: 27 0.223911 0.300961 2.00000000 :BAN00028: 28 0.226108 0.330599 1.99921272 :BAN00029: 29 0.270075 0.359466 1.92622638 :BAN00030: 30 0.270075 0.359466 1.85893076 :BAN00031: 31 0.307454 0.454402 0.11885793 :BAN00032: 32 0.307719 0.455608 0.09677222 :BAN00033: 33 0.393958 0.527826 0.00000000 :BAN00034: 34 0.393958 0.527826 0.00000000 :BAN00035: 35 0.588042 0.851774 0.00000000 :BAN00036: 36 0.695197 0.862251 0.00000000 :BAN00037: 37 0.771451 0.970854 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83035 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049514 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3837 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3824 1.2362 1.2381 2.3269 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0515 0.3906 0.1033 6.1275 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.542893 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643473 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.490560 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999998 :SUM : SUM OF EIGENVALUES = -103.168426189 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5348932255 = 26.1895170498 sum_i Sigma_oo(i)*n(i)/2= 81.9517205073 *n/2= 82.0056793623 :EORB -0.657193498104 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460260029 Ry :2S 001: 2S -59.384787253 Ry :2PP001: 2P* -51.086933233 Ry :2P 001: 2P -50.169516493 Ry :3S 001: 3S -6.055573562 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.069 0.000 0.000 -1423.069 :1S 002: 1S -918.028529633 Ry :2S 002: 2S -117.294193066 Ry :2PP002: 2P* -105.141791879 Ry :2P 002: 2P -102.072409881 Ry :3S 002: 3S -14.906937063 Ry :3PP002: 3P* -10.751634727 Ry :3P 002: 3P -10.320074027 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799158 0.000000 14883.077295 14888.876453 :RTO002: 2 54.280178 0.000000 39112.309153 39166.589331 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139819 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485806 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430760 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167234 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486232 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430151 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001073 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000553 :DIS : CHARGE DISTANCE ( 0.0001073 for atom 1 spin 1) 0.0000813 :BIG check (qbig,qrms,qtot) 0.358D-04 0.604D-04 0.813D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77569 DISTAN 0.679D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.318D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.265D+01 :INFO : Block 2 0.643D+00 :INFO : Block 3 0.151D+01 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 271 :INFO : Reduction 1.0309 Expected 0.0547 Next 0.0536 All 1.0349 :INFO : Bounds 0.535D-01 0.200D+00 0.187D+01 0.535D-01 :DIRM : MEMORY 8/8 RESCALE 4.157 RED 1.031 PRED 0.055 NEXT 0.054 :INFO : DMIXM and Projections 0.535D-01 0.536D-01 :DIRP : |BROYD|= 0.149D-04 |PRATT|= 0.763D-04 ANGLE= 82.8 DEGREES :DIRB : |BROYD|= 0.391D-04 |PRATT|= 0.332D-03 ANGLE= 42.4 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167277 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486221 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430141 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631399 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.594 0.000 0.000 366.594 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.594 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.594000000 partial forces ------- FeSe.scf0 -------- --------- :ITE295:295. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31476E+00 :EFG001: EFG = 0.46791 *10**21 V / m**2 V20 TOT/SRF= 0.40523 -0.04999 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23396 0.00000 0.00000 -0.23396 0.00000 0.00000 0.00000 -0.23396 0.00000 0.00000 -0.23396 0.00000 0.00000 0.00000 0.46791 0.00000 0.00000 0.46791 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 Se VCOUL-ZERO = 0.12963E+00 :EFG002: EFG = -4.41425 *10**21 V / m**2 V20 TOT/SRF= -3.82286 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20713 0.00000 0.00000 2.20713 0.00000 0.00000 0.00000 2.20713 0.00000 0.00000 2.20713 0.00000 0.00000 0.00000 -4.41425 0.00000 0.00000 -4.41425 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.663 0.000 0.000 1789.663 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490287E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490287E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462845E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462845E-03 :DEN : DENSITY INTEGRALS = -6223.867209 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65642 0.65085 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42479 -0.65642 -0.76836 v5,v5c,v5x 0.17173 0.65085 -0.47912 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75323 -0.67782 v5,v5c,v5x 0.07540 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692961 -3.5692961 -3.5608211 -3.5608211 -3.5574288 :EIG00006: -3.5555476 -3.1244918 -3.1244313 -3.1239826 -3.1239617 :EIG00011: -3.1234870 -3.1234870 -3.1234395 -3.1234395 -3.1227521 :EIG00016: -3.1227089 -0.6613621 -0.5701712 -0.0390251 0.0791335 :EIG00021: 0.0955309 0.0955309 0.1524644 0.1593059 0.1593059 :EIG00026: 0.2854235 0.2878781 0.3305983 0.3456129 0.3456129 :EIG00031: 0.3796365 0.4271545 0.5278256 0.5278256 0.5880415 :EIG00036: 0.7364419 0.7983565 0.8923443 0.8923443 0.9149924 :EIG00041: 1.2863285 1.3448125 1.3572588 1.3694732 1.3755254 :EIG00046: 1.3796739 1.3796739 1.4297676 1.4671545 1.4671545 :EIG00051: 1.5863940 1.5863940 1.6773995 1.7094435 1.8899838 :EIG00056: 1.9657838 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082676 0.146902 2.00000000 :BAN00023: 23 0.101151 0.159748 2.00000000 :BAN00024: 24 0.121925 0.179533 2.00000000 :BAN00025: 25 0.157499 0.241854 2.00000000 :BAN00026: 26 0.203004 0.289264 2.00000000 :BAN00027: 27 0.223910 0.300960 2.00000000 :BAN00028: 28 0.226108 0.330598 1.99921305 :BAN00029: 29 0.270075 0.359466 1.92622627 :BAN00030: 30 0.270075 0.359466 1.85893054 :BAN00031: 31 0.307454 0.454402 0.11885793 :BAN00032: 32 0.307719 0.455608 0.09677221 :BAN00033: 33 0.393957 0.527826 0.00000000 :BAN00034: 34 0.393957 0.527826 0.00000000 :BAN00035: 35 0.588042 0.851774 0.00000000 :BAN00036: 36 0.695197 0.862251 0.00000000 :BAN00037: 37 0.771451 0.970854 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83035 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049514 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3837 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3824 1.2362 1.2381 2.3269 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0515 0.3906 0.1033 6.1275 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.542906 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643474 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.490586 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168441829 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5348932255 = 26.1895170498 sum_i Sigma_oo(i)*n(i)/2= 81.9517205073 *n/2= 82.0056793623 :EORB -0.657193498104 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460258729 Ry :2S 001: 2S -59.384786777 Ry :2PP001: 2P* -51.086932648 Ry :2P 001: 2P -50.169515918 Ry :3S 001: 3S -6.055573827 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.071 0.000 0.000 -1423.071 :1S 002: 1S -918.028529353 Ry :2S 002: 2S -117.294192913 Ry :2PP002: 2P* -105.141791695 Ry :2P 002: 2P -102.072409702 Ry :3S 002: 3S -14.906937415 Ry :3PP002: 3P* -10.751635078 Ry :3P 002: 3P -10.320074387 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799157 0.000000 14883.077299 14888.876456 :RTO002: 2 54.280186 0.000000 39112.309135 39166.589321 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139810 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485812 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430768 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167277 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486221 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430141 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001072 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000570 :DIS : CHARGE DISTANCE ( 0.0001072 for atom 1 spin 1) 0.0000821 :BIG check (qbig,qrms,qtot) 0.357D-04 0.607D-04 0.821D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77569 DISTAN 0.679D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.317D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.260D+01 :INFO : Block 2 0.639D+00 :INFO : Block 3 0.157D+01 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 272 :INFO : Reduction 0.9972 Expected 0.0536 Next 0.0518 All 0.9956 :INFO : Bounds 0.537D-01 0.200D+00 0.193D+01 0.537D-01 :DIRM : MEMORY 8/8 RESCALE 4.105 RED 0.997 PRED 0.054 NEXT 0.052 :INFO : DMIXM and Projections 0.537D-01 0.518D-01 :DIRP : |BROYD|= 0.284D-04 |PRATT|= 0.756D-04 ANGLE= 85.0 DEGREES :DIRB : |BROYD|= 0.610D-04 |PRATT|= 0.332D-03 ANGLE= 115.6 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167192 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486240 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430164 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631398 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.592 0.000 0.000 366.592 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.592 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.592000000 partial forces ------- FeSe.scf0 -------- --------- :ITE296:296. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31476E+00 :EFG001: EFG = 0.46815 *10**21 V / m**2 V20 TOT/SRF= 0.40543 -0.04999 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23408 0.00000 0.00000 -0.23408 0.00000 0.00000 0.00000 -0.23408 0.00000 0.00000 -0.23408 0.00000 0.00000 0.00000 0.46815 0.00000 0.00000 0.46815 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 Se VCOUL-ZERO = 0.12963E+00 :EFG002: EFG = -4.41466 *10**21 V / m**2 V20 TOT/SRF= -3.82321 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20733 0.00000 0.00000 2.20733 0.00000 0.00000 0.00000 2.20733 0.00000 0.00000 2.20733 0.00000 0.00000 0.00000 -4.41466 0.00000 0.00000 -4.41466 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.648 0.000 0.000 1789.648 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490119E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490119E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462770E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462770E-03 :DEN : DENSITY INTEGRALS = -6223.867211 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65642 0.65085 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42479 -0.65642 -0.76836 v5,v5c,v5x 0.17173 0.65085 -0.47912 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75323 -0.67782 v5,v5c,v5x 0.07540 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692955 -3.5692955 -3.5608206 -3.5608206 -3.5574285 :EIG00006: -3.5555473 -3.1244911 -3.1244306 -3.1239820 -3.1239611 :EIG00011: -3.1234862 -3.1234862 -3.1234387 -3.1234387 -3.1227512 :EIG00016: -3.1227080 -0.6613614 -0.5701704 -0.0390247 0.0791339 :EIG00021: 0.0955313 0.0955313 0.1524647 0.1593064 0.1593064 :EIG00026: 0.2854239 0.2878786 0.3305988 0.3456132 0.3456132 :EIG00031: 0.3796370 0.4271552 0.5278262 0.5278262 0.5880420 :EIG00036: 0.7364424 0.7983568 0.8923445 0.8923445 0.9149925 :EIG00041: 1.2863290 1.3448130 1.3572593 1.3694734 1.3755255 :EIG00046: 1.3796739 1.3796739 1.4297677 1.4671550 1.4671550 :EIG00051: 1.5863946 1.5863946 1.6774005 1.7094437 1.8899847 :EIG00056: 1.9657840 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082677 0.146903 2.00000000 :BAN00023: 23 0.101152 0.159749 2.00000000 :BAN00024: 24 0.121926 0.179533 2.00000000 :BAN00025: 25 0.157499 0.241854 2.00000000 :BAN00026: 26 0.203005 0.289264 2.00000000 :BAN00027: 27 0.223911 0.300961 2.00000000 :BAN00028: 28 0.226108 0.330599 1.99921222 :BAN00029: 29 0.270075 0.359466 1.92622655 :BAN00030: 30 0.270075 0.359466 1.85893115 :BAN00031: 31 0.307454 0.454403 0.11885791 :BAN00032: 32 0.307719 0.455608 0.09677217 :BAN00033: 33 0.393958 0.527826 0.00000000 :BAN00034: 34 0.393958 0.527826 0.00000000 :BAN00035: 35 0.588042 0.851774 0.00000000 :BAN00036: 36 0.695198 0.862251 0.00000000 :BAN00037: 37 0.771451 0.970854 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83035 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049515 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3837 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3824 1.2362 1.2381 2.3269 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0515 0.3906 0.1033 6.1275 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.542809 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643472 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.490524 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168408498 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5348932255 = 26.1895170498 sum_i Sigma_oo(i)*n(i)/2= 81.9517205073 *n/2= 82.0056793623 :EORB -0.657193498104 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460261882 Ry :2S 001: 2S -59.384787949 Ry :2PP001: 2P* -51.086934081 Ry :2P 001: 2P -50.169517328 Ry :3S 001: 3S -6.055573354 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.058 0.000 0.000 -1423.058 :1S 002: 1S -918.028530029 Ry :2S 002: 2S -117.294193397 Ry :2PP002: 2P* -105.141792239 Ry :2P 002: 2P -102.072410237 Ry :3S 002: 3S -14.906936672 Ry :3PP002: 3P* -10.751634335 Ry :3P 002: 3P -10.320073621 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799161 0.000000 14883.077299 14888.876460 :RTO002: 2 54.280167 0.000000 39112.309187 39166.589353 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139835 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485822 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430746 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167192 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486240 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430164 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001068 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000527 :DIS : CHARGE DISTANCE ( 0.0001068 for atom 1 spin 1) 0.0000797 :BIG check (qbig,qrms,qtot) 0.356D-04 0.596D-04 0.797D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77569 DISTAN 0.677D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.318D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.256D+01 :INFO : Block 2 0.636D+00 :INFO : Block 3 0.164D+01 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 273 :INFO : Reduction 1.0009 Expected 0.0518 Next 0.0512 All 1.0043 :INFO : Bounds 0.535D-01 0.200D+00 0.195D+01 0.535D-01 :DIRM : MEMORY 8/8 RESCALE 4.056 RED 1.001 PRED 0.052 NEXT 0.051 :INFO : DMIXM and Projections 0.535D-01 0.512D-01 :DIRP : |BROYD|= 0.624D-05 |PRATT|= 0.742D-04 ANGLE= 144.3 DEGREES :DIRB : |BROYD|= 0.278D-04 |PRATT|= 0.332D-03 ANGLE= 155.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167177 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486245 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430166 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631398 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.590 0.000 0.000 366.590 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.590 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.590000000 partial forces ------- FeSe.scf0 -------- --------- :ITE297:297. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31476E+00 :EFG001: EFG = 0.46815 *10**21 V / m**2 V20 TOT/SRF= 0.40543 -0.04999 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23408 0.00000 0.00000 -0.23408 0.00000 0.00000 0.00000 -0.23408 0.00000 0.00000 -0.23408 0.00000 0.00000 0.00000 0.46815 0.00000 0.00000 0.46815 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 Se VCOUL-ZERO = 0.12963E+00 :EFG002: EFG = -4.41450 *10**21 V / m**2 V20 TOT/SRF= -3.82307 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20725 0.00000 0.00000 2.20725 0.00000 0.00000 0.00000 2.20725 0.00000 0.00000 2.20725 0.00000 0.00000 0.00000 -4.41450 0.00000 0.00000 -4.41450 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.630 0.000 0.000 1789.630 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490105E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490105E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462761E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462761E-03 :DEN : DENSITY INTEGRALS = -6223.867262 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65642 0.65085 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42478 -0.65642 -0.76836 v5,v5c,v5x 0.17173 0.65085 -0.47912 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75323 -0.67782 v5,v5c,v5x 0.07540 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692947 -3.5692947 -3.5608198 -3.5608198 -3.5574276 :EIG00006: -3.5555465 -3.1244909 -3.1244304 -3.1239818 -3.1239609 :EIG00011: -3.1234860 -3.1234860 -3.1234385 -3.1234385 -3.1227511 :EIG00016: -3.1227078 -0.6613613 -0.5701703 -0.0390246 0.0791343 :EIG00021: 0.0955318 0.0955318 0.1524654 0.1593067 0.1593067 :EIG00026: 0.2854246 0.2878791 0.3305996 0.3456138 0.3456138 :EIG00031: 0.3796378 0.4271552 0.5278265 0.5278265 0.5880421 :EIG00036: 0.7364427 0.7983570 0.8923446 0.8923446 0.9149926 :EIG00041: 1.2863290 1.3448130 1.3572594 1.3694735 1.3755255 :EIG00046: 1.3796742 1.3796742 1.4297678 1.4671550 1.4671550 :EIG00051: 1.5863945 1.5863945 1.6774006 1.7094439 1.8899848 :EIG00056: 1.9657842 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082677 0.146903 2.00000000 :BAN00023: 23 0.101152 0.159749 2.00000000 :BAN00024: 24 0.121926 0.179533 2.00000000 :BAN00025: 25 0.157500 0.241855 2.00000000 :BAN00026: 26 0.203005 0.289265 2.00000000 :BAN00027: 27 0.223911 0.300961 2.00000000 :BAN00028: 28 0.226109 0.330600 1.99921132 :BAN00029: 29 0.270076 0.359467 1.92622692 :BAN00030: 30 0.270076 0.359467 1.85893078 :BAN00031: 31 0.307455 0.454403 0.11885839 :BAN00032: 32 0.307720 0.455609 0.09677259 :BAN00033: 33 0.393959 0.527827 0.00000000 :BAN00034: 34 0.393959 0.527827 0.00000000 :BAN00035: 35 0.588042 0.851774 0.00000000 :BAN00036: 36 0.695198 0.862251 0.00000000 :BAN00037: 37 0.771451 0.970854 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83035 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049512 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3837 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3824 1.2362 1.2381 2.3269 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0515 0.3906 0.1033 6.1275 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.542832 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643474 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.490544 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168383579 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5348932255 = 26.1895170498 sum_i Sigma_oo(i)*n(i)/2= 81.9517205073 *n/2= 82.0056793623 :EORB -0.657193498104 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460261398 Ry :2S 001: 2S -59.384787185 Ry :2PP001: 2P* -51.086933351 Ry :2P 001: 2P -50.169516595 Ry :3S 001: 3S -6.055572523 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.047 0.000 0.000 -1423.047 :1S 002: 1S -918.028529627 Ry :2S 002: 2S -117.294193061 Ry :2PP002: 2P* -105.141791892 Ry :2P 002: 2P -102.072409891 Ry :3S 002: 3S -14.906936472 Ry :3PP002: 3P* -10.751634136 Ry :3P 002: 3P -10.320073425 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799159 0.000000 14883.077313 14888.876472 :RTO002: 2 54.280162 0.000000 39112.309183 39166.589345 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139877 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485783 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430764 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167177 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486245 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430166 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001057 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000542 :DIS : CHARGE DISTANCE ( 0.0001057 for atom 1 spin 1) 0.0000799 :BIG check (qbig,qrms,qtot) 0.352D-04 0.594D-04 0.799D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77569 DISTAN 0.680D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.319D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.252D+01 :INFO : Block 2 0.632D+00 :INFO : Block 3 0.172D+01 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 274 :INFO : Reduction 1.0039 Expected 0.0512 Next 0.0356 All 1.0036 :INFO : Bounds 0.533D-01 0.200D+00 0.281D+01 0.533D-01 :DIRM : MEMORY 8/8 RESCALE 4.008 RED 1.004 PRED 0.051 NEXT 0.036 :INFO : DMIXM and Projections 0.533D-01 0.356D-01 :DIRP : |BROYD|= 0.133D-03 |PRATT|= 0.734D-04 ANGLE= 134.3 DEGREES :DIRB : |BROYD|= 0.494D-03 |PRATT|= 0.332D-03 ANGLE= 162.9 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167285 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486260 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430097 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631397 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.583 0.000 0.000 366.583 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.583 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.583000000 partial forces ------- FeSe.scf0 -------- --------- :ITE298:298. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31477E+00 :EFG001: EFG = 0.46904 *10**21 V / m**2 V20 TOT/SRF= 0.40620 -0.04998 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23452 0.00000 0.00000 -0.23452 0.00000 0.00000 0.00000 -0.23452 0.00000 0.00000 -0.23452 0.00000 0.00000 0.00000 0.46904 0.00000 0.00000 0.46904 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 Se VCOUL-ZERO = 0.12963E+00 :EFG002: EFG = -4.41214 *10**21 V / m**2 V20 TOT/SRF= -3.82102 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20607 0.00000 0.00000 2.20607 0.00000 0.00000 0.00000 2.20607 0.00000 0.00000 2.20607 0.00000 0.00000 0.00000 -4.41214 0.00000 0.00000 -4.41214 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.274 0.000 0.000 1789.274 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489067E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489067E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462525E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462525E-03 :DEN : DENSITY INTEGRALS = -6223.867137 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65641 0.65085 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42478 -0.65641 -0.76837 v5,v5c,v5x 0.17172 0.65085 -0.47912 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75323 -0.67782 v5,v5c,v5x 0.07540 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692917 -3.5692917 -3.5608167 -3.5608167 -3.5574298 :EIG00006: -3.5555486 -3.1244937 -3.1244332 -3.1239846 -3.1239637 :EIG00011: -3.1234894 -3.1234894 -3.1234419 -3.1234419 -3.1227545 :EIG00016: -3.1227113 -0.6613607 -0.5701701 -0.0390241 0.0791377 :EIG00021: 0.0955329 0.0955329 0.1524703 0.1593075 0.1593075 :EIG00026: 0.2854248 0.2878784 0.3306042 0.3456141 0.3456141 :EIG00031: 0.3796420 0.4271534 0.5278254 0.5278254 0.5880444 :EIG00036: 0.7364463 0.7983572 0.8923460 0.8923460 0.9149920 :EIG00041: 1.2863270 1.3448131 1.3572596 1.3694725 1.3755259 :EIG00046: 1.3796777 1.3796777 1.4297681 1.4671542 1.4671542 :EIG00051: 1.5863931 1.5863931 1.6774056 1.7094446 1.8899889 :EIG00056: 1.9657845 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082678 0.146905 2.00000000 :BAN00023: 23 0.101154 0.159754 2.00000000 :BAN00024: 24 0.121928 0.179535 2.00000000 :BAN00025: 25 0.157501 0.241858 2.00000000 :BAN00026: 26 0.203007 0.289265 2.00000000 :BAN00027: 27 0.223915 0.300960 2.00000000 :BAN00028: 28 0.226111 0.330604 1.99919485 :BAN00029: 29 0.270077 0.359468 1.92623283 :BAN00030: 30 0.270077 0.359468 1.85893377 :BAN00031: 31 0.307455 0.454403 0.11886411 :BAN00032: 32 0.307721 0.455608 0.09677444 :BAN00033: 33 0.393960 0.527825 0.00000000 :BAN00034: 34 0.393960 0.527825 0.00000000 :BAN00035: 35 0.588044 0.851776 0.00000000 :BAN00036: 36 0.695199 0.862252 0.00000000 :BAN00037: 37 0.771451 0.970855 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83035 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049497 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3837 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3825 1.2362 1.2381 2.3269 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0515 0.3906 0.1033 6.1275 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.541279 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643485 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7443 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.490856 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168394288 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5348932255 = 26.1895170498 sum_i Sigma_oo(i)*n(i)/2= 81.9517205073 *n/2= 82.0056793623 :EORB -0.657193498104 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460262445 Ry :2S 001: 2S -59.384788875 Ry :2PP001: 2P* -51.086935010 Ry :2P 001: 2P -50.169518256 Ry :3S 001: 3S -6.055571520 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.829 0.000 0.000 -1422.829 :1S 002: 1S -918.028530340 Ry :2S 002: 2S -117.294195076 Ry :2PP002: 2P* -105.141793697 Ry :2P 002: 2P -102.072411726 Ry :3S 002: 3S -14.906939734 Ry :3PP002: 3P* -10.751637373 Ry :3P 002: 3P -10.320076669 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799118 0.000000 14883.077531 14888.876649 :RTO002: 2 54.280168 0.000000 39112.309162 39166.589330 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139942 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485636 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430878 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167285 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486260 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430097 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001258 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000701 :DIS : CHARGE DISTANCE ( 0.0001258 for atom 1 spin 1) 0.0000980 :BIG check (qbig,qrms,qtot) 0.419D-04 0.720D-04 0.980D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.736D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.346D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.247D+01 :INFO : Block 2 0.628D+00 :INFO : Block 3 0.181D+01 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 275 :INFO : Reduction 1.0838 Expected 0.0356 Next 0.0337 All 1.0843 :INFO : Bounds 0.492D-01 0.200D+00 0.297D+01 0.492D-01 :DIRM : MEMORY 8/8 RESCALE 3.957 RED 1.084 PRED 0.036 NEXT 0.034 :INFO : DMIXM and Projections 0.492D-01 0.337D-01 :DIRP : |BROYD|= 0.140D-04 |PRATT|= 0.723D-04 ANGLE= 150.4 DEGREES :DIRB : |BROYD|= 0.627D-04 |PRATT|= 0.332D-03 ANGLE= 166.3 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167298 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486256 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430096 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631394 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.445 0.000 0.000 366.445 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.445 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.445000000 partial forces ------- FeSe.scf0 -------- --------- :ITE299:299. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31477E+00 :EFG001: EFG = 0.46891 *10**21 V / m**2 V20 TOT/SRF= 0.40609 -0.04998 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23445 0.00000 0.00000 -0.23445 0.00000 0.00000 0.00000 -0.23445 0.00000 0.00000 -0.23445 0.00000 0.00000 0.00000 0.46891 0.00000 0.00000 0.46891 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 Se VCOUL-ZERO = 0.12963E+00 :EFG002: EFG = -4.41181 *10**21 V / m**2 V20 TOT/SRF= -3.82074 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20591 0.00000 0.00000 2.20591 0.00000 0.00000 0.00000 2.20591 0.00000 0.00000 2.20591 0.00000 0.00000 0.00000 -4.41181 0.00000 0.00000 -4.41181 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.299 0.000 0.000 1789.299 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489026E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489026E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462560E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462560E-03 :DEN : DENSITY INTEGRALS = -6223.867094 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65641 0.65085 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42478 -0.65641 -0.76837 v5,v5c,v5x 0.17172 0.65085 -0.47912 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75323 -0.67782 v5,v5c,v5x 0.07540 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692928 -3.5692928 -3.5608178 -3.5608178 -3.5574309 :EIG00006: -3.5555498 -3.1244935 -3.1244330 -3.1239844 -3.1239635 :EIG00011: -3.1234892 -3.1234892 -3.1234417 -3.1234417 -3.1227544 :EIG00016: -3.1227112 -0.6613608 -0.5701702 -0.0390241 0.0791373 :EIG00021: 0.0955323 0.0955323 0.1524695 0.1593072 0.1593072 :EIG00026: 0.2854240 0.2878777 0.3306033 0.3456133 0.3456133 :EIG00031: 0.3796410 0.4271534 0.5278249 0.5278249 0.5880442 :EIG00036: 0.7364458 0.7983570 0.8923460 0.8923460 0.9149918 :EIG00041: 1.2863270 1.3448131 1.3572596 1.3694723 1.3755259 :EIG00046: 1.3796775 1.3796775 1.4297680 1.4671541 1.4671541 :EIG00051: 1.5863931 1.5863931 1.6774053 1.7094445 1.8899888 :EIG00056: 1.9657842 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082677 0.146904 2.00000000 :BAN00023: 23 0.101154 0.159753 2.00000000 :BAN00024: 24 0.121928 0.179534 2.00000000 :BAN00025: 25 0.157500 0.241857 2.00000000 :BAN00026: 26 0.203007 0.289264 2.00000000 :BAN00027: 27 0.223914 0.300959 2.00000000 :BAN00028: 28 0.226110 0.330603 1.99919563 :BAN00029: 29 0.270077 0.359467 1.92623242 :BAN00030: 30 0.270077 0.359467 1.85893445 :BAN00031: 31 0.307454 0.454402 0.11886362 :BAN00032: 32 0.307720 0.455608 0.09677388 :BAN00033: 33 0.393959 0.527825 0.00000000 :BAN00034: 34 0.393959 0.527825 0.00000000 :BAN00035: 35 0.588044 0.851776 0.00000000 :BAN00036: 36 0.695198 0.862251 0.00000000 :BAN00037: 37 0.771451 0.970855 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83035 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049502 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3837 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3825 1.2362 1.2381 2.3269 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0515 0.3906 0.1033 6.1275 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.541253 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643483 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7443 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.490837 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168417092 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5348932255 = 26.1895170498 sum_i Sigma_oo(i)*n(i)/2= 81.9517205073 *n/2= 82.0056793623 :EORB -0.657193498104 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460263715 Ry :2S 001: 2S -59.384790386 Ry :2PP001: 2P* -51.086936498 Ry :2P 001: 2P -50.169519746 Ry :3S 001: 3S -6.055572672 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.843 0.000 0.000 -1422.843 :1S 002: 1S -918.028529878 Ry :2S 002: 2S -117.294194613 Ry :2PP002: 2P* -105.141793228 Ry :2P 002: 2P -102.072411257 Ry :3S 002: 3S -14.906939542 Ry :3PP002: 3P* -10.751637183 Ry :3P 002: 3P -10.320076486 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799119 0.000000 14883.077540 14888.876659 :RTO002: 2 54.280170 0.000000 39112.309145 39166.589315 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139889 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485685 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430856 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167298 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486256 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430096 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001288 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000684 :DIS : CHARGE DISTANCE ( 0.0001288 for atom 1 spin 1) 0.0000986 :BIG check (qbig,qrms,qtot) 0.429D-04 0.729D-04 0.986D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.742D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.350D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.259D+01 :INFO : Block 2 0.618D+00 :INFO : Block 3 0.206D+01 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 276 :INFO : Reduction 1.0091 Expected 0.0337 Next 0.1632 All 1.0103 :INFO : Bounds 0.487D-01 0.200D+00 0.613D+00 0.487D-01 :DIRM : MEMORY 8/8 RESCALE 4.194 RED 1.009 PRED 0.034 NEXT 0.163 :INFO : DMIXM and Projections 0.487D-01 0.163D+00 :DIRP : |BROYD|= 0.151D-02 |PRATT|= 0.765D-04 ANGLE= 31.9 DEGREES :DIRB : |BROYD|= 0.625D-02 |PRATT|= 0.332D-03 ANGLE= 10.4 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167256 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485925 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430447 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631395 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.456 0.000 0.000 366.456 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.456 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.456000000 partial forces ------- FeSe.scf0 -------- --------- :ITE300:300. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31473E+00 :EFG001: EFG = 0.47114 *10**21 V / m**2 V20 TOT/SRF= 0.40802 -0.05011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23557 0.00000 0.00000 -0.23557 0.00000 0.00000 0.00000 -0.23557 0.00000 0.00000 -0.23557 0.00000 0.00000 0.00000 0.47114 0.00000 0.00000 0.47114 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.43980 *10**21 V / m**2 V20 TOT/SRF= -3.84498 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21990 0.00000 0.00000 2.21990 0.00000 0.00000 0.00000 2.21990 0.00000 0.00000 2.21990 0.00000 0.00000 0.00000 -4.43980 0.00000 0.00000 -4.43980 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.503 0.000 0.000 1790.503 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5496999E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5496999E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461896E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461896E-03 :DEN : DENSITY INTEGRALS = -6223.867682 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65655 0.65088 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42485 -0.65655 -0.76830 v5,v5c,v5x 0.17176 0.65088 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693029 -3.5693029 -3.5608277 -3.5608277 -3.5574158 :EIG00006: -3.5555345 -3.1244904 -3.1244299 -3.1239813 -3.1239604 :EIG00011: -3.1234794 -3.1234794 -3.1234319 -3.1234319 -3.1227426 :EIG00016: -3.1226994 -0.6613634 -0.5701698 -0.0390332 0.0791156 :EIG00021: 0.0955297 0.0955297 0.1524441 0.1593051 0.1593051 :EIG00026: 0.2854238 0.2878815 0.3305800 0.3456164 0.3456164 :EIG00031: 0.3796234 0.4271626 0.5278351 0.5278351 0.5880352 :EIG00036: 0.7364323 0.7983524 0.8923331 0.8923331 0.9149973 :EIG00041: 1.2863342 1.3448077 1.3572563 1.3694809 1.3755221 :EIG00046: 1.3796575 1.3796575 1.4297691 1.4671615 1.4671615 :EIG00051: 1.5864014 1.5864014 1.6773936 1.7094419 1.8899760 :EIG00056: 1.9657830 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082676 0.146899 2.00000000 :BAN00023: 23 0.101140 0.159729 2.00000000 :BAN00024: 24 0.121920 0.179530 2.00000000 :BAN00025: 25 0.157498 0.241842 2.00000000 :BAN00026: 26 0.202996 0.289264 2.00000000 :BAN00027: 27 0.223895 0.300967 2.00000000 :BAN00028: 28 0.226102 0.330580 1.99929068 :BAN00029: 29 0.270066 0.359468 1.92620114 :BAN00030: 30 0.270066 0.359468 1.85890768 :BAN00031: 31 0.307458 0.454405 0.11883277 :BAN00032: 32 0.307723 0.455610 0.09676773 :BAN00033: 33 0.393951 0.527835 0.00000000 :BAN00034: 34 0.393951 0.527835 0.00000000 :BAN00035: 35 0.588035 0.851768 0.00000000 :BAN00036: 36 0.695203 0.862251 0.00000000 :BAN00037: 37 0.771448 0.970847 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83034 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049565 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3824 1.2363 1.2381 2.3268 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0515 0.3906 0.1033 6.1275 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.548982 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643424 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183410.0437 0.0108 0.7442 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7296 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: 0.1027 0.0780 2.1689 0.0995 0.0618 0.2132 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.489365 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168459641 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5348932255 = 26.1895170498 sum_i Sigma_oo(i)*n(i)/2= 81.9517205073 *n/2= 82.0056793623 :EORB -0.657193498104 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460232328 Ry :2S 001: 2S -59.384757264 Ry :2PP001: 2P* -51.086903141 Ry :2P 001: 2P -50.169486421 Ry :3S 001: 3S -6.055571725 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.618 0.000 0.000 -1423.618 :1S 002: 1S -918.028541056 Ry :2S 002: 2S -117.294201592 Ry :2PP002: 2P* -105.141801168 Ry :2P 002: 2P -102.072419065 Ry :3S 002: 3S -14.906932008 Ry :3PP002: 3P* -10.751629657 Ry :3P 002: 3P -10.320068701 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799393 0.000000 14883.076099 14888.875492 :RTO002: 2 54.280158 0.000000 39112.309957 39166.590115 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139801 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486318 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430266 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167256 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485925 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430447 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000629 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000285 :DIS : CHARGE DISTANCE ( 0.0000629 for atom 1 spin 1) 0.0000457 :BIG check (qbig,qrms,qtot) 0.210D-04 0.345D-04 0.457D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77563 DISTAN 0.346D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.410D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.230D+01 :INFO : Block 2 0.634D+00 :INFO : Block 3 0.176D+01 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 277 :INFO : Reduction 0.3400 Expected 0.1632 Next 0.9642 All 0.1482 :INFO : Bounds 0.973D-01 0.200D+00 0.104D+00 0.973D-01 :DIRM : MEMORY 8/8 RESCALE 3.650 RED 0.340 PRED 0.163 NEXT 0.964 :INFO : DMIXM and Projections 0.973D-01 0.964D+00 :DIRP : |BROYD|= 0.931D-04 |PRATT|= 0.621D-04 ANGLE= 16.8 DEGREES :DIRB : |BROYD|= 0.186D-03 |PRATT|= 0.979D-04 ANGLE= 33.9 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167251 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485969 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430405 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.631408 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.885 0.000 0.000 366.885 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.885 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.885000000 partial forces ------- FeSe.scf0 -------- --------- :ITE301:301. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31473E+00 :EFG001: EFG = 0.47163 *10**21 V / m**2 V20 TOT/SRF= 0.40844 -0.05011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23581 0.00000 0.00000 -0.23581 0.00000 0.00000 0.00000 -0.23581 0.00000 0.00000 -0.23581 0.00000 0.00000 0.00000 0.47163 0.00000 0.00000 0.47163 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.44257 *10**21 V / m**2 V20 TOT/SRF= -3.84737 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22128 0.00000 0.00000 2.22128 0.00000 0.00000 0.00000 2.22128 0.00000 0.00000 2.22128 0.00000 0.00000 0.00000 -4.44257 0.00000 0.00000 -4.44257 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.290 0.000 0.000 1790.290 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5496209E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5496209E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461635E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461635E-03 :DEN : DENSITY INTEGRALS = -6223.867688 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65655 0.65088 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42485 -0.65655 -0.76830 v5,v5c,v5x 0.17175 0.65088 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693022 -3.5693022 -3.5608270 -3.5608270 -3.5574166 :EIG00006: -3.5555353 -3.1244911 -3.1244306 -3.1239820 -3.1239612 :EIG00011: -3.1234796 -3.1234796 -3.1234321 -3.1234321 -3.1227426 :EIG00016: -3.1226993 -0.6613626 -0.5701690 -0.0390332 0.0791164 :EIG00021: 0.0955306 0.0955306 0.1524452 0.1593060 0.1593060 :EIG00026: 0.2854239 0.2878814 0.3305811 0.3456167 0.3456167 :EIG00031: 0.3796246 0.4271627 0.5278351 0.5278351 0.5880370 :EIG00036: 0.7364341 0.7983527 0.8923333 0.8923333 0.9149976 :EIG00041: 1.2863338 1.3448087 1.3572568 1.3694810 1.3755226 :EIG00046: 1.3796592 1.3796592 1.4297696 1.4671621 1.4671621 :EIG00051: 1.5864018 1.5864018 1.6773983 1.7094425 1.8899795 :EIG00056: 1.9657830 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082677 0.146900 2.00000000 :BAN00023: 23 0.101141 0.159730 2.00000000 :BAN00024: 24 0.121921 0.179531 2.00000000 :BAN00025: 25 0.157499 0.241843 2.00000000 :BAN00026: 26 0.202996 0.289264 2.00000000 :BAN00027: 27 0.223896 0.300967 2.00000000 :BAN00028: 28 0.226102 0.330581 1.99928800 :BAN00029: 29 0.270066 0.359468 1.92620216 :BAN00030: 30 0.270066 0.359468 1.85890795 :BAN00031: 31 0.307458 0.454405 0.11883379 :BAN00032: 32 0.307724 0.455610 0.09676811 :BAN00033: 33 0.393952 0.527835 0.00000000 :BAN00034: 34 0.393952 0.527835 0.00000000 :BAN00035: 35 0.588037 0.851769 0.00000000 :BAN00036: 36 0.695204 0.862252 0.00000000 :BAN00037: 37 0.771448 0.970847 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83034 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049290 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4379 6.1834 0.0345 2.1280 4.3099 0.0000 1.3833 1.2363 1.2386 2.3251 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0517 0.3906 0.1034 6.1273 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.559096 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643842 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183910.0436 0.0108 0.7443 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7296 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: 0.1027 0.0780 2.1694 0.0996 0.0617 0.2135 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.463153 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166794099 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5277966564 = 26.1890654226 sum_i Sigma_oo(i)*n(i)/2= 81.94897077 *n/2= 81.9774590677 :EORB -0.654088367466 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460233537 Ry :2S 001: 2S -59.384758805 Ry :2PP001: 2P* -51.086904661 Ry :2P 001: 2P -50.169487943 Ry :3S 001: 3S -6.055571712 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.476 0.000 0.000 -1423.476 :1S 002: 1S -918.028538806 Ry :2S 002: 2S -117.294200512 Ry :2PP002: 2P* -105.141799893 Ry :2P 002: 2P -102.072417816 Ry :3S 002: 3S -14.906932390 Ry :3PP002: 3P* -10.751630024 Ry :3P 002: 3P -10.320069085 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799601 0.000000 14883.076150 14888.875751 :RTO002: 2 54.280516 0.000000 39112.309903 39166.590420 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136944 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483568 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6434445 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167251 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485969 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430405 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005304 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003597 :DIS : CHARGE DISTANCE ( 0.0005304 for atom 1 spin 1) 0.0004450 :BIG check (qbig,qrms,qtot) 0.177D-03 0.320D-03 0.445D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77561 DISTAN 0.919D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.346D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.230D+01 :INFO : Block 2 0.644D+00 :INFO : Block 3 0.158D+01 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 278 :INFO : Reduction 6.2605 Expected 0.9642 Next 0.1303 All 6.7678 :INFO : Bounds 0.487D-01 0.200D+00 0.767D+00 0.487D-01 :DIRM : MEMORY 8/8 RESCALE 3.615 RED 6.260 PRED 0.964 NEXT 0.130 :INFO : DMIXM and Projections 0.487D-01 0.130D+00 :DIRP : |BROYD|= 0.458D-04 |PRATT|= 0.817D-04 ANGLE= 84.9 DEGREES :DIRB : |BROYD|= 0.177D-03 |PRATT|= 0.330D-03 ANGLE= 47.0 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167231 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485944 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430441 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626651 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.814 0.000 0.000 366.814 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.814 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.814000000 partial forces ------- FeSe.scf0 -------- --------- :ITE302:302. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31473E+00 :EFG001: EFG = 0.47144 *10**21 V / m**2 V20 TOT/SRF= 0.40828 -0.05011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23572 0.00000 0.00000 -0.23572 0.00000 0.00000 0.00000 -0.23572 0.00000 0.00000 -0.23572 0.00000 0.00000 0.00000 0.47144 0.00000 0.00000 0.47144 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.44080 *10**21 V / m**2 V20 TOT/SRF= -3.84584 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22040 0.00000 0.00000 2.22040 0.00000 0.00000 0.00000 2.22040 0.00000 0.00000 2.22040 0.00000 0.00000 0.00000 -4.44080 0.00000 0.00000 -4.44080 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.378 0.000 0.000 1790.378 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5496479E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5496479E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461724E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461724E-03 :DEN : DENSITY INTEGRALS = -6223.867794 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65655 0.65088 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42485 -0.65655 -0.76830 v5,v5c,v5x 0.17176 0.65088 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693022 -3.5693022 -3.5608270 -3.5608270 -3.5574161 :EIG00006: -3.5555348 -3.1244893 -3.1244288 -3.1239802 -3.1239593 :EIG00011: -3.1234782 -3.1234782 -3.1234306 -3.1234306 -3.1227413 :EIG00016: -3.1226980 -0.6613625 -0.5701688 -0.0390330 0.0791162 :EIG00021: 0.0955303 0.0955303 0.1524449 0.1593059 0.1593059 :EIG00026: 0.2854241 0.2878817 0.3305809 0.3456166 0.3456166 :EIG00031: 0.3796244 0.4271629 0.5278355 0.5278355 0.5880364 :EIG00036: 0.7364335 0.7983528 0.8923333 0.8923333 0.9149975 :EIG00041: 1.2863343 1.3448085 1.3572569 1.3694811 1.3755224 :EIG00046: 1.3796583 1.3796583 1.4297694 1.4671621 1.4671621 :EIG00051: 1.5864019 1.5864019 1.6773963 1.7094423 1.8899782 :EIG00056: 1.9657831 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082676 0.146900 2.00000000 :BAN00023: 23 0.101141 0.159730 2.00000000 :BAN00024: 24 0.121921 0.179531 2.00000000 :BAN00025: 25 0.157499 0.241843 2.00000000 :BAN00026: 26 0.202996 0.289264 2.00000000 :BAN00027: 27 0.223896 0.300967 2.00000000 :BAN00028: 28 0.226102 0.330581 1.99928852 :BAN00029: 29 0.270066 0.359468 1.92620194 :BAN00030: 30 0.270066 0.359468 1.85890838 :BAN00031: 31 0.307458 0.454405 0.11883332 :BAN00032: 32 0.307723 0.455611 0.09676784 :BAN00033: 33 0.393952 0.527835 0.00000000 :BAN00034: 34 0.393952 0.527835 0.00000000 :BAN00035: 35 0.588036 0.851769 0.00000000 :BAN00036: 36 0.695203 0.862252 0.00000000 :BAN00037: 37 0.771448 0.970847 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83034 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049292 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4379 6.1834 0.0345 2.1280 4.3099 0.0000 1.3833 1.2363 1.2386 2.3251 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0517 0.3906 0.1034 6.1273 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.559236 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643839 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183910.0436 0.0108 0.7443 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7296 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: 0.1027 0.0780 2.1694 0.0996 0.0617 0.2135 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.463191 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166762031 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5277966564 = 26.1890654226 sum_i Sigma_oo(i)*n(i)/2= 81.94897077 *n/2= 81.9774590677 :EORB -0.654088367466 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460232815 Ry :2S 001: 2S -59.384757576 Ry :2PP001: 2P* -51.086903479 Ry :2P 001: 2P -50.169486757 Ry :3S 001: 3S -6.055571419 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.534 0.000 0.000 -1423.534 :1S 002: 1S -918.028537751 Ry :2S 002: 2S -117.294199162 Ry :2PP002: 2P* -105.141798593 Ry :2P 002: 2P -102.072416510 Ry :3S 002: 3S -14.906930772 Ry :3PP002: 3P* -10.751628417 Ry :3P 002: 3P -10.320067480 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799611 0.000000 14883.076147 14888.875758 :RTO002: 2 54.280496 0.000000 39112.309915 39166.590411 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136958 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483585 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6434421 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167231 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485944 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430441 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005217 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003546 :DIS : CHARGE DISTANCE ( 0.0005217 for atom 1 spin 1) 0.0004381 :BIG check (qbig,qrms,qtot) 0.174D-03 0.315D-03 0.438D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77562 DISTAN 0.914D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.338D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.230D+01 :INFO : Block 2 0.655D+00 :INFO : Block 3 0.145D+01 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 279 :INFO : Reduction 0.9858 Expected 0.1303 Next 0.0919 All 0.9784 :INFO : Bounds 0.497D-01 0.200D+00 0.109D+01 0.497D-01 :DIRM : MEMORY 8/8 RESCALE 3.577 RED 0.986 PRED 0.130 NEXT 0.092 :INFO : DMIXM and Projections 0.497D-01 0.919D-01 :DIRP : |BROYD|= 0.377D-03 |PRATT|= 0.821D-04 ANGLE= 88.6 DEGREES :DIRB : |BROYD|= 0.108D-02 |PRATT|= 0.330D-03 ANGLE= 141.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167394 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486242 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430061 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626650 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.844 0.000 0.000 366.844 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.844 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.844000000 partial forces ------- FeSe.scf0 -------- --------- :ITE303:303. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31475E+00 :EFG001: EFG = 0.47145 *10**21 V / m**2 V20 TOT/SRF= 0.40829 -0.05010 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23572 0.00000 0.00000 -0.23572 0.00000 0.00000 0.00000 -0.23572 0.00000 0.00000 -0.23572 0.00000 0.00000 0.00000 0.47145 0.00000 0.00000 0.47145 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.45347 *10**21 V / m**2 V20 TOT/SRF= -3.85682 0.00933 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22674 0.00000 0.00000 2.22674 0.00000 0.00000 0.00000 2.22674 0.00000 0.00000 2.22674 0.00000 0.00000 0.00000 -4.45347 0.00000 0.00000 -4.45347 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.678 0.000 0.000 1789.678 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493398E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493398E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461356E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461356E-03 :DEN : DENSITY INTEGRALS = -6223.866698 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65654 0.65088 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42484 -0.65654 -0.76831 v5,v5c,v5x 0.17174 0.65088 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67781 v5,v5c,v5x 0.07540 0.75322 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693035 -3.5693035 -3.5608284 -3.5608284 -3.5574214 :EIG00006: -3.5555401 -3.1245060 -3.1244455 -3.1239971 -3.1239762 :EIG00011: -3.1234924 -3.1234924 -3.1234449 -3.1234449 -3.1227546 :EIG00016: -3.1227114 -0.6613641 -0.5701719 -0.0390332 0.0791194 :EIG00021: 0.0955318 0.0955318 0.1524488 0.1593059 0.1593059 :EIG00026: 0.2854223 0.2878786 0.3305828 0.3456162 0.3456162 :EIG00031: 0.3796259 0.4271600 0.5278305 0.5278305 0.5880413 :EIG00036: 0.7364378 0.7983529 0.8923345 0.8923345 0.9149970 :EIG00041: 1.2863298 1.3448109 1.3572556 1.3694781 1.3755247 :EIG00046: 1.3796675 1.3796675 1.4297698 1.4671610 1.4671610 :EIG00051: 1.5863999 1.5863999 1.6774120 1.7094436 1.8899883 :EIG00056: 1.9657816 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082678 0.146900 2.00000000 :BAN00023: 23 0.101142 0.159733 2.00000000 :BAN00024: 24 0.121923 0.179532 2.00000000 :BAN00025: 25 0.157499 0.241845 2.00000000 :BAN00026: 26 0.202996 0.289262 2.00000000 :BAN00027: 27 0.223899 0.300963 2.00000000 :BAN00028: 28 0.226106 0.330583 1.99928389 :BAN00029: 29 0.270066 0.359468 1.92620750 :BAN00030: 30 0.270066 0.359468 1.85891095 :BAN00031: 31 0.307458 0.454402 0.11884332 :BAN00032: 32 0.307724 0.455608 0.09677344 :BAN00033: 33 0.393950 0.527831 0.00000000 :BAN00034: 34 0.393950 0.527831 0.00000000 :BAN00035: 35 0.588041 0.851771 0.00000000 :BAN00036: 36 0.695206 0.862253 0.00000000 :BAN00037: 37 0.771449 0.970847 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83034 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049271 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4379 6.1834 0.0345 2.1280 4.3099 0.0000 1.3833 1.2363 1.2386 2.3251 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0517 0.3906 0.1034 6.1273 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.558120 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643870 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183910.0436 0.0108 0.7443 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7296 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: 0.1027 0.0780 2.1694 0.0996 0.0617 0.2135 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.462980 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167089946 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5277966564 = 26.1890654226 sum_i Sigma_oo(i)*n(i)/2= 81.94897077 *n/2= 81.9774590677 :EORB -0.654088367466 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460243501 Ry :2S 001: 2S -59.384774233 Ry :2PP001: 2P* -51.086919599 Ry :2P 001: 2P -50.169502919 Ry :3S 001: 3S -6.055575400 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.068 0.000 0.000 -1423.068 :1S 002: 1S -918.028546096 Ry :2S 002: 2S -117.294209673 Ry :2PP002: 2P* -105.141808638 Ry :2P 002: 2P -102.072426618 Ry :3S 002: 3S -14.906946384 Ry :3PP002: 3P* -10.751643945 Ry :3P 002: 3P -10.320083055 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799488 0.000000 14883.076273 14888.875761 :RTO002: 2 54.280710 0.000000 39112.309621 39166.590332 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136770 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483373 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6434726 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167394 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486242 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430061 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006282 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004141 :DIS : CHARGE DISTANCE ( 0.0006282 for atom 1 spin 1) 0.0005211 :BIG check (qbig,qrms,qtot) 0.209D-03 0.376D-03 0.521D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77554 DISTAN 0.978D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.402D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.231D+01 :INFO : Block 2 0.665D+00 :INFO : Block 3 0.135D+01 :INFO : Dynamic rescale 0.356D+01 :INFO : Number of Memory Steps 8 Skipping 280 :INFO : Reduction 1.1303 Expected 0.0919 Next 0.0717 All 1.1810 :INFO : Bounds 0.421D-01 0.200D+00 0.140D+01 0.421D-01 :DIRM : MEMORY 8/8 RESCALE 3.557 RED 1.130 PRED 0.092 NEXT 0.072 :INFO : DMIXM and Projections 0.421D-01 0.717D-01 :DIRP : |BROYD|= 0.876D-04 |PRATT|= 0.740D-04 ANGLE= 117.8 DEGREES :DIRB : |BROYD|= 0.329D-03 |PRATT|= 0.330D-03 ANGLE= 152.1 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167430 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486338 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429947 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626647 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.610 0.000 0.000 366.610 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.610 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.610000000 partial forces ------- FeSe.scf0 -------- --------- :ITE304:304. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31475E+00 :EFG001: EFG = 0.47020 *10**21 V / m**2 V20 TOT/SRF= 0.40720 -0.05009 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23510 0.00000 0.00000 -0.23510 0.00000 0.00000 0.00000 -0.23510 0.00000 0.00000 -0.23510 0.00000 0.00000 0.00000 0.47020 0.00000 0.00000 0.47020 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 Se VCOUL-ZERO = 0.12963E+00 :EFG002: EFG = -4.45641 *10**21 V / m**2 V20 TOT/SRF= -3.85937 0.00933 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22821 0.00000 0.00000 2.22821 0.00000 0.00000 0.00000 2.22821 0.00000 0.00000 2.22821 0.00000 0.00000 0.00000 -4.45641 0.00000 0.00000 -4.45641 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.729 0.000 0.000 1789.729 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493079E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493079E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461609E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461609E-03 :DEN : DENSITY INTEGRALS = -6223.866327 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65653 0.65088 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42484 -0.65653 -0.76831 v5,v5c,v5x 0.17174 0.65088 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75322 -0.67782 v5,v5c,v5x 0.07541 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693056 -3.5693056 -3.5608305 -3.5608305 -3.5574211 :EIG00006: -3.5555399 -3.1245111 -3.1244506 -3.1240022 -3.1239813 :EIG00011: -3.1234970 -3.1234970 -3.1234495 -3.1234495 -3.1227590 :EIG00016: -3.1227158 -0.6613659 -0.5701743 -0.0390332 0.0791191 :EIG00021: 0.0955315 0.0955315 0.1524482 0.1593048 0.1593048 :EIG00026: 0.2854221 0.2878782 0.3305814 0.3456161 0.3456161 :EIG00031: 0.3796242 0.4271589 0.5278287 0.5278287 0.5880410 :EIG00036: 0.7364368 0.7983530 0.8923347 0.8923347 0.9149967 :EIG00041: 1.2863288 1.3448111 1.3572544 1.3694768 1.3755252 :EIG00046: 1.3796690 1.3796690 1.4297693 1.4671598 1.4671598 :EIG00051: 1.5863989 1.5863989 1.6774120 1.7094434 1.8899875 :EIG00056: 1.9657808 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082677 0.146899 2.00000000 :BAN00023: 23 0.101141 0.159733 2.00000000 :BAN00024: 24 0.121922 0.179531 2.00000000 :BAN00025: 25 0.157498 0.241845 2.00000000 :BAN00026: 26 0.202996 0.289262 2.00000000 :BAN00027: 27 0.223899 0.300963 2.00000000 :BAN00028: 28 0.226107 0.330581 1.99928754 :BAN00029: 29 0.270066 0.359468 1.92620455 :BAN00030: 30 0.270066 0.359468 1.85890629 :BAN00031: 31 0.307458 0.454401 0.11884227 :BAN00032: 32 0.307724 0.455606 0.09677318 :BAN00033: 33 0.393949 0.527829 0.00000000 :BAN00034: 34 0.393949 0.527829 0.00000000 :BAN00035: 35 0.588041 0.851770 0.00000000 :BAN00036: 36 0.695205 0.862252 0.00000000 :BAN00037: 37 0.771449 0.970847 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83034 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049263 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4379 6.1834 0.0345 2.1280 4.3099 0.0000 1.3833 1.2363 1.2386 2.3251 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0517 0.3906 0.1034 6.1273 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.558857 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643881 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183910.0436 0.0108 0.7443 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7296 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: 0.1027 0.0780 2.1694 0.0996 0.0617 0.2135 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.462885 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167221114 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5277966564 = 26.1890654226 sum_i Sigma_oo(i)*n(i)/2= 81.94897077 *n/2= 81.9774590677 :EORB -0.654088367466 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460245998 Ry :2S 001: 2S -59.384779269 Ry :2PP001: 2P* -51.086924377 Ry :2P 001: 2P -50.169507717 Ry :3S 001: 3S -6.055577083 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.096 0.000 0.000 -1423.096 :1S 002: 1S -918.028549857 Ry :2S 002: 2S -117.294212837 Ry :2PP002: 2P* -105.141811821 Ry :2P 002: 2P -102.072429798 Ry :3S 002: 3S -14.906951222 Ry :3PP002: 3P* -10.751648777 Ry :3P 002: 3P -10.320087919 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799451 0.000000 14883.076239 14888.875690 :RTO002: 2 54.280799 0.000000 39112.309492 39166.590290 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136692 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483300 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6434839 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167430 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486338 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429947 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006591 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004343 :DIS : CHARGE DISTANCE ( 0.0006591 for atom 1 spin 1) 0.0005467 :BIG check (qbig,qrms,qtot) 0.220D-03 0.395D-03 0.547D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77554 DISTAN 0.102D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.422D-02 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Block 1 0.233D+01 :INFO : Block 2 0.675D+00 :INFO : Block 3 0.127D+01 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 281 :INFO : Reduction 1.0464 Expected 0.0717 Next 0.0672 All 1.0512 :INFO : Bounds 0.401D-01 0.200D+00 0.149D+01 0.401D-01 :DIRM : MEMORY 8/8 RESCALE 3.539 RED 1.046 PRED 0.072 NEXT 0.067 :INFO : DMIXM and Projections 0.401D-01 0.672D-01 :DIRP : |BROYD|= 0.704D-04 |PRATT|= 0.729D-04 ANGLE= 128.5 DEGREES :DIRB : |BROYD|= 0.288D-03 |PRATT|= 0.330D-03 ANGLE= 153.6 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167468 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486417 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429848 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626645 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.633 0.000 0.000 366.633 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.633 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.633000000 partial forces ------- FeSe.scf0 -------- --------- :ITE305:305. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31476E+00 :EFG001: EFG = 0.46898 *10**21 V / m**2 V20 TOT/SRF= 0.40615 -0.05008 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23449 0.00000 0.00000 -0.23449 0.00000 0.00000 0.00000 -0.23449 0.00000 0.00000 -0.23449 0.00000 0.00000 0.00000 0.46898 0.00000 0.00000 0.46898 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 Se VCOUL-ZERO = 0.12963E+00 :EFG002: EFG = -4.45845 *10**21 V / m**2 V20 TOT/SRF= -3.86113 0.00932 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22923 0.00000 0.00000 2.22923 0.00000 0.00000 0.00000 2.22923 0.00000 0.00000 2.22923 0.00000 0.00000 0.00000 -4.45845 0.00000 0.00000 -4.45845 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.818 0.000 0.000 1789.818 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493013E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493013E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461892E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461892E-03 :DEN : DENSITY INTEGRALS = -6223.865971 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65653 0.65088 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42484 -0.65653 -0.76831 v5,v5c,v5x 0.17174 0.65088 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75322 -0.67782 v5,v5c,v5x 0.07541 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693074 -3.5693074 -3.5608324 -3.5608324 -3.5574204 :EIG00006: -3.5555392 -3.1245160 -3.1244554 -3.1240070 -3.1239861 :EIG00011: -3.1235014 -3.1235014 -3.1234539 -3.1234539 -3.1227634 :EIG00016: -3.1227201 -0.6613679 -0.5701769 -0.0390331 0.0791188 :EIG00021: 0.0955312 0.0955312 0.1524477 0.1593036 0.1593036 :EIG00026: 0.2854222 0.2878780 0.3305800 0.3456161 0.3456161 :EIG00031: 0.3796226 0.4271577 0.5278269 0.5278269 0.5880402 :EIG00036: 0.7364354 0.7983530 0.8923349 0.8923349 0.9149963 :EIG00041: 1.2863279 1.3448108 1.3572532 1.3694755 1.3755254 :EIG00046: 1.3796702 1.3796702 1.4297687 1.4671584 1.4671584 :EIG00051: 1.5863977 1.5863977 1.6774109 1.7094431 1.8899860 :EIG00056: 1.9657801 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082677 0.146897 2.00000000 :BAN00023: 23 0.101140 0.159732 2.00000000 :BAN00024: 24 0.121921 0.179530 2.00000000 :BAN00025: 25 0.157497 0.241844 2.00000000 :BAN00026: 26 0.202996 0.289262 2.00000000 :BAN00027: 27 0.223899 0.300962 2.00000000 :BAN00028: 28 0.226108 0.330580 1.99929115 :BAN00029: 29 0.270066 0.359468 1.92620141 :BAN00030: 30 0.270066 0.359468 1.85890110 :BAN00031: 31 0.307459 0.454399 0.11884102 :BAN00032: 32 0.307724 0.455605 0.09677286 :BAN00033: 33 0.393948 0.527827 0.00000000 :BAN00034: 34 0.393948 0.527827 0.00000000 :BAN00035: 35 0.588040 0.851770 0.00000000 :BAN00036: 36 0.695205 0.862251 0.00000000 :BAN00037: 37 0.771448 0.970846 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83034 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049255 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4379 6.1834 0.0345 2.1280 4.3099 0.0000 1.3833 1.2363 1.2386 2.3251 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0517 0.3906 0.1034 6.1273 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.559689 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643893 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183910.0436 0.0108 0.7443 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7296 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: 0.1027 0.0780 2.1694 0.0996 0.0617 0.2135 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.462796 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167345504 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5277966564 = 26.1890654226 sum_i Sigma_oo(i)*n(i)/2= 81.94897077 *n/2= 81.9774590677 :EORB -0.654088367466 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460248165 Ry :2S 001: 2S -59.384783554 Ry :2PP001: 2P* -51.086928451 Ry :2P 001: 2P -50.169511808 Ry :3S 001: 3S -6.055578423 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.152 0.000 0.000 -1423.152 :1S 002: 1S -918.028554309 Ry :2S 002: 2S -117.294216404 Ry :2PP002: 2P* -105.141815461 Ry :2P 002: 2P -102.072433428 Ry :3S 002: 3S -14.906955899 Ry :3PP002: 3P* -10.751653454 Ry :3P 002: 3P -10.320092619 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799414 0.000000 14883.076208 14888.875622 :RTO002: 2 54.280878 0.000000 39112.309395 39166.590272 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136632 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483215 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6434954 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167468 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486417 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429848 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006853 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004533 :DIS : CHARGE DISTANCE ( 0.0006853 for atom 1 spin 1) 0.0005693 :BIG check (qbig,qrms,qtot) 0.228D-03 0.411D-03 0.569D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77554 DISTAN 0.106D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.441D-02 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Block 1 0.234D+01 :INFO : Block 2 0.685D+00 :INFO : Block 3 0.121D+01 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 282 :INFO : Reduction 1.0418 Expected 0.0672 Next 0.0612 All 1.0433 :INFO : Bounds 0.384D-01 0.200D+00 0.163D+01 0.384D-01 :DIRM : MEMORY 8/8 RESCALE 3.521 RED 1.042 PRED 0.067 NEXT 0.061 :INFO : DMIXM and Projections 0.384D-01 0.612D-01 :DIRP : |BROYD|= 0.619D-04 |PRATT|= 0.723D-04 ANGLE= 31.5 DEGREES :DIRB : |BROYD|= 0.304D-03 |PRATT|= 0.330D-03 ANGLE= 20.7 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167379 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486346 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429964 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626644 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.666 0.000 0.000 366.666 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.666 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.666000000 partial forces ------- FeSe.scf0 -------- --------- :ITE306:306. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31475E+00 :EFG001: EFG = 0.46955 *10**21 V / m**2 V20 TOT/SRF= 0.40664 -0.05010 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23478 0.00000 0.00000 -0.23478 0.00000 0.00000 0.00000 -0.23478 0.00000 0.00000 -0.23478 0.00000 0.00000 0.00000 0.46955 0.00000 0.00000 0.46955 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 Se VCOUL-ZERO = 0.12963E+00 :EFG002: EFG = -4.45701 *10**21 V / m**2 V20 TOT/SRF= -3.85988 0.00933 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22850 0.00000 0.00000 2.22850 0.00000 0.00000 0.00000 2.22850 0.00000 0.00000 2.22850 0.00000 0.00000 0.00000 -4.45701 0.00000 0.00000 -4.45701 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.837 0.000 0.000 1789.837 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493037E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493037E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461712E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461712E-03 :DEN : DENSITY INTEGRALS = -6223.866494 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65653 0.65088 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42484 -0.65653 -0.76831 v5,v5c,v5x 0.17175 0.65088 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75322 -0.67782 v5,v5c,v5x 0.07541 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693063 -3.5693063 -3.5608312 -3.5608312 -3.5574205 :EIG00006: -3.5555393 -3.1245090 -3.1244485 -3.1240001 -3.1239792 :EIG00011: -3.1234948 -3.1234948 -3.1234473 -3.1234473 -3.1227568 :EIG00016: -3.1227136 -0.6613659 -0.5701742 -0.0390331 0.0791182 :EIG00021: 0.0955312 0.0955312 0.1524467 0.1593047 0.1593047 :EIG00026: 0.2854223 0.2878787 0.3305802 0.3456159 0.3456159 :EIG00031: 0.3796231 0.4271598 0.5278292 0.5278292 0.5880404 :EIG00036: 0.7364358 0.7983534 0.8923344 0.8923344 0.9149970 :EIG00041: 1.2863299 1.3448119 1.3572548 1.3694773 1.3755253 :EIG00046: 1.3796679 1.3796679 1.4297692 1.4671605 1.4671605 :EIG00051: 1.5863998 1.5863998 1.6774108 1.7094431 1.8899865 :EIG00056: 1.9657809 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082677 0.146898 2.00000000 :BAN00023: 23 0.101141 0.159732 2.00000000 :BAN00024: 24 0.121921 0.179531 2.00000000 :BAN00025: 25 0.157498 0.241844 2.00000000 :BAN00026: 26 0.202995 0.289262 2.00000000 :BAN00027: 27 0.223898 0.300964 2.00000000 :BAN00028: 28 0.226106 0.330580 1.99928882 :BAN00029: 29 0.270066 0.359467 1.92620086 :BAN00030: 30 0.270066 0.359467 1.85890257 :BAN00031: 31 0.307458 0.454401 0.11883749 :BAN00032: 32 0.307724 0.455607 0.09677027 :BAN00033: 33 0.393949 0.527829 0.00000000 :BAN00034: 34 0.393949 0.527829 0.00000000 :BAN00035: 35 0.588040 0.851770 0.00000000 :BAN00036: 36 0.695205 0.862252 0.00000000 :BAN00037: 37 0.771449 0.970846 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83034 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049270 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4379 6.1834 0.0345 2.1280 4.3099 0.0000 1.3833 1.2363 1.2386 2.3251 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0517 0.3906 0.1034 6.1273 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.559243 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643876 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183910.0436 0.0108 0.7443 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7296 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: 0.1027 0.0780 2.1694 0.0996 0.0617 0.2135 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.462756 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167188839 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5277966564 = 26.1890654226 sum_i Sigma_oo(i)*n(i)/2= 81.94897077 *n/2= 81.9774590677 :EORB -0.654088367466 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460243752 Ry :2S 001: 2S -59.384777792 Ry :2PP001: 2P* -51.086922771 Ry :2P 001: 2P -50.169506123 Ry :3S 001: 3S -6.055577251 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.152 0.000 0.000 -1423.152 :1S 002: 1S -918.028546588 Ry :2S 002: 2S -117.294209644 Ry :2PP002: 2P* -105.141808595 Ry :2P 002: 2P -102.072426577 Ry :3S 002: 3S -14.906948995 Ry :3PP002: 3P* -10.751646560 Ry :3P 002: 3P -10.320085724 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799467 0.000000 14883.076156 14888.875624 :RTO002: 2 54.280798 0.000000 39112.309419 39166.590218 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136663 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483363 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6434790 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167379 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486346 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429964 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006527 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004288 :DIS : CHARGE DISTANCE ( 0.0006527 for atom 1 spin 1) 0.0005408 :BIG check (qbig,qrms,qtot) 0.218D-03 0.390D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77554 DISTAN 0.101D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.419D-02 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Block 1 0.235D+01 :INFO : Block 2 0.695D+00 :INFO : Block 3 0.116D+01 :INFO : Dynamic rescale 0.350D+01 :INFO : Number of Memory Steps 8 Skipping 283 :INFO : Reduction 0.9519 Expected 0.0612 Next 0.0489 All 0.9520 :INFO : Bounds 0.403D-01 0.200D+00 0.204D+01 0.403D-01 :DIRM : MEMORY 8/8 RESCALE 3.504 RED 0.952 PRED 0.061 NEXT 0.049 :INFO : DMIXM and Projections 0.403D-01 0.489D-01 :DIRP : |BROYD|= 0.224D-03 |PRATT|= 0.719D-04 ANGLE= 23.5 DEGREES :DIRB : |BROYD|= 0.115D-02 |PRATT|= 0.330D-03 ANGLE= 21.0 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166959 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486140 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430381 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626646 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.685 0.000 0.000 366.685 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.685 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.685000000 partial forces ------- FeSe.scf0 -------- --------- :ITE307:307. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31472E+00 :EFG001: EFG = 0.47031 *10**21 V / m**2 V20 TOT/SRF= 0.40730 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23515 0.00000 0.00000 -0.23515 0.00000 0.00000 0.00000 -0.23515 0.00000 0.00000 -0.23515 0.00000 0.00000 0.00000 0.47031 0.00000 0.00000 0.47031 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.45313 *10**21 V / m**2 V20 TOT/SRF= -3.85653 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22657 0.00000 0.00000 2.22657 0.00000 0.00000 0.00000 2.22657 0.00000 0.00000 2.22657 0.00000 0.00000 0.00000 -4.45313 0.00000 0.00000 -4.45313 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.019 0.000 0.000 1790.019 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492776E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492776E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461245E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461245E-03 :DEN : DENSITY INTEGRALS = -6223.868710 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65656 0.65090 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42486 -0.65656 -0.76831 v5,v5c,v5x 0.17177 0.65090 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693003 -3.5693003 -3.5608251 -3.5608251 -3.5574169 :EIG00006: -3.5555356 -3.1244822 -3.1244217 -3.1239734 -3.1239525 :EIG00011: -3.1234692 -3.1234692 -3.1234216 -3.1234216 -3.1227315 :EIG00016: -3.1226882 -0.6613590 -0.5701645 -0.0390324 0.0791163 :EIG00021: 0.0955320 0.0955320 0.1524434 0.1593087 0.1593087 :EIG00026: 0.2854250 0.2878839 0.3305818 0.3456169 0.3456169 :EIG00031: 0.3796264 0.4271688 0.5278390 0.5278390 0.5880406 :EIG00036: 0.7364368 0.7983560 0.8923329 0.8923329 0.9150004 :EIG00041: 1.2863389 1.3448179 1.3572611 1.3694845 1.3755253 :EIG00046: 1.3796590 1.3796590 1.4297703 1.4671686 1.4671686 :EIG00051: 1.5864086 1.5864086 1.6774092 1.7094431 1.8899869 :EIG00056: 1.9657846 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082679 0.146903 2.00000000 :BAN00023: 23 0.101142 0.159728 2.00000000 :BAN00024: 24 0.121922 0.179533 2.00000000 :BAN00025: 25 0.157502 0.241842 2.00000000 :BAN00026: 26 0.202995 0.289265 2.00000000 :BAN00027: 27 0.223895 0.300970 2.00000000 :BAN00028: 28 0.226101 0.330582 1.99928771 :BAN00029: 29 0.270066 0.359468 1.92620252 :BAN00030: 30 0.270066 0.359468 1.85891459 :BAN00031: 31 0.307458 0.454408 0.11882958 :BAN00032: 32 0.307724 0.455614 0.09676560 :BAN00033: 33 0.393953 0.527839 0.00000000 :BAN00034: 34 0.393953 0.527839 0.00000000 :BAN00035: 35 0.588041 0.851770 0.00000000 :BAN00036: 36 0.695208 0.862257 0.00000000 :BAN00037: 37 0.771454 0.970849 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83034 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049317 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4379 6.1834 0.0345 2.1280 4.3099 0.0000 1.3833 1.2363 1.2386 2.3251 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0517 0.3906 0.1034 6.1273 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.558209 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643819 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183910.0436 0.0108 0.7443 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7296 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: 0.1027 0.0780 2.1694 0.0996 0.0617 0.2135 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.462551 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166537709 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5277966564 = 26.1890654226 sum_i Sigma_oo(i)*n(i)/2= 81.94897077 *n/2= 81.9774590677 :EORB -0.654088367466 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460219339 Ry :2S 001: 2S -59.384750688 Ry :2PP001: 2P* -51.086895624 Ry :2P 001: 2P -50.169478987 Ry :3S 001: 3S -6.055570292 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.203 0.000 0.000 -1423.203 :1S 002: 1S -918.028515491 Ry :2S 002: 2S -117.294182089 Ry :2PP002: 2P* -105.141780608 Ry :2P 002: 2P -102.072398650 Ry :3S 002: 3S -14.906922368 Ry :3PP002: 3P* -10.751619980 Ry :3P 002: 3P -10.320059173 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799672 0.000000 14883.075797 14888.875469 :RTO002: 2 54.280533 0.000000 39112.309367 39166.589900 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136857 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483840 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6434217 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166959 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486140 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430381 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005249 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003426 :DIS : CHARGE DISTANCE ( 0.0005249 for atom 1 spin 1) 0.0004338 :BIG check (qbig,qrms,qtot) 0.175D-03 0.313D-03 0.434D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77557 DISTAN 0.815D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.338D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.236D+01 :INFO : Block 2 0.704D+00 :INFO : Block 3 0.112D+01 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 8 Skipping 284 :INFO : Reduction 0.8065 Expected 0.0489 Next 0.0469 All 0.8048 :INFO : Bounds 0.501D-01 0.200D+00 0.213D+01 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 3.485 RED 0.806 PRED 0.049 NEXT 0.047 :INFO : DMIXM and Projections 0.501D-01 0.469D-01 :DIRP : |BROYD|= 0.207D-03 |PRATT|= 0.719D-04 ANGLE= 26.0 DEGREES :DIRB : |BROYD|= 0.103D-02 |PRATT|= 0.329D-03 ANGLE= 21.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166599 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485965 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430735 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626656 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.816 0.000 0.000 366.816 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.816 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.816000000 partial forces ------- FeSe.scf0 -------- --------- :ITE308:308. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31470E+00 :EFG001: EFG = 0.47145 *10**21 V / m**2 V20 TOT/SRF= 0.40829 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23572 0.00000 0.00000 -0.23572 0.00000 0.00000 0.00000 -0.23572 0.00000 0.00000 -0.23572 0.00000 0.00000 0.00000 0.47145 0.00000 0.00000 0.47145 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.44958 *10**21 V / m**2 V20 TOT/SRF= -3.85345 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22479 0.00000 0.00000 2.22479 0.00000 0.00000 0.00000 2.22479 0.00000 0.00000 2.22479 0.00000 0.00000 0.00000 -4.44958 0.00000 0.00000 -4.44958 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.026 0.000 0.000 1790.026 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492366E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492366E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460691E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460691E-03 :DEN : DENSITY INTEGRALS = -6223.870641 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65657 0.65092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42488 -0.65657 -0.76830 v5,v5c,v5x 0.17178 0.65092 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692921 -3.5692921 -3.5608166 -3.5608166 -3.5574123 :EIG00006: -3.5555310 -3.1244606 -3.1244001 -3.1239518 -3.1239309 :EIG00011: -3.1234485 -3.1234485 -3.1234010 -3.1234010 -3.1227110 :EIG00016: -3.1226678 -0.6613525 -0.5701556 -0.0390316 0.0791163 :EIG00021: 0.0955341 0.0955341 0.1524435 0.1593130 0.1593130 :EIG00026: 0.2854290 0.2878895 0.3305863 0.3456194 0.3456194 :EIG00031: 0.3796324 0.4271763 0.5278482 0.5278482 0.5880415 :EIG00036: 0.7364396 0.7983587 0.8923320 0.8923320 0.9150034 :EIG00041: 1.2863463 1.3448231 1.3572668 1.3694909 1.3755254 :EIG00046: 1.3796525 1.3796525 1.4297716 1.4671757 1.4671757 :EIG00051: 1.5864161 1.5864161 1.6774096 1.7094435 1.8899887 :EIG00056: 1.9657885 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082681 0.146908 2.00000000 :BAN00023: 23 0.101145 0.159729 2.00000000 :BAN00024: 24 0.121925 0.179537 2.00000000 :BAN00025: 25 0.157506 0.241843 2.00000000 :BAN00026: 26 0.202997 0.289269 2.00000000 :BAN00027: 27 0.223894 0.300977 2.00000000 :BAN00028: 28 0.226098 0.330586 1.99928062 :BAN00029: 29 0.270068 0.359470 1.92620655 :BAN00030: 30 0.270068 0.359470 1.85892470 :BAN00031: 31 0.307460 0.454415 0.11882513 :BAN00032: 32 0.307726 0.455621 0.09676300 :BAN00033: 33 0.393959 0.527848 0.00000000 :BAN00034: 34 0.393959 0.527848 0.00000000 :BAN00035: 35 0.588042 0.851771 0.00000000 :BAN00036: 36 0.695212 0.862261 0.00000000 :BAN00037: 37 0.771459 0.970853 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83035 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049346 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4379 6.1834 0.0345 2.1280 4.3099 0.0000 1.3833 1.2363 1.2386 2.3251 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0517 0.3906 0.1034 6.1273 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.556858 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643776 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0436 0.0108 0.7443 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7295 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: 0.1027 0.0780 2.1693 0.0996 0.0617 0.2135 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.462522 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.165938167 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5277966564 = 26.1890654226 sum_i Sigma_oo(i)*n(i)/2= 81.94897077 *n/2= 81.9774590677 :EORB -0.654088367466 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460195791 Ry :2S 001: 2S -59.384724327 Ry :2PP001: 2P* -51.086869281 Ry :2P 001: 2P -50.169452649 Ry :3S 001: 3S -6.055561664 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.155 0.000 0.000 -1423.155 :1S 002: 1S -918.028491484 Ry :2S 002: 2S -117.294161218 Ry :2PP002: 2P* -105.141759389 Ry :2P 002: 2P -102.072377481 Ry :3S 002: 3S -14.906900950 Ry :3PP002: 3P* -10.751598587 Ry :3P 002: 3P -10.320037773 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799839 0.000000 14883.075525 14888.875364 :RTO002: 2 54.280297 0.000000 39112.309381 39166.589678 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6137147 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484127 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433784 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166599 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485965 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430735 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004114 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002737 :DIS : CHARGE DISTANCE ( 0.0004114 for atom 1 spin 1) 0.0003426 :BIG check (qbig,qrms,qtot) 0.137D-03 0.247D-03 0.343D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77559 DISTAN 0.648D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.264D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.237D+01 :INFO : Block 2 0.714D+00 :INFO : Block 3 0.108D+01 :INFO : Dynamic rescale 0.346D+01 :INFO : Number of Memory Steps 8 Skipping 285 :INFO : Reduction 0.7887 Expected 0.0469 Next 0.0521 All 0.7828 :INFO : Bounds 0.640D-01 0.200D+00 0.192D+01 0.640D-01 :DIRM : MEMORY 8/8 RESCALE 3.465 RED 0.789 PRED 0.047 NEXT 0.052 :INFO : DMIXM and Projections 0.640D-01 0.521D-01 :DIRP : |BROYD|= 0.878D-04 |PRATT|= 0.726D-04 ANGLE= 27.0 DEGREES :DIRB : |BROYD|= 0.427D-03 |PRATT|= 0.329D-03 ANGLE= 22.6 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166440 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485903 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430877 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626662 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.871 0.000 0.000 366.871 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.871 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.871000000 partial forces ------- FeSe.scf0 -------- --------- :ITE309:309. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.47174 *10**21 V / m**2 V20 TOT/SRF= 0.40854 -0.05021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23587 0.00000 0.00000 -0.23587 0.00000 0.00000 0.00000 -0.23587 0.00000 0.00000 -0.23587 0.00000 0.00000 0.00000 0.47174 0.00000 0.00000 0.47174 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.44822 *10**21 V / m**2 V20 TOT/SRF= -3.85228 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22411 0.00000 0.00000 2.22411 0.00000 0.00000 0.00000 2.22411 0.00000 0.00000 2.22411 0.00000 0.00000 0.00000 -4.44822 0.00000 0.00000 -4.44822 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.985 0.000 0.000 1789.985 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492123E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492123E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460455E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460455E-03 :DEN : DENSITY INTEGRALS = -6223.871406 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65658 0.65093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42488 -0.65658 -0.76830 v5,v5c,v5x 0.17179 0.65093 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75320 -0.67780 v5,v5c,v5x 0.07540 0.75320 -0.67780 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692877 -3.5692877 -3.5608121 -3.5608121 -3.5574094 :EIG00006: -3.5555281 -3.1244526 -3.1243921 -3.1239439 -3.1239230 :EIG00011: -3.1234410 -3.1234410 -3.1233935 -3.1233935 -3.1227036 :EIG00016: -3.1226603 -0.6613498 -0.5701520 -0.0390310 0.0791170 :EIG00021: 0.0955355 0.0955355 0.1524445 0.1593151 0.1593151 :EIG00026: 0.2854314 0.2878924 0.3305891 0.3456211 0.3456211 :EIG00031: 0.3796359 0.4271793 0.5278523 0.5278523 0.5880422 :EIG00036: 0.7364413 0.7983602 0.8923319 0.8923319 0.9150048 :EIG00041: 1.2863492 1.3448254 1.3572691 1.3694935 1.3755255 :EIG00046: 1.3796503 1.3796503 1.4297722 1.4671786 1.4671786 :EIG00051: 1.5864190 1.5864190 1.6774100 1.7094439 1.8899896 :EIG00056: 1.9657903 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082683 0.146911 2.00000000 :BAN00023: 23 0.101147 0.159730 2.00000000 :BAN00024: 24 0.121926 0.179538 2.00000000 :BAN00025: 25 0.157508 0.241845 2.00000000 :BAN00026: 26 0.202999 0.289271 2.00000000 :BAN00027: 27 0.223894 0.300980 2.00000000 :BAN00028: 28 0.226098 0.330589 1.99927652 :BAN00029: 29 0.270070 0.359471 1.92620872 :BAN00030: 30 0.270070 0.359471 1.85892817 :BAN00031: 31 0.307462 0.454418 0.11882404 :BAN00032: 32 0.307728 0.455624 0.09676255 :BAN00033: 33 0.393963 0.527852 0.00000000 :BAN00034: 34 0.393963 0.527852 0.00000000 :BAN00035: 35 0.588042 0.851772 0.00000000 :BAN00036: 36 0.695213 0.862263 0.00000000 :BAN00037: 37 0.771461 0.970854 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83035 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049352 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4379 6.1834 0.0345 2.1280 4.3099 0.0000 1.3833 1.2363 1.2386 2.3251 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0517 0.3906 0.1034 6.1273 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.556321 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643761 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0436 0.0108 0.7443 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7295 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: 0.1027 0.0780 2.1693 0.0996 0.0617 0.2135 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.462553 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.165683700 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5277966564 = 26.1890654226 sum_i Sigma_oo(i)*n(i)/2= 81.94897077 *n/2= 81.9774590677 :EORB -0.654088367466 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460185522 Ry :2S 001: 2S -59.384712751 Ry :2PP001: 2P* -51.086857732 Ry :2P 001: 2P -50.169441100 Ry :3S 001: 3S -6.055557117 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.109 0.000 0.000 -1423.109 :1S 002: 1S -918.028483787 Ry :2S 002: 2S -117.294154512 Ry :2PP002: 2P* -105.141752602 Ry :2P 002: 2P -102.072370705 Ry :3S 002: 3S -14.906893113 Ry :3PP002: 3P* -10.751590758 Ry :3P 002: 3P -10.320029923 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799900 0.000000 14883.075429 14888.875329 :RTO002: 2 54.280202 0.000000 39112.309398 39166.589600 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6137313 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484188 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433640 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166440 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485903 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430877 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003655 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002484 :DIS : CHARGE DISTANCE ( 0.0003655 for atom 1 spin 1) 0.0003070 :BIG check (qbig,qrms,qtot) 0.122D-03 0.221D-03 0.307D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77560 DISTAN 0.581D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.234D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.264D+01 :INFO : Block 2 0.709D+00 :INFO : Block 3 0.108D+01 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 286 :INFO : Reduction 0.8910 Expected 0.0521 Next 0.1100 All 0.8863 :INFO : Bounds 0.722D-01 0.200D+00 0.909D+00 0.722D-01 :DIRM : MEMORY 8/8 RESCALE 3.891 RED 0.891 PRED 0.052 NEXT 0.110 :INFO : DMIXM and Projections 0.722D-01 0.110D+00 :DIRP : |BROYD|= 0.729D-03 |PRATT|= 0.824D-04 ANGLE= 27.6 DEGREES :DIRB : |BROYD|= 0.334D-02 |PRATT|= 0.331D-03 ANGLE= 21.1 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6165351 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485260 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432064 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626663 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.876 0.000 0.000 366.876 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.876 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.876000000 partial forces ------- FeSe.scf0 -------- --------- :ITE310:310. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31463E+00 :EFG001: EFG = 0.47528 *10**21 V / m**2 V20 TOT/SRF= 0.41161 -0.05034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23764 0.00000 0.00000 -0.23764 0.00000 0.00000 0.00000 -0.23764 0.00000 0.00000 -0.23764 0.00000 0.00000 0.00000 0.47528 0.00000 0.00000 0.47528 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.43320 *10**21 V / m**2 V20 TOT/SRF= -3.83927 0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21660 0.00000 0.00000 2.21660 0.00000 0.00000 0.00000 2.21660 0.00000 0.00000 2.21660 0.00000 0.00000 0.00000 -4.43320 0.00000 0.00000 -4.43320 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.079 0.000 0.000 1790.079 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491929E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491929E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458820E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458820E-03 :DEN : DENSITY INTEGRALS = -6223.876997 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65662 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65662 -0.76830 v5,v5c,v5x 0.17183 0.65097 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75318 -0.67779 v5,v5c,v5x 0.07539 0.75318 -0.67779 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692656 -3.5692656 -3.5607895 -3.5607895 -3.5573982 :EIG00006: -3.5555168 -3.1243854 -3.1243249 -3.1238769 -3.1238560 :EIG00011: -3.1233777 -3.1233777 -3.1233301 -3.1233301 -3.1226412 :EIG00016: -3.1225979 -0.6613295 -0.5701242 -0.0390287 0.0791158 :EIG00021: 0.0955405 0.0955405 0.1524425 0.1593279 0.1593279 :EIG00026: 0.2854412 0.2879074 0.3306000 0.3456265 0.3456265 :EIG00031: 0.3796512 0.4272015 0.5278796 0.5278796 0.5880443 :EIG00036: 0.7364481 0.7983674 0.8923291 0.8923291 0.9150138 :EIG00041: 1.2863711 1.3448392 1.3572863 1.3695127 1.3755248 :EIG00046: 1.3796290 1.3796290 1.4297766 1.4671994 1.4671994 :EIG00051: 1.5864408 1.5864408 1.6774070 1.7094449 1.8899925 :EIG00056: 1.9658013 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082690 0.146926 2.00000000 :BAN00023: 23 0.101154 0.159728 2.00000000 :BAN00024: 24 0.121933 0.179548 2.00000000 :BAN00025: 25 0.157521 0.241846 2.00000000 :BAN00026: 26 0.203003 0.289281 2.00000000 :BAN00027: 27 0.223889 0.300998 2.00000000 :BAN00028: 28 0.226087 0.330600 1.99925821 :BAN00029: 29 0.270074 0.359475 1.92621951 :BAN00030: 30 0.270074 0.359475 1.85896011 :BAN00031: 31 0.307466 0.454439 0.11880908 :BAN00032: 32 0.307731 0.455645 0.09675309 :BAN00033: 33 0.393979 0.527880 0.00000000 :BAN00034: 34 0.393979 0.527880 0.00000000 :BAN00035: 35 0.588044 0.851775 0.00000000 :BAN00036: 36 0.695222 0.862275 0.00000000 :BAN00037: 37 0.771473 0.970863 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83036 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42135 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049454 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1834 0.0345 2.1280 4.3100 0.0000 1.3834 1.2363 1.2385 2.3252 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3906 0.1034 6.1273 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.552311 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643619 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0436 0.0108 0.7442 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0780 2.1691 0.0996 0.0618 0.2134 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.462533 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.163907447 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5277966564 = 26.1890654226 sum_i Sigma_oo(i)*n(i)/2= 81.94897077 *n/2= 81.9774590677 :EORB -0.654088367466 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460123838 Ry :2S 001: 2S -59.384638173 Ry :2PP001: 2P* -51.086783781 Ry :2P 001: 2P -50.169367115 Ry :3S 001: 3S -6.055533782 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.032 0.000 0.000 -1423.032 :1S 002: 1S -918.028417517 Ry :2S 002: 2S -117.294095754 Ry :2PP002: 2P* -105.141693213 Ry :2P 002: 2P -102.072311406 Ry :3S 002: 3S -14.906827045 Ry :3PP002: 3P* -10.751524783 Ry :3P 002: 3P -10.319963833 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800421 0.000000 14883.074783 14888.875204 :RTO002: 2 54.279412 0.000000 39112.309648 39166.589060 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138114 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485211 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432216 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6165351 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485260 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432064 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000369 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000256 :DIS : CHARGE DISTANCE ( 0.0000369 for atom 1 spin 1) 0.0000313 :BIG check (qbig,qrms,qtot) 0.123D-04 0.225D-04 0.313D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77569 DISTAN 0.779D-04 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.211D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.259D+01 :INFO : Block 2 0.720D+00 :INFO : Block 3 0.104D+01 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 287 :INFO : Reduction 0.1144 Expected 0.1100 Next 0.8642 All 0.0936 :INFO : Bounds 0.144D+00 0.200D+00 0.116D+00 0.116D+00 :DIRM : MEMORY 8/8 RESCALE 3.805 RED 0.114 PRED 0.110 NEXT 0.864 :INFO : DMIXM and Projections 0.116D+00 0.864D+00 :DIRP : |BROYD|= 0.310D-04 |PRATT|= 0.173D-04 ANGLE= 39.0 DEGREES :DIRB : |BROYD|= 0.941D-04 |PRATT|= 0.496D-04 ANGLE= 32.9 DEGREES MSEC1 MIXING SCHEME WITH 0.116 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6165326 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485239 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432098 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.626683 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.047 0.000 0.000 367.047 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.047 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.047000000 partial forces ------- FeSe.scf0 -------- --------- :ITE311:311. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31463E+00 :EFG001: EFG = 0.47506 *10**21 V / m**2 V20 TOT/SRF= 0.41141 -0.05034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23753 0.00000 0.00000 -0.23753 0.00000 0.00000 0.00000 -0.23753 0.00000 0.00000 -0.23753 0.00000 0.00000 0.00000 0.47506 0.00000 0.00000 0.47506 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.43270 *10**21 V / m**2 V20 TOT/SRF= -3.83883 0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21635 0.00000 0.00000 2.21635 0.00000 0.00000 0.00000 2.21635 0.00000 0.00000 2.21635 0.00000 0.00000 0.00000 -4.43270 0.00000 0.00000 -4.43270 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.966 0.000 0.000 1789.966 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491875E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491875E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458752E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458752E-03 :DEN : DENSITY INTEGRALS = -6223.876741 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65662 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65662 -0.76830 v5,v5c,v5x 0.17183 0.65097 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75318 -0.67779 v5,v5c,v5x 0.07539 0.75318 -0.67779 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692659 -3.5692659 -3.5607898 -3.5607898 -3.5573997 :EIG00006: -3.5555183 -3.1243867 -3.1243262 -3.1238782 -3.1238573 :EIG00011: -3.1233792 -3.1233792 -3.1233316 -3.1233316 -3.1226427 :EIG00016: -3.1225994 -0.6613286 -0.5701232 -0.0390285 0.0791160 :EIG00021: 0.0955406 0.0955406 0.1524427 0.1593284 0.1593284 :EIG00026: 0.2854404 0.2879066 0.3306000 0.3456260 0.3456260 :EIG00031: 0.3796511 0.4272014 0.5278796 0.5278796 0.5880448 :EIG00036: 0.7364484 0.7983674 0.8923294 0.8923294 0.9150139 :EIG00041: 1.2863709 1.3448393 1.3572867 1.3695129 1.3755247 :EIG00046: 1.3796294 1.3796294 1.4297770 1.4671996 1.4671996 :EIG00051: 1.5864408 1.5864408 1.6774071 1.7094450 1.8899929 :EIG00056: 1.9658014 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082690 0.146927 2.00000000 :BAN00023: 23 0.101154 0.159728 2.00000000 :BAN00024: 24 0.121933 0.179548 2.00000000 :BAN00025: 25 0.157521 0.241846 2.00000000 :BAN00026: 26 0.203003 0.289280 2.00000000 :BAN00027: 27 0.223889 0.300997 2.00000000 :BAN00028: 28 0.226087 0.330600 1.99925654 :BAN00029: 29 0.270073 0.359475 1.92622015 :BAN00030: 30 0.270073 0.359475 1.85896133 :BAN00031: 31 0.307465 0.454439 0.11880929 :BAN00032: 32 0.307731 0.455645 0.09675269 :BAN00033: 33 0.393978 0.527880 0.00000000 :BAN00034: 34 0.393978 0.527880 0.00000000 :BAN00035: 35 0.588045 0.851776 0.00000000 :BAN00036: 36 0.695221 0.862275 0.00000000 :BAN00037: 37 0.771473 0.970864 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83036 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048957 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1829 0.0345 2.1280 4.3100 0.0000 1.3808 1.2377 1.2389 2.3255 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0518 0.3907 0.1033 6.1267 0.2526 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.659596 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.644016 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184110.0436 0.0108 0.7442 1.4398 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0780 2.1695 0.0996 0.0617 0.2135 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.431434 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.162629085 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.53276464 = 26.189607547 sum_i Sigma_oo(i)*n(i)/2= 81.9527065474 *n/2= 82.0005943435 :EORB -0.65675891038 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460128972 Ry :2S 001: 2S -59.384641224 Ry :2PP001: 2P* -51.086787110 Ry :2P 001: 2P -50.169370419 Ry :3S 001: 3S -6.055534548 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.960 0.000 0.000 -1422.960 :1S 002: 1S -918.028424461 Ry :2S 002: 2S -117.294101649 Ry :2PP002: 2P* -105.141699364 Ry :2P 002: 2P -102.072317521 Ry :3S 002: 3S -14.906828558 Ry :3PP002: 3P* -10.751526283 Ry :3P 002: 3P -10.319965247 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800562 0.000000 14883.074885 14888.875447 :RTO002: 2 54.281089 0.000000 39112.309735 39166.590823 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140123 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480238 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6436184 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6165326 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485239 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432098 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003945 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003671 :DIS : CHARGE DISTANCE ( 0.0003945 for atom 1 spin 1) 0.0003808 :BIG check (qbig,qrms,qtot) 0.131D-03 0.269D-03 0.381D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77570 DISTAN 0.118D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.440D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.259D+01 :INFO : Block 2 0.717D+00 :INFO : Block 3 0.105D+01 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 288 :INFO : Reduction 18.2011 Expected 0.8642 Next 0.0479 All 20.2222 :INFO : Bounds 0.579D-01 0.200D+00 0.209D+01 0.579D-01 :DIRM : MEMORY 8/8 RESCALE 3.808 RED 18.201 PRED 0.864 NEXT 0.048 :INFO : DMIXM and Projections 0.579D-01 0.479D-01 :DIRP : |BROYD|= 0.223D-04 |PRATT|= 0.131D-03 ANGLE= 115.2 DEGREES :DIRB : |BROYD|= 0.590D-04 |PRATT|= 0.502D-03 ANGLE= 98.6 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6165340 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485251 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432079 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628043 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.006 0.000 0.000 367.006 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.006 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.006000000 partial forces ------- FeSe.scf0 -------- --------- :ITE312:312. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31463E+00 :EFG001: EFG = 0.47515 *10**21 V / m**2 V20 TOT/SRF= 0.41149 -0.05034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23757 0.00000 0.00000 -0.23757 0.00000 0.00000 0.00000 -0.23757 0.00000 0.00000 -0.23757 0.00000 0.00000 0.00000 0.47515 0.00000 0.00000 0.47515 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.43284 *10**21 V / m**2 V20 TOT/SRF= -3.83896 0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21642 0.00000 0.00000 2.21642 0.00000 0.00000 0.00000 2.21642 0.00000 0.00000 2.21642 0.00000 0.00000 0.00000 -4.43284 0.00000 0.00000 -4.43284 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.056 0.000 0.000 1790.056 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491976E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491976E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458817E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458817E-03 :DEN : DENSITY INTEGRALS = -6223.876913 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65662 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65662 -0.76830 v5,v5c,v5x 0.17183 0.65097 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75318 -0.67779 v5,v5c,v5x 0.07539 0.75318 -0.67779 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692656 -3.5692656 -3.5607895 -3.5607895 -3.5573984 :EIG00006: -3.5555170 -3.1243859 -3.1243254 -3.1238773 -3.1238564 :EIG00011: -3.1233782 -3.1233782 -3.1233307 -3.1233307 -3.1226417 :EIG00016: -3.1225985 -0.6613292 -0.5701239 -0.0390286 0.0791158 :EIG00021: 0.0955406 0.0955406 0.1524425 0.1593281 0.1593281 :EIG00026: 0.2854411 0.2879073 0.3306000 0.3456264 0.3456264 :EIG00031: 0.3796512 0.4272015 0.5278797 0.5278797 0.5880443 :EIG00036: 0.7364481 0.7983674 0.8923292 0.8923292 0.9150138 :EIG00041: 1.2863711 1.3448392 1.3572864 1.3695128 1.3755247 :EIG00046: 1.3796290 1.3796290 1.4297767 1.4671994 1.4671994 :EIG00051: 1.5864408 1.5864408 1.6774066 1.7094449 1.8899924 :EIG00056: 1.9658014 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082690 0.146926 2.00000000 :BAN00023: 23 0.101154 0.159728 2.00000000 :BAN00024: 24 0.121933 0.179548 2.00000000 :BAN00025: 25 0.157521 0.241846 2.00000000 :BAN00026: 26 0.203003 0.289280 2.00000000 :BAN00027: 27 0.223889 0.300998 2.00000000 :BAN00028: 28 0.226087 0.330600 1.99925801 :BAN00029: 29 0.270074 0.359475 1.92621960 :BAN00030: 30 0.270074 0.359475 1.85896032 :BAN00031: 31 0.307466 0.454439 0.11880907 :BAN00032: 32 0.307731 0.455645 0.09675300 :BAN00033: 33 0.393979 0.527880 0.00000000 :BAN00034: 34 0.393979 0.527880 0.00000000 :BAN00035: 35 0.588044 0.851775 0.00000000 :BAN00036: 36 0.695221 0.862275 0.00000000 :BAN00037: 37 0.771473 0.970863 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83036 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048953 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1829 0.0345 2.1280 4.3100 0.0000 1.3808 1.2377 1.2389 2.3254 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0518 0.3907 0.1033 6.1267 0.2526 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.659915 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.644018 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184110.0436 0.0108 0.7442 1.4398 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0780 2.1695 0.0996 0.0617 0.2135 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.431430 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.162605334 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.53276464 = 26.189607547 sum_i Sigma_oo(i)*n(i)/2= 81.9527065474 *n/2= 82.0005943435 :EORB -0.65675891038 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460125289 Ry :2S 001: 2S -59.384638855 Ry :2PP001: 2P* -51.086784563 Ry :2P 001: 2P -50.169367888 Ry :3S 001: 3S -6.055533863 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.018 0.000 0.000 -1423.018 :1S 002: 1S -918.028420210 Ry :2S 002: 2S -117.294097983 Ry :2PP002: 2P* -105.141695548 Ry :2P 002: 2P -102.072313726 Ry :3S 002: 3S -14.906827599 Ry :3PP002: 3P* -10.751525333 Ry :3P 002: 3P -10.319964351 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800562 0.000000 14883.074809 14888.875371 :RTO002: 2 54.281105 0.000000 39112.309686 39166.590790 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140152 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480198 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6436210 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6165340 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485251 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432079 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003959 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003724 :DIS : CHARGE DISTANCE ( 0.0003959 for atom 1 spin 1) 0.0003841 :BIG check (qbig,qrms,qtot) 0.132D-03 0.272D-03 0.384D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77569 DISTAN 0.119D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.442D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.257D+01 :INFO : Block 2 0.715D+00 :INFO : Block 3 0.106D+01 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 289 :INFO : Reduction 1.0049 Expected 0.0479 Next 0.0315 All 1.0032 :INFO : Bounds 0.577D-01 0.200D+00 0.317D+01 0.577D-01 :DIRM : MEMORY 8/8 RESCALE 3.787 RED 1.005 PRED 0.048 NEXT 0.032 :INFO : DMIXM and Projections 0.577D-01 0.315D-01 :DIRP : |BROYD|= 0.722D-04 |PRATT|= 0.131D-03 ANGLE= 71.8 DEGREES :DIRB : |BROYD|= 0.152D-03 |PRATT|= 0.502D-03 ANGLE= 80.5 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6165277 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485239 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432122 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628042 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.038 0.000 0.000 367.038 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.038 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.038000000 partial forces ------- FeSe.scf0 -------- --------- :ITE313:313. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31463E+00 :EFG001: EFG = 0.47465 *10**21 V / m**2 V20 TOT/SRF= 0.41106 -0.05034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23733 0.00000 0.00000 -0.23733 0.00000 0.00000 0.00000 -0.23733 0.00000 0.00000 -0.23733 0.00000 0.00000 0.00000 0.47465 0.00000 0.00000 0.47465 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.43325 *10**21 V / m**2 V20 TOT/SRF= -3.83931 0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21662 0.00000 0.00000 2.21662 0.00000 0.00000 0.00000 2.21662 0.00000 0.00000 2.21662 0.00000 0.00000 0.00000 -4.43325 0.00000 0.00000 -4.43325 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.842 0.000 0.000 1789.842 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491523E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491523E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458669E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458669E-03 :DEN : DENSITY INTEGRALS = -6223.876622 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65662 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65662 -0.76830 v5,v5c,v5x 0.17183 0.65097 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75318 -0.67779 v5,v5c,v5x 0.07539 0.75318 -0.67779 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692654 -3.5692654 -3.5607893 -3.5607893 -3.5574007 :EIG00006: -3.5555193 -3.1243873 -3.1243268 -3.1238787 -3.1238578 :EIG00011: -3.1233797 -3.1233797 -3.1233322 -3.1233322 -3.1226432 :EIG00016: -3.1226000 -0.6613275 -0.5701220 -0.0390282 0.0791166 :EIG00021: 0.0955410 0.0955410 0.1524432 0.1593292 0.1593292 :EIG00026: 0.2854400 0.2879064 0.3306007 0.3456259 0.3456259 :EIG00031: 0.3796519 0.4272019 0.5278800 0.5278800 0.5880457 :EIG00036: 0.7364492 0.7983677 0.8923297 0.8923297 0.9150143 :EIG00041: 1.2863712 1.3448403 1.3572874 1.3695133 1.3755248 :EIG00046: 1.3796299 1.3796299 1.4297775 1.4672003 1.4672003 :EIG00051: 1.5864414 1.5864414 1.6774082 1.7094453 1.8899938 :EIG00056: 1.9658018 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082691 0.146928 2.00000000 :BAN00023: 23 0.101155 0.159729 2.00000000 :BAN00024: 24 0.121933 0.179549 2.00000000 :BAN00025: 25 0.157522 0.241847 2.00000000 :BAN00026: 26 0.203003 0.289279 2.00000000 :BAN00027: 27 0.223890 0.300997 2.00000000 :BAN00028: 28 0.226086 0.330601 1.99925404 :BAN00029: 29 0.270073 0.359475 1.92622117 :BAN00030: 30 0.270073 0.359475 1.85896282 :BAN00031: 31 0.307465 0.454439 0.11880955 :BAN00032: 32 0.307730 0.455645 0.09675241 :BAN00033: 33 0.393978 0.527880 0.00000000 :BAN00034: 34 0.393978 0.527880 0.00000000 :BAN00035: 35 0.588046 0.851776 0.00000000 :BAN00036: 36 0.695222 0.862275 0.00000000 :BAN00037: 37 0.771474 0.970864 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83036 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048961 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1829 0.0345 2.1280 4.3100 0.0000 1.3808 1.2377 1.2389 2.3255 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0518 0.3907 0.1033 6.1267 0.2526 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.659157 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.644012 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184110.0436 0.0108 0.7442 1.4398 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0780 2.1695 0.0996 0.0617 0.2135 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.431438 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.162627204 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.53276464 = 26.189607547 sum_i Sigma_oo(i)*n(i)/2= 81.9527065474 *n/2= 82.0005943435 :EORB -0.65675891038 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460131561 Ry :2S 001: 2S -59.384642543 Ry :2PP001: 2P* -51.086788586 Ry :2P 001: 2P -50.169371882 Ry :3S 001: 3S -6.055534550 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.872 0.000 0.000 -1422.872 :1S 002: 1S -918.028428764 Ry :2S 002: 2S -117.294105407 Ry :2PP002: 2P* -105.141703278 Ry :2P 002: 2P -102.072321414 Ry :3S 002: 3S -14.906829197 Ry :3PP002: 3P* -10.751526909 Ry :3P 002: 3P -10.319965810 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800568 0.000000 14883.074950 14888.875518 :RTO002: 2 54.281073 0.000000 39112.309747 39166.590820 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140114 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480278 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6436150 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6165277 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485239 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432122 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003927 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003603 :DIS : CHARGE DISTANCE ( 0.0003927 for atom 1 spin 1) 0.0003765 :BIG check (qbig,qrms,qtot) 0.131D-03 0.266D-03 0.377D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77570 DISTAN 0.117D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.439D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.256D+01 :INFO : Block 2 0.712D+00 :INFO : Block 3 0.107D+01 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 290 :INFO : Reduction 0.9889 Expected 0.0315 Next 0.0284 All 0.9926 :INFO : Bounds 0.581D-01 0.200D+00 0.352D+01 0.581D-01 :DIRM : MEMORY 8/8 RESCALE 3.767 RED 0.989 PRED 0.032 NEXT 0.028 :INFO : DMIXM and Projections 0.581D-01 0.284D-01 :DIRP : |BROYD|= 0.696D-04 |PRATT|= 0.129D-03 ANGLE= 86.7 DEGREES :DIRB : |BROYD|= 0.108D-03 |PRATT|= 0.501D-03 ANGLE= 76.8 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6165218 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485272 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432119 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628044 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.970 0.000 0.000 366.970 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.970 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.970000000 partial forces ------- FeSe.scf0 -------- --------- :ITE314:314. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31463E+00 :EFG001: EFG = 0.47399 *10**21 V / m**2 V20 TOT/SRF= 0.41049 -0.05034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23700 0.00000 0.00000 -0.23700 0.00000 0.00000 0.00000 -0.23700 0.00000 0.00000 -0.23700 0.00000 0.00000 0.00000 0.47399 0.00000 0.00000 0.47399 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.43484 *10**21 V / m**2 V20 TOT/SRF= -3.84068 0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21742 0.00000 0.00000 2.21742 0.00000 0.00000 0.00000 2.21742 0.00000 0.00000 2.21742 0.00000 0.00000 0.00000 -4.43484 0.00000 0.00000 -4.43484 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.779 0.000 0.000 1789.779 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491013E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491013E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458647E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458647E-03 :DEN : DENSITY INTEGRALS = -6223.876696 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65662 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65662 -0.76830 v5,v5c,v5x 0.17183 0.65097 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75318 -0.67779 v5,v5c,v5x 0.07539 0.75318 -0.67779 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692641 -3.5692641 -3.5607880 -3.5607880 -3.5574002 :EIG00006: -3.5555187 -3.1243871 -3.1243266 -3.1238786 -3.1238577 :EIG00011: -3.1233794 -3.1233794 -3.1233319 -3.1233319 -3.1226428 :EIG00016: -3.1225996 -0.6613269 -0.5701214 -0.0390277 0.0791173 :EIG00021: 0.0955417 0.0955417 0.1524441 0.1593298 0.1593298 :EIG00026: 0.2854406 0.2879071 0.3306019 0.3456265 0.3456265 :EIG00031: 0.3796532 0.4272028 0.5278808 0.5278808 0.5880463 :EIG00036: 0.7364499 0.7983685 0.8923301 0.8923301 0.9150147 :EIG00041: 1.2863719 1.3448419 1.3572881 1.3695139 1.3755253 :EIG00046: 1.3796304 1.3796304 1.4297777 1.4672011 1.4672011 :EIG00051: 1.5864423 1.5864423 1.6774095 1.7094455 1.8899946 :EIG00056: 1.9658024 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082691 0.146929 2.00000000 :BAN00023: 23 0.101155 0.159730 2.00000000 :BAN00024: 24 0.121934 0.179550 2.00000000 :BAN00025: 25 0.157523 0.241847 2.00000000 :BAN00026: 26 0.203004 0.289280 2.00000000 :BAN00027: 27 0.223890 0.300998 2.00000000 :BAN00028: 28 0.226087 0.330602 1.99925208 :BAN00029: 29 0.270074 0.359475 1.92622204 :BAN00030: 30 0.270074 0.359475 1.85896356 :BAN00031: 31 0.307466 0.454440 0.11880975 :BAN00032: 32 0.307731 0.455646 0.09675256 :BAN00033: 33 0.393979 0.527881 0.00000000 :BAN00034: 34 0.393979 0.527881 0.00000000 :BAN00035: 35 0.588046 0.851777 0.00000000 :BAN00036: 36 0.695223 0.862276 0.00000000 :BAN00037: 37 0.771475 0.970865 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83036 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048960 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1829 0.0345 2.1280 4.3100 0.0000 1.3808 1.2377 1.2389 2.3255 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0518 0.3907 0.1033 6.1267 0.2526 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.658916 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.644012 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184110.0436 0.0108 0.7442 1.4398 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0780 2.1695 0.0996 0.0617 0.2135 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.431394 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.162589668 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.53276464 = 26.189607547 sum_i Sigma_oo(i)*n(i)/2= 81.9527065474 *n/2= 82.0005943435 :EORB -0.65675891038 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460129883 Ry :2S 001: 2S -59.384641157 Ry :2PP001: 2P* -51.086787140 Ry :2P 001: 2P -50.169370440 Ry :3S 001: 3S -6.055533453 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.816 0.000 0.000 -1422.816 :1S 002: 1S -918.028428762 Ry :2S 002: 2S -117.294105537 Ry :2PP002: 2P* -105.141703401 Ry :2P 002: 2P -102.072321537 Ry :3S 002: 3S -14.906828958 Ry :3PP002: 3P* -10.751526662 Ry :3P 002: 3P -10.319965552 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800572 0.000000 14883.074932 14888.875504 :RTO002: 2 54.281077 0.000000 39112.309659 39166.590736 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140139 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480269 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6436146 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6165218 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485272 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432119 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003944 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003597 :DIS : CHARGE DISTANCE ( 0.0003944 for atom 1 spin 1) 0.0003771 :BIG check (qbig,qrms,qtot) 0.131D-03 0.267D-03 0.377D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77570 DISTAN 0.117D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.437D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.254D+01 :INFO : Block 2 0.710D+00 :INFO : Block 3 0.108D+01 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 291 :INFO : Reduction 0.9973 Expected 0.0284 Next 0.0282 All 0.9964 :INFO : Bounds 0.583D-01 0.200D+00 0.354D+01 0.583D-01 :DIRM : MEMORY 8/8 RESCALE 3.747 RED 0.997 PRED 0.028 NEXT 0.028 :INFO : DMIXM and Projections 0.583D-01 0.282D-01 :DIRP : |BROYD|= 0.498D-05 |PRATT|= 0.129D-03 ANGLE= 93.4 DEGREES :DIRB : |BROYD|= 0.845D-05 |PRATT|= 0.501D-03 ANGLE= 113.3 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6165221 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485270 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432119 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628045 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.963 0.000 0.000 366.963 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.963 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.963000000 partial forces ------- FeSe.scf0 -------- --------- :ITE315:315. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31463E+00 :EFG001: EFG = 0.47402 *10**21 V / m**2 V20 TOT/SRF= 0.41051 -0.05034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23701 0.00000 0.00000 -0.23701 0.00000 0.00000 0.00000 -0.23701 0.00000 0.00000 -0.23701 0.00000 0.00000 0.00000 0.47402 0.00000 0.00000 0.47402 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.43473 *10**21 V / m**2 V20 TOT/SRF= -3.84059 0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21736 0.00000 0.00000 2.21736 0.00000 0.00000 0.00000 2.21736 0.00000 0.00000 2.21736 0.00000 0.00000 0.00000 -4.43473 0.00000 0.00000 -4.43473 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.782 0.000 0.000 1789.782 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491051E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491051E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458652E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458652E-03 :DEN : DENSITY INTEGRALS = -6223.876676 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65662 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65662 -0.76830 v5,v5c,v5x 0.17183 0.65097 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75318 -0.67779 v5,v5c,v5x 0.07539 0.75318 -0.67779 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692642 -3.5692642 -3.5607880 -3.5607880 -3.5574001 :EIG00006: -3.5555187 -3.1243873 -3.1243268 -3.1238788 -3.1238579 :EIG00011: -3.1233796 -3.1233796 -3.1233321 -3.1233321 -3.1226431 :EIG00016: -3.1225998 -0.6613270 -0.5701215 -0.0390278 0.0791173 :EIG00021: 0.0955417 0.0955417 0.1524441 0.1593298 0.1593298 :EIG00026: 0.2854407 0.2879071 0.3306018 0.3456265 0.3456265 :EIG00031: 0.3796532 0.4272027 0.5278807 0.5278807 0.5880462 :EIG00036: 0.7364499 0.7983685 0.8923300 0.8923300 0.9150147 :EIG00041: 1.2863719 1.3448418 1.3572880 1.3695139 1.3755253 :EIG00046: 1.3796304 1.3796304 1.4297777 1.4672010 1.4672010 :EIG00051: 1.5864422 1.5864422 1.6774093 1.7094455 1.8899945 :EIG00056: 1.9658023 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082691 0.146928 2.00000000 :BAN00023: 23 0.101155 0.159730 2.00000000 :BAN00024: 24 0.121934 0.179550 2.00000000 :BAN00025: 25 0.157523 0.241847 2.00000000 :BAN00026: 26 0.203004 0.289280 2.00000000 :BAN00027: 27 0.223890 0.300998 2.00000000 :BAN00028: 28 0.226087 0.330602 1.99925227 :BAN00029: 29 0.270074 0.359475 1.92622197 :BAN00030: 30 0.270074 0.359475 1.85896340 :BAN00031: 31 0.307466 0.454440 0.11880977 :BAN00032: 32 0.307731 0.455646 0.09675259 :BAN00033: 33 0.393979 0.527881 0.00000000 :BAN00034: 34 0.393979 0.527881 0.00000000 :BAN00035: 35 0.588046 0.851777 0.00000000 :BAN00036: 36 0.695222 0.862276 0.00000000 :BAN00037: 37 0.771475 0.970865 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83036 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048960 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1829 0.0345 2.1280 4.3100 0.0000 1.3808 1.2377 1.2389 2.3255 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0518 0.3907 0.1033 6.1267 0.2526 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.658941 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.644012 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184110.0436 0.0108 0.7442 1.4398 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0780 2.1695 0.0996 0.0617 0.2135 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.431392 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.162595042 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.53276464 = 26.189607547 sum_i Sigma_oo(i)*n(i)/2= 81.9527065474 *n/2= 82.0005943435 :EORB -0.65675891038 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460130013 Ry :2S 001: 2S -59.384641254 Ry :2PP001: 2P* -51.086787243 Ry :2P 001: 2P -50.169370543 Ry :3S 001: 3S -6.055533477 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.819 0.000 0.000 -1422.819 :1S 002: 1S -918.028429238 Ry :2S 002: 2S -117.294105929 Ry :2PP002: 2P* -105.141703807 Ry :2P 002: 2P -102.072321941 Ry :3S 002: 3S -14.906829182 Ry :3PP002: 3P* -10.751526887 Ry :3P 002: 3P -10.319965773 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800572 0.000000 14883.074932 14888.875504 :RTO002: 2 54.281079 0.000000 39112.309671 39166.590750 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140141 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480264 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6436149 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6165221 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485270 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432119 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003947 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003600 :DIS : CHARGE DISTANCE ( 0.0003947 for atom 1 spin 1) 0.0003774 :BIG check (qbig,qrms,qtot) 0.132D-03 0.267D-03 0.377D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77570 DISTAN 0.117D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.437D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.252D+01 :INFO : Block 2 0.707D+00 :INFO : Block 3 0.109D+01 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 292 :INFO : Reduction 1.0005 Expected 0.0282 Next 0.0267 All 1.0006 :INFO : Bounds 0.583D-01 0.200D+00 0.375D+01 0.583D-01 :DIRM : MEMORY 8/8 RESCALE 3.726 RED 1.001 PRED 0.028 NEXT 0.027 :INFO : DMIXM and Projections 0.583D-01 0.267D-01 :DIRP : |BROYD|= 0.122D-04 |PRATT|= 0.128D-03 ANGLE= 101.5 DEGREES :DIRB : |BROYD|= 0.321D-04 |PRATT|= 0.501D-03 ANGLE= 130.2 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6165226 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485274 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432113 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628044 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.963 0.000 0.000 366.963 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.963 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.963000000 partial forces ------- FeSe.scf0 -------- --------- :ITE316:316. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31463E+00 :EFG001: EFG = 0.47390 *10**21 V / m**2 V20 TOT/SRF= 0.41041 -0.05034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23695 0.00000 0.00000 -0.23695 0.00000 0.00000 0.00000 -0.23695 0.00000 0.00000 -0.23695 0.00000 0.00000 0.00000 0.47390 0.00000 0.00000 0.47390 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.43450 *10**21 V / m**2 V20 TOT/SRF= -3.84039 0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21725 0.00000 0.00000 2.21725 0.00000 0.00000 0.00000 2.21725 0.00000 0.00000 2.21725 0.00000 0.00000 0.00000 -4.43450 0.00000 0.00000 -4.43450 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.783 0.000 0.000 1789.783 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491152E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491152E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458685E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458685E-03 :DEN : DENSITY INTEGRALS = -6223.876562 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65662 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65662 -0.76830 v5,v5c,v5x 0.17183 0.65097 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75318 -0.67779 v5,v5c,v5x 0.07539 0.75318 -0.67779 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692642 -3.5692642 -3.5607881 -3.5607881 -3.5573993 :EIG00006: -3.5555179 -3.1243888 -3.1243283 -3.1238803 -3.1238594 :EIG00011: -3.1233811 -3.1233811 -3.1233336 -3.1233336 -3.1226446 :EIG00016: -3.1226013 -0.6613273 -0.5701218 -0.0390278 0.0791172 :EIG00021: 0.0955418 0.0955418 0.1524441 0.1593297 0.1593297 :EIG00026: 0.2854412 0.2879074 0.3306017 0.3456268 0.3456268 :EIG00031: 0.3796530 0.4272023 0.5278806 0.5278806 0.5880460 :EIG00036: 0.7364497 0.7983686 0.8923300 0.8923300 0.9150148 :EIG00041: 1.2863716 1.3448415 1.3572878 1.3695136 1.3755252 :EIG00046: 1.3796305 1.3796305 1.4297777 1.4672007 1.4672007 :EIG00051: 1.5864419 1.5864419 1.6774088 1.7094455 1.8899941 :EIG00056: 1.9658022 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082692 0.146928 2.00000000 :BAN00023: 23 0.101155 0.159730 2.00000000 :BAN00024: 24 0.121934 0.179550 2.00000000 :BAN00025: 25 0.157523 0.241847 2.00000000 :BAN00026: 26 0.203004 0.289280 2.00000000 :BAN00027: 27 0.223890 0.300998 2.00000000 :BAN00028: 28 0.226087 0.330602 1.99925353 :BAN00029: 29 0.270074 0.359476 1.92622147 :BAN00030: 30 0.270074 0.359476 1.85896230 :BAN00031: 31 0.307466 0.454440 0.11880981 :BAN00032: 32 0.307732 0.455646 0.09675289 :BAN00033: 33 0.393979 0.527881 0.00000000 :BAN00034: 34 0.393979 0.527881 0.00000000 :BAN00035: 35 0.588046 0.851777 0.00000000 :BAN00036: 36 0.695222 0.862275 0.00000000 :BAN00037: 37 0.771475 0.970865 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83036 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048957 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1829 0.0345 2.1280 4.3100 0.0000 1.3808 1.2377 1.2389 2.3255 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0518 0.3907 0.1033 6.1267 0.2526 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.659231 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.644015 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184110.0436 0.0108 0.7442 1.4398 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0780 2.1695 0.0996 0.0617 0.2135 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.431433 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.162621686 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.53276464 = 26.189607547 sum_i Sigma_oo(i)*n(i)/2= 81.9527065474 *n/2= 82.0005943435 :EORB -0.65675891038 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460130298 Ry :2S 001: 2S -59.384641478 Ry :2PP001: 2P* -51.086787485 Ry :2P 001: 2P -50.169370783 Ry :3S 001: 3S -6.055533294 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.824 0.000 0.000 -1422.824 :1S 002: 1S -918.028432537 Ry :2S 002: 2S -117.294108668 Ry :2PP002: 2P* -105.141706650 Ry :2P 002: 2P -102.072324770 Ry :3S 002: 3S -14.906830705 Ry :3PP002: 3P* -10.751528407 Ry :3P 002: 3P -10.319967271 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800565 0.000000 14883.074924 14888.875489 :RTO002: 2 54.281087 0.000000 39112.309727 39166.590814 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140152 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480232 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6436176 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6165226 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485274 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432113 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003974 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003624 :DIS : CHARGE DISTANCE ( 0.0003974 for atom 1 spin 1) 0.0003799 :BIG check (qbig,qrms,qtot) 0.132D-03 0.269D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77570 DISTAN 0.117D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.439D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.250D+01 :INFO : Block 2 0.705D+00 :INFO : Block 3 0.110D+01 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 293 :INFO : Reduction 1.0038 Expected 0.0267 Next 0.0261 All 1.0045 :INFO : Bounds 0.580D-01 0.200D+00 0.384D+01 0.580D-01 :DIRM : MEMORY 8/8 RESCALE 3.707 RED 1.004 PRED 0.027 NEXT 0.026 :INFO : DMIXM and Projections 0.580D-01 0.261D-01 :DIRP : |BROYD|= 0.546D-05 |PRATT|= 0.127D-03 ANGLE= 121.4 DEGREES :DIRB : |BROYD|= 0.242D-04 |PRATT|= 0.501D-03 ANGLE= 143.8 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6165217 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485281 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432110 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628043 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.959 0.000 0.000 366.959 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.959 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.959000000 partial forces ------- FeSe.scf0 -------- --------- :ITE317:317. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31463E+00 :EFG001: EFG = 0.47368 *10**21 V / m**2 V20 TOT/SRF= 0.41022 -0.05034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23684 0.00000 0.00000 -0.23684 0.00000 0.00000 0.00000 -0.23684 0.00000 0.00000 -0.23684 0.00000 0.00000 0.00000 0.47368 0.00000 0.00000 0.47368 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.43456 *10**21 V / m**2 V20 TOT/SRF= -3.84044 0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21728 0.00000 0.00000 2.21728 0.00000 0.00000 0.00000 2.21728 0.00000 0.00000 2.21728 0.00000 0.00000 0.00000 -4.43456 0.00000 0.00000 -4.43456 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.793 0.000 0.000 1789.793 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491166E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491166E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458714E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458714E-03 :DEN : DENSITY INTEGRALS = -6223.876555 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65662 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65662 -0.76830 v5,v5c,v5x 0.17183 0.65097 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75318 -0.67779 v5,v5c,v5x 0.07539 0.75318 -0.67779 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692642 -3.5692642 -3.5607881 -3.5607881 -3.5573984 :EIG00006: -3.5555170 -3.1243891 -3.1243286 -3.1238806 -3.1238597 :EIG00011: -3.1233814 -3.1233814 -3.1233339 -3.1233339 -3.1226449 :EIG00016: -3.1226017 -0.6613274 -0.5701220 -0.0390278 0.0791172 :EIG00021: 0.0955420 0.0955420 0.1524440 0.1593297 0.1593297 :EIG00026: 0.2854418 0.2879079 0.3306017 0.3456272 0.3456272 :EIG00031: 0.3796530 0.4272023 0.5278808 0.5278808 0.5880459 :EIG00036: 0.7364496 0.7983688 0.8923299 0.8923299 0.9150150 :EIG00041: 1.2863716 1.3448415 1.3572877 1.3695136 1.3755252 :EIG00046: 1.3796305 1.3796305 1.4297776 1.4672007 1.4672007 :EIG00051: 1.5864418 1.5864418 1.6774085 1.7094455 1.8899938 :EIG00056: 1.9658022 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082692 0.146928 2.00000000 :BAN00023: 23 0.101155 0.159730 2.00000000 :BAN00024: 24 0.121934 0.179550 2.00000000 :BAN00025: 25 0.157523 0.241848 2.00000000 :BAN00026: 26 0.203004 0.289281 2.00000000 :BAN00027: 27 0.223890 0.300998 2.00000000 :BAN00028: 28 0.226088 0.330602 1.99925484 :BAN00029: 29 0.270074 0.359476 1.92622098 :BAN00030: 30 0.270074 0.359476 1.85896154 :BAN00031: 31 0.307467 0.454440 0.11880961 :BAN00032: 32 0.307732 0.455646 0.09675304 :BAN00033: 33 0.393980 0.527881 0.00000000 :BAN00034: 34 0.393980 0.527881 0.00000000 :BAN00035: 35 0.588046 0.851777 0.00000000 :BAN00036: 36 0.695222 0.862275 0.00000000 :BAN00037: 37 0.771475 0.970865 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83036 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048954 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1829 0.0345 2.1280 4.3100 0.0000 1.3808 1.2377 1.2389 2.3255 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0518 0.3907 0.1033 6.1267 0.2526 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.659456 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.644016 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184110.0436 0.0108 0.7442 1.4398 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0780 2.1695 0.0996 0.0617 0.2135 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.431442 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.162622072 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.53276464 = 26.189607547 sum_i Sigma_oo(i)*n(i)/2= 81.9527065474 *n/2= 82.0005943435 :EORB -0.65675891038 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460129699 Ry :2S 001: 2S -59.384641020 Ry :2PP001: 2P* -51.086787008 Ry :2P 001: 2P -50.169370308 Ry :3S 001: 3S -6.055532961 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.831 0.000 0.000 -1422.831 :1S 002: 1S -918.028433267 Ry :2S 002: 2S -117.294109224 Ry :2PP002: 2P* -105.141707233 Ry :2P 002: 2P -102.072325350 Ry :3S 002: 3S -14.906831050 Ry :3PP002: 3P* -10.751528751 Ry :3P 002: 3P -10.319967612 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800564 0.000000 14883.074903 14888.875467 :RTO002: 2 54.281092 0.000000 39112.309734 39166.590826 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140170 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480211 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6436188 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6165217 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485281 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432110 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003986 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003636 :DIS : CHARGE DISTANCE ( 0.0003986 for atom 1 spin 1) 0.0003811 :BIG check (qbig,qrms,qtot) 0.133D-03 0.270D-03 0.381D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77570 DISTAN 0.117D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.441D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.249D+01 :INFO : Block 2 0.703D+00 :INFO : Block 3 0.111D+01 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 294 :INFO : Reduction 1.0030 Expected 0.0261 Next 0.0190 All 1.0035 :INFO : Bounds 0.578D-01 0.200D+00 0.525D+01 0.578D-01 :DIRM : MEMORY 8/8 RESCALE 3.692 RED 1.003 PRED 0.026 NEXT 0.019 :INFO : DMIXM and Projections 0.578D-01 0.190D-01 :DIRP : |BROYD|= 0.562D-04 |PRATT|= 0.126D-03 ANGLE= 119.3 DEGREES :DIRB : |BROYD|= 0.258D-03 |PRATT|= 0.501D-03 ANGLE= 144.6 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6165159 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485342 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432079 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628043 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.962 0.000 0.000 366.962 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.962 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.962000000 partial forces ------- FeSe.scf0 -------- --------- :ITE318:318. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31463E+00 :EFG001: EFG = 0.47079 *10**21 V / m**2 V20 TOT/SRF= 0.40772 -0.05034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23540 0.00000 0.00000 -0.23540 0.00000 0.00000 0.00000 -0.23540 0.00000 0.00000 -0.23540 0.00000 0.00000 0.00000 0.47079 0.00000 0.00000 0.47079 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.43515 *10**21 V / m**2 V20 TOT/SRF= -3.84096 0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21758 0.00000 0.00000 2.21758 0.00000 0.00000 0.00000 2.21758 0.00000 0.00000 2.21758 0.00000 0.00000 0.00000 -4.43515 0.00000 0.00000 -4.43515 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.893 0.000 0.000 1789.893 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491304E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491304E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459005E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459005E-03 :DEN : DENSITY INTEGRALS = -6223.876402 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65662 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65662 -0.76830 v5,v5c,v5x 0.17183 0.65097 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75318 -0.67779 v5,v5c,v5x 0.07539 0.75318 -0.67779 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692674 -3.5692674 -3.5607913 -3.5607913 -3.5573919 :EIG00006: -3.5555105 -3.1243908 -3.1243302 -3.1238822 -3.1238613 :EIG00011: -3.1233831 -3.1233831 -3.1233356 -3.1233356 -3.1226467 :EIG00016: -3.1226034 -0.6613285 -0.5701233 -0.0390278 0.0791149 :EIG00021: 0.0955429 0.0955429 0.1524410 0.1593295 0.1593295 :EIG00026: 0.2854459 0.2879113 0.3305978 0.3456287 0.3456287 :EIG00031: 0.3796490 0.4272012 0.5278810 0.5278810 0.5880448 :EIG00036: 0.7364472 0.7983706 0.8923293 0.8923293 0.9150168 :EIG00041: 1.2863718 1.3448420 1.3572873 1.3695131 1.3755248 :EIG00046: 1.3796303 1.3796303 1.4297777 1.4672000 1.4672000 :EIG00051: 1.5864411 1.5864411 1.6774048 1.7094457 1.8899905 :EIG00056: 1.9658014 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082692 0.146927 2.00000000 :BAN00023: 23 0.101153 0.159727 2.00000000 :BAN00024: 24 0.121934 0.179550 2.00000000 :BAN00025: 25 0.157522 0.241846 2.00000000 :BAN00026: 26 0.203005 0.289285 2.00000000 :BAN00027: 27 0.223889 0.301001 2.00000000 :BAN00028: 28 0.226089 0.330598 1.99927429 :BAN00029: 29 0.270076 0.359477 1.92621322 :BAN00030: 30 0.270076 0.359477 1.85895337 :BAN00031: 31 0.307469 0.454440 0.11880578 :BAN00032: 32 0.307734 0.455646 0.09675333 :BAN00033: 33 0.393980 0.527881 0.00000000 :BAN00034: 34 0.393980 0.527881 0.00000000 :BAN00035: 35 0.588045 0.851777 0.00000000 :BAN00036: 36 0.695222 0.862275 0.00000000 :BAN00037: 37 0.771474 0.970864 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83036 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048947 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1828 0.0345 2.1280 4.3100 0.0000 1.3808 1.2377 1.2390 2.3254 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0518 0.3907 0.1033 6.1267 0.2526 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.662320 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.644023 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184110.0436 0.0108 0.7442 1.4398 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0780 2.1695 0.0996 0.0617 0.2135 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.431460 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.162660274 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.53276464 = 26.189607547 sum_i Sigma_oo(i)*n(i)/2= 81.9527065474 *n/2= 82.0005943435 :EORB -0.65675891038 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460131798 Ry :2S 001: 2S -59.384643432 Ry :2PP001: 2P* -51.086789414 Ry :2P 001: 2P -50.169372713 Ry :3S 001: 3S -6.055533015 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.898 0.000 0.000 -1422.898 :1S 002: 1S -918.028436071 Ry :2S 002: 2S -117.294110843 Ry :2PP002: 2P* -105.141708999 Ry :2P 002: 2P -102.072327095 Ry :3S 002: 3S -14.906832759 Ry :3PP002: 3P* -10.751530471 Ry :3P 002: 3P -10.319969343 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800546 0.000000 14883.074799 14888.875345 :RTO002: 2 54.281134 0.000000 39112.309701 39166.590834 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140184 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480134 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6436259 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6165159 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485342 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432079 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004113 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003728 :DIS : CHARGE DISTANCE ( 0.0004113 for atom 1 spin 1) 0.0003920 :BIG check (qbig,qrms,qtot) 0.137D-03 0.278D-03 0.392D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77572 DISTAN 0.120D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.457D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.248D+01 :INFO : Block 2 0.700D+00 :INFO : Block 3 0.112D+01 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 295 :INFO : Reduction 1.0297 Expected 0.0190 Next 0.0180 All 1.0363 :INFO : Bounds 0.558D-01 0.200D+00 0.556D+01 0.558D-01 :DIRM : MEMORY 8/8 RESCALE 3.682 RED 1.030 PRED 0.019 NEXT 0.018 :INFO : DMIXM and Projections 0.558D-01 0.180D-01 :DIRP : |BROYD|= 0.118D-04 |PRATT|= 0.124D-03 ANGLE= 132.6 DEGREES :DIRB : |BROYD|= 0.479D-04 |PRATT|= 0.501D-03 ANGLE= 148.2 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6165141 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485358 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432071 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628042 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.995 0.000 0.000 366.995 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.995 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.995000000 partial forces ------- FeSe.scf0 -------- --------- :ITE319:319. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31463E+00 :EFG001: EFG = 0.47038 *10**21 V / m**2 V20 TOT/SRF= 0.40736 -0.05035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23519 0.00000 0.00000 -0.23519 0.00000 0.00000 0.00000 -0.23519 0.00000 0.00000 -0.23519 0.00000 0.00000 0.00000 0.47038 0.00000 0.00000 0.47038 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.43540 *10**21 V / m**2 V20 TOT/SRF= -3.84117 0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21770 0.00000 0.00000 2.21770 0.00000 0.00000 0.00000 2.21770 0.00000 0.00000 2.21770 0.00000 0.00000 0.00000 -4.43540 0.00000 0.00000 -4.43540 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.901 0.000 0.000 1789.901 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491285E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491285E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459041E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459041E-03 :DEN : DENSITY INTEGRALS = -6223.876413 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65662 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65662 -0.76830 v5,v5c,v5x 0.17183 0.65097 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75318 -0.67779 v5,v5c,v5x 0.07539 0.75318 -0.67779 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692671 -3.5692671 -3.5607910 -3.5607910 -3.5573900 :EIG00006: -3.5555086 -3.1243913 -3.1243308 -3.1238828 -3.1238619 :EIG00011: -3.1233836 -3.1233836 -3.1233361 -3.1233361 -3.1226472 :EIG00016: -3.1226039 -0.6613287 -0.5701236 -0.0390278 0.0791149 :EIG00021: 0.0955433 0.0955433 0.1524411 0.1593296 0.1593296 :EIG00026: 0.2854472 0.2879124 0.3305979 0.3456295 0.3456295 :EIG00031: 0.3796491 0.4272011 0.5278813 0.5278813 0.5880446 :EIG00036: 0.7364471 0.7983711 0.8923292 0.8923292 0.9150172 :EIG00041: 1.2863719 1.3448422 1.3572872 1.3695131 1.3755248 :EIG00046: 1.3796304 1.3796304 1.4297777 1.4672000 1.4672000 :EIG00051: 1.5864410 1.5864410 1.6774044 1.7094458 1.8899901 :EIG00056: 1.9658014 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082693 0.146927 2.00000000 :BAN00023: 23 0.101153 0.159727 2.00000000 :BAN00024: 24 0.121934 0.179550 2.00000000 :BAN00025: 25 0.157522 0.241847 2.00000000 :BAN00026: 26 0.203006 0.289287 2.00000000 :BAN00027: 27 0.223889 0.301002 2.00000000 :BAN00028: 28 0.226090 0.330598 1.99927661 :BAN00029: 29 0.270077 0.359478 1.92621236 :BAN00030: 30 0.270077 0.359478 1.85895177 :BAN00031: 31 0.307470 0.454440 0.11880552 :BAN00032: 32 0.307735 0.455646 0.09675375 :BAN00033: 33 0.393981 0.527881 0.00000000 :BAN00034: 34 0.393981 0.527881 0.00000000 :BAN00035: 35 0.588045 0.851777 0.00000000 :BAN00036: 36 0.695222 0.862275 0.00000000 :BAN00037: 37 0.771474 0.970864 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83036 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048942 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1828 0.0345 2.1280 4.3100 0.0000 1.3808 1.2377 1.2390 2.3254 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0518 0.3907 0.1033 6.1267 0.2526 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.662767 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.644026 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184110.0436 0.0108 0.7442 1.4398 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0780 2.1696 0.0996 0.0617 0.2135 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.431456 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.162652494 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.53276464 = 26.189607547 sum_i Sigma_oo(i)*n(i)/2= 81.9527065474 *n/2= 82.0005943435 :EORB -0.65675891038 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460130546 Ry :2S 001: 2S -59.384642413 Ry :2PP001: 2P* -51.086788362 Ry :2P 001: 2P -50.169371664 Ry :3S 001: 3S -6.055532171 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.903 0.000 0.000 -1422.903 :1S 002: 1S -918.028436802 Ry :2S 002: 2S -117.294111408 Ry :2PP002: 2P* -105.141709586 Ry :2P 002: 2P -102.072327679 Ry :3S 002: 3S -14.906833278 Ry :3PP002: 3P* -10.751530990 Ry :3P 002: 3P -10.319969861 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800543 0.000000 14883.074769 14888.875312 :RTO002: 2 54.281144 0.000000 39112.309698 39166.590842 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140224 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480085 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6436287 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6165141 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485358 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432071 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004144 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003760 :DIS : CHARGE DISTANCE ( 0.0004144 for atom 1 spin 1) 0.0003952 :BIG check (qbig,qrms,qtot) 0.138D-03 0.280D-03 0.395D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77572 DISTAN 0.121D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.461D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.251D+01 :INFO : Block 2 0.686D+00 :INFO : Block 3 0.118D+01 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 296 :INFO : Reduction 1.0066 Expected 0.0180 Next 0.2511 All 1.0072 :INFO : Bounds 0.554D-01 0.200D+00 0.398D+00 0.554D-01 :DIRM : MEMORY 8/8 RESCALE 3.763 RED 1.007 PRED 0.018 NEXT 0.251 :INFO : DMIXM and Projections 0.554D-01 0.251D+00 :DIRP : |BROYD|= 0.133D-02 |PRATT|= 0.127D-03 ANGLE= 45.2 DEGREES :DIRB : |BROYD|= 0.666D-02 |PRATT|= 0.501D-03 ANGLE= 32.4 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166419 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483904 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432887 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628040 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.998 0.000 0.000 366.998 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.998 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.998000000 partial forces ------- FeSe.scf0 -------- --------- :ITE320:320. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31459E+00 :EFG001: EFG = 0.52874 *10**21 V / m**2 V20 TOT/SRF= 0.45790 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26437 0.00000 0.00000 -0.26437 0.00000 0.00000 0.00000 -0.26437 0.00000 0.00000 -0.26437 0.00000 0.00000 0.00000 0.52874 0.00000 0.00000 0.52874 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 Se VCOUL-ZERO = 0.12972E+00 :EFG002: EFG = -4.42454 *10**21 V / m**2 V20 TOT/SRF= -3.83177 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21227 0.00000 0.00000 2.21227 0.00000 0.00000 0.00000 2.21227 0.00000 0.00000 2.21227 0.00000 0.00000 0.00000 -4.42454 0.00000 0.00000 -4.42454 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.668 0.000 0.000 1788.668 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487882E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487882E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4454186E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4454186E-03 :DEN : DENSITY INTEGRALS = -6223.879469 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65662 0.65103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42492 -0.65662 -0.76830 v5,v5c,v5x 0.17185 0.65103 -0.47918 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07539 0.75320 -0.67781 v5,v5c,v5x 0.07539 0.75320 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692234 -3.5692234 -3.5607470 -3.5607470 -3.5575736 :EIG00006: -3.5556924 -3.1243365 -3.1242760 -3.1238276 -3.1238067 :EIG00011: -3.1233285 -3.1233285 -3.1232810 -3.1232810 -3.1225915 :EIG00016: -3.1225483 -0.6613034 -0.5700923 -0.0390268 0.0791537 :EIG00021: 0.0955078 0.0955078 0.1524851 0.1593270 0.1593270 :EIG00026: 0.2853240 0.2878135 0.3306601 0.3455724 0.3455724 :EIG00031: 0.3797121 0.4272320 0.5278675 0.5278675 0.5880659 :EIG00036: 0.7364874 0.7983228 0.8923439 0.8923439 0.9149709 :EIG00041: 1.2863727 1.3448361 1.3572988 1.3695263 1.3755353 :EIG00046: 1.3796255 1.3796255 1.4297751 1.4672180 1.4672180 :EIG00051: 1.5864640 1.5864640 1.6774770 1.7094362 1.8900564 :EIG00056: 1.9658174 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082663 0.146945 2.00000000 :BAN00023: 23 0.101187 0.159767 2.00000000 :BAN00024: 24 0.121926 0.179539 2.00000000 :BAN00025: 25 0.157521 0.241854 2.00000000 :BAN00026: 26 0.202956 0.289161 2.00000000 :BAN00027: 27 0.223899 0.300923 2.00000000 :BAN00028: 28 0.226035 0.330660 1.99881403 :BAN00029: 29 0.270002 0.359426 1.92638329 :BAN00030: 30 0.270002 0.359426 1.85917913 :BAN00031: 31 0.307394 0.454435 0.11888620 :BAN00032: 32 0.307659 0.455640 0.09673735 :BAN00033: 33 0.393951 0.527868 0.00000000 :BAN00034: 34 0.393951 0.527868 0.00000000 :BAN00035: 35 0.588066 0.851769 0.00000000 :BAN00036: 36 0.695230 0.862291 0.00000000 :BAN00037: 37 0.771486 0.970873 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83035 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049292 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1831 0.0345 2.1281 4.3100 0.0000 1.3812 1.2371 1.2385 2.3263 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0518 0.3907 0.1033 6.1270 0.2526 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.595821 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643775 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0436 0.0108 0.7442 1.4397 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7290 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: 0.1028 0.0780 2.1693 0.0996 0.0617 0.2135 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.430000 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.162183427 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.53276464 = 26.189607547 sum_i Sigma_oo(i)*n(i)/2= 81.9527065474 *n/2= 82.0005943435 :EORB -0.65675891038 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460109728 Ry :2S 001: 2S -59.384622335 Ry :2PP001: 2P* -51.086767418 Ry :2P 001: 2P -50.169350819 Ry :3S 001: 3S -6.055562232 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1421.896 0.000 0.000 -1421.896 :1S 002: 1S -918.028353516 Ry :2S 002: 2S -117.294052319 Ry :2PP002: 2P* -105.141647403 Ry :2P 002: 2P -102.072265926 Ry :3S 002: 3S -14.906777168 Ry :3PP002: 3P* -10.751474744 Ry :3P 002: 3P -10.319913525 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801070 0.000000 14883.076334 14888.877404 :RTO002: 2 54.280207 0.000000 39112.309752 39166.589959 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138246 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483585 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433776 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166419 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483904 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432887 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001264 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000873 :DIS : CHARGE DISTANCE ( 0.0001264 for atom 1 spin 1) 0.0001069 :BIG check (qbig,qrms,qtot) 0.421D-04 0.768D-04 0.107D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77552 DISTAN 0.589D-03 % :CHARG: CLM CHARGE TOTAL 3.20606 DISTAN 0.960D-03 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.236D+01 :INFO : Block 2 0.691D+00 :INFO : Block 3 0.117D+01 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 297 :INFO : Reduction 0.3754 Expected 0.2511 Next 0.9784 All 0.2334 :INFO : Bounds 0.111D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.520 RED 0.375 PRED 0.251 NEXT 0.978 :INFO : DMIXM and Projections 0.102D+00 0.978D+00 :DIRP : |BROYD|= 0.131D-03 |PRATT|= 0.107D-03 ANGLE= 14.1 DEGREES :DIRB : |BROYD|= 0.282D-03 |PRATT|= 0.215D-03 ANGLE= 23.6 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166276 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483886 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432976 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628121 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.772 0.000 0.000 366.772 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.772 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.772000000 partial forces ------- FeSe.scf0 -------- --------- :ITE321:321. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31459E+00 :EFG001: EFG = 0.52684 *10**21 V / m**2 V20 TOT/SRF= 0.45626 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26342 0.00000 0.00000 -0.26342 0.00000 0.00000 0.00000 -0.26342 0.00000 0.00000 -0.26342 0.00000 0.00000 0.00000 0.52684 0.00000 0.00000 0.52684 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 Se VCOUL-ZERO = 0.12972E+00 :EFG002: EFG = -4.42248 *10**21 V / m**2 V20 TOT/SRF= -3.82998 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21124 0.00000 0.00000 2.21124 0.00000 0.00000 0.00000 2.21124 0.00000 0.00000 2.21124 0.00000 0.00000 0.00000 -4.42248 0.00000 0.00000 -4.42248 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.879 0.000 0.000 1788.879 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488430E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488430E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4454863E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4454863E-03 :DEN : DENSITY INTEGRALS = -6223.879844 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65662 0.65104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42492 -0.65662 -0.76830 v5,v5c,v5x 0.17186 0.65104 -0.47918 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07539 0.75321 -0.67782 v5,v5c,v5x 0.07539 0.75321 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692208 -3.5692208 -3.5607444 -3.5607444 -3.5575732 :EIG00006: -3.5556919 -3.1243318 -3.1242714 -3.1238228 -3.1238019 :EIG00011: -3.1233247 -3.1233247 -3.1232772 -3.1232772 -3.1225881 :EIG00016: -3.1225449 -0.6613030 -0.5700916 -0.0390253 0.0791551 :EIG00021: 0.0955077 0.0955077 0.1524865 0.1593271 0.1593271 :EIG00026: 0.2853233 0.2878136 0.3306623 0.3455731 0.3455731 :EIG00031: 0.3797143 0.4272339 0.5278690 0.5278690 0.5880642 :EIG00036: 0.7364862 0.7983231 0.8923450 0.8923450 0.9149702 :EIG00041: 1.2863746 1.3448365 1.3572994 1.3695277 1.3755357 :EIG00046: 1.3796240 1.3796240 1.4297751 1.4672183 1.4672183 :EIG00051: 1.5864653 1.5864653 1.6774699 1.7094358 1.8900515 :EIG00056: 1.9658191 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082663 0.146946 2.00000000 :BAN00023: 23 0.101188 0.159768 2.00000000 :BAN00024: 24 0.121926 0.179539 2.00000000 :BAN00025: 25 0.157521 0.241855 2.00000000 :BAN00026: 26 0.202956 0.289160 2.00000000 :BAN00027: 27 0.223899 0.300923 2.00000000 :BAN00028: 28 0.226035 0.330662 1.99880677 :BAN00029: 29 0.270003 0.359427 1.92638597 :BAN00030: 30 0.270003 0.359427 1.85918296 :BAN00031: 31 0.307394 0.454436 0.11888699 :BAN00032: 32 0.307659 0.455642 0.09673730 :BAN00033: 33 0.393952 0.527869 0.00000000 :BAN00034: 34 0.393952 0.527869 0.00000000 :BAN00035: 35 0.588064 0.851768 0.00000000 :BAN00036: 36 0.695229 0.862291 0.00000000 :BAN00037: 37 0.771487 0.970874 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83036 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049204 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1830 0.0345 2.1280 4.3101 0.0000 1.3837 1.2361 1.2370 2.3263 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0517 0.3908 0.1033 6.1269 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.466667 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643526 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7290 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: 0.1028 0.0780 2.1690 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.479673 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.163872853 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5581036787 = 26.1927155813 sum_i Sigma_oo(i)*n(i)/2= 81.9720048816 *n/2= 81.9876006001 :EORB -0.65112409485 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460100670 Ry :2S 001: 2S -59.384615353 Ry :2PP001: 2P* -51.086760082 Ry :2P 001: 2P -50.169343514 Ry :3S 001: 3S -6.055560027 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.010 0.000 0.000 -1422.010 :1S 002: 1S -918.028354080 Ry :2S 002: 2S -117.294050432 Ry :2PP002: 2P* -105.141645907 Ry :2P 002: 2P -102.072264377 Ry :3S 002: 3S -14.906772964 Ry :3PP002: 3P* -10.751470580 Ry :3P 002: 3P -10.319909344 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801341 0.000000 14883.075898 14888.877239 :RTO002: 2 54.278173 0.000000 39112.309730 39166.587902 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144998 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482703 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431283 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166276 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483886 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432976 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007282 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001505 :DIS : CHARGE DISTANCE ( 0.0007282 for atom 1 spin 1) 0.0004394 :BIG check (qbig,qrms,qtot) 0.243D-03 0.372D-03 0.439D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77557 DISTAN 0.882D-03 % :CHARG: CLM CHARGE TOTAL 3.20606 DISTAN 0.571D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.240D+01 :INFO : Block 2 0.684D+00 :INFO : Block 3 0.121D+01 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 298 :INFO : Reduction 4.3381 Expected 0.9784 Next 0.1847 All 5.1891 :INFO : Bounds 0.511D-01 0.200D+00 0.541D+00 0.511D-01 :DIRM : MEMORY 8/8 RESCALE 3.596 RED 4.338 PRED 0.978 NEXT 0.185 :INFO : DMIXM and Projections 0.511D-01 0.185D+00 :DIRP : |BROYD|= 0.925D-04 |PRATT|= 0.819D-04 ANGLE= 43.2 DEGREES :DIRB : |BROYD|= 0.375D-03 |PRATT|= 0.561D-03 ANGLE= 49.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166320 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483939 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432901 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.624299 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.869 0.000 0.000 366.869 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.869 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.869000000 partial forces ------- FeSe.scf0 -------- --------- :ITE322:322. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31459E+00 :EFG001: EFG = 0.52506 *10**21 V / m**2 V20 TOT/SRF= 0.45472 -0.05021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26253 0.00000 0.00000 -0.26253 0.00000 0.00000 0.00000 -0.26253 0.00000 0.00000 -0.26253 0.00000 0.00000 0.00000 0.52506 0.00000 0.00000 0.52506 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 Se VCOUL-ZERO = 0.12972E+00 :EFG002: EFG = -4.42387 *10**21 V / m**2 V20 TOT/SRF= -3.83118 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21193 0.00000 0.00000 2.21193 0.00000 0.00000 0.00000 2.21193 0.00000 0.00000 2.21193 0.00000 0.00000 0.00000 -4.42387 0.00000 0.00000 -4.42387 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.842 0.000 0.000 1788.842 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488359E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488359E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4454745E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4454745E-03 :DEN : DENSITY INTEGRALS = -6223.879369 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65662 0.65103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42492 -0.65662 -0.76830 v5,v5c,v5x 0.17186 0.65103 -0.47918 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07539 0.75321 -0.67781 v5,v5c,v5x 0.07539 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692274 -3.5692274 -3.5607511 -3.5607511 -3.5575680 :EIG00006: -3.5556867 -3.1243360 -3.1242755 -3.1238271 -3.1238062 :EIG00011: -3.1233285 -3.1233285 -3.1232810 -3.1232810 -3.1225917 :EIG00016: -3.1225485 -0.6613043 -0.5700932 -0.0390264 0.0791513 :EIG00021: 0.0955081 0.0955081 0.1524813 0.1593267 0.1593267 :EIG00026: 0.2853270 0.2878161 0.3306553 0.3455733 0.3455733 :EIG00031: 0.3797071 0.4272313 0.5278678 0.5278678 0.5880640 :EIG00036: 0.7364838 0.7983245 0.8923435 0.8923435 0.9149725 :EIG00041: 1.2863734 1.3448363 1.3572986 1.3695261 1.3755349 :EIG00046: 1.3796245 1.3796245 1.4297753 1.4672173 1.4672173 :EIG00051: 1.5864634 1.5864634 1.6774699 1.7094362 1.8900509 :EIG00056: 1.9658167 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082663 0.146944 2.00000000 :BAN00023: 23 0.101185 0.159763 2.00000000 :BAN00024: 24 0.121925 0.179539 2.00000000 :BAN00025: 25 0.157520 0.241851 2.00000000 :BAN00026: 26 0.202956 0.289164 2.00000000 :BAN00027: 27 0.223897 0.300925 2.00000000 :BAN00028: 28 0.226036 0.330655 1.99883821 :BAN00029: 29 0.270003 0.359427 1.92637465 :BAN00030: 30 0.270003 0.359427 1.85917068 :BAN00031: 31 0.307395 0.454434 0.11888046 :BAN00032: 32 0.307660 0.455640 0.09673600 :BAN00033: 33 0.393950 0.527868 0.00000000 :BAN00034: 34 0.393950 0.527868 0.00000000 :BAN00035: 35 0.588064 0.851768 0.00000000 :BAN00036: 36 0.695229 0.862290 0.00000000 :BAN00037: 37 0.771485 0.970873 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83035 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049201 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1830 0.0345 2.1280 4.3101 0.0000 1.3836 1.2361 1.2370 2.3263 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0517 0.3908 0.1033 6.1269 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.470070 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643532 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7290 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: 0.1028 0.0780 2.1690 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.479577 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.164016599 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5581036787 = 26.1927155813 sum_i Sigma_oo(i)*n(i)/2= 81.9720048816 *n/2= 81.9876006001 :EORB -0.65112409485 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460111566 Ry :2S 001: 2S -59.384624859 Ry :2PP001: 2P* -51.086769872 Ry :2P 001: 2P -50.169353278 Ry :3S 001: 3S -6.055563134 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.007 0.000 0.000 -1422.007 :1S 002: 1S -918.028356715 Ry :2S 002: 2S -117.294053249 Ry :2PP002: 2P* -105.141648659 Ry :2P 002: 2P -102.072267137 Ry :3S 002: 3S -14.906776967 Ry :3PP002: 3P* -10.751474571 Ry :3P 002: 3P -10.319913352 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801309 0.000000 14883.076090 14888.877399 :RTO002: 2 54.278226 0.000000 39112.309738 39166.587964 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144916 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482678 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431348 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166320 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483939 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432901 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007027 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001382 :DIS : CHARGE DISTANCE ( 0.0007027 for atom 1 spin 1) 0.0004205 :BIG check (qbig,qrms,qtot) 0.234D-03 0.358D-03 0.420D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77555 DISTAN 0.836D-03 % :CHARG: CLM CHARGE TOTAL 3.20606 DISTAN 0.550D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.243D+01 :INFO : Block 2 0.677D+00 :INFO : Block 3 0.124D+01 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 299 :INFO : Reduction 0.9550 Expected 0.1847 Next 0.1436 All 0.9623 :INFO : Bounds 0.531D-01 0.200D+00 0.696D+00 0.531D-01 :DIRM : MEMORY 8/8 RESCALE 3.677 RED 0.955 PRED 0.185 NEXT 0.144 :INFO : DMIXM and Projections 0.531D-01 0.144D+00 :DIRP : |BROYD|= 0.560D-03 |PRATT|= 0.824D-04 ANGLE= 122.7 DEGREES :DIRB : |BROYD|= 0.171D-02 |PRATT|= 0.561D-03 ANGLE= 125.2 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6165747 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483803 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433324 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.624298 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.835 0.000 0.000 366.835 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.835 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.835000000 partial forces ------- FeSe.scf0 -------- --------- :ITE323:323. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31457E+00 :EFG001: EFG = 0.52857 *10**21 V / m**2 V20 TOT/SRF= 0.45776 -0.05012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26429 0.00000 0.00000 -0.26429 0.00000 0.00000 0.00000 -0.26429 0.00000 0.00000 -0.26429 0.00000 0.00000 0.00000 0.52857 0.00000 0.00000 0.52857 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.41514 *10**21 V / m**2 V20 TOT/SRF= -3.82362 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20757 0.00000 0.00000 2.20757 0.00000 0.00000 0.00000 2.20757 0.00000 0.00000 2.20757 0.00000 0.00000 0.00000 -4.41514 0.00000 0.00000 -4.41514 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.274 0.000 0.000 1789.274 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489496E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489496E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4456406E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4456406E-03 :DEN : DENSITY INTEGRALS = -6223.882423 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65660 0.65106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42490 -0.65660 -0.76830 v5,v5c,v5x 0.17188 0.65106 -0.47918 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67783 v5,v5c,v5x 0.07540 0.75322 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5691847 -3.5691847 -3.5607080 -3.5607080 -3.5575747 :EIG00006: -3.5556935 -3.1243136 -3.1242532 -3.1238043 -3.1237834 :EIG00011: -3.1233091 -3.1233091 -3.1232616 -3.1232616 -3.1225738 :EIG00016: -3.1225305 -0.6612988 -0.5700862 -0.0390182 0.0791736 :EIG00021: 0.0955115 0.0955115 0.1525130 0.1593311 0.1593311 :EIG00026: 0.2853210 0.2878148 0.3306972 0.3455820 0.3455820 :EIG00031: 0.3797503 0.4272451 0.5278797 0.5278797 0.5880620 :EIG00036: 0.7364947 0.7983229 0.8923522 0.8923522 0.9149640 :EIG00041: 1.2863823 1.3448387 1.3573026 1.3695354 1.3755391 :EIG00046: 1.3796218 1.3796218 1.4297748 1.4672219 1.4672219 :EIG00051: 1.5864735 1.5864735 1.6774570 1.7094351 1.8900438 :EIG00056: 1.9658320 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082666 0.146954 2.00000000 :BAN00023: 23 0.101205 0.159794 2.00000000 :BAN00024: 24 0.121934 0.179543 2.00000000 :BAN00025: 25 0.157525 0.241876 2.00000000 :BAN00026: 26 0.202966 0.289158 2.00000000 :BAN00027: 27 0.223916 0.300925 2.00000000 :BAN00028: 28 0.226040 0.330697 1.99868738 :BAN00029: 29 0.270011 0.359435 1.92642936 :BAN00030: 30 0.270011 0.359435 1.85922083 :BAN00031: 31 0.307404 0.454449 0.11891439 :BAN00032: 32 0.307669 0.455655 0.09674804 :BAN00033: 33 0.393970 0.527880 0.00000000 :BAN00034: 34 0.393970 0.527880 0.00000000 :BAN00035: 35 0.588062 0.851768 0.00000000 :BAN00036: 36 0.695232 0.862296 0.00000000 :BAN00037: 37 0.771496 0.970883 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83038 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049155 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1829 0.0345 2.1280 4.3101 0.0000 1.3837 1.2360 1.2369 2.3264 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0517 0.3908 0.1033 6.1268 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.456187 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643527 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1234 0.0002 -2.7289 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: 0.1028 0.0780 2.1690 0.0996 0.0618 0.2133 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.480485 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.162997096 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5581036787 = 26.1927155813 sum_i Sigma_oo(i)*n(i)/2= 81.9720048816 *n/2= 81.9876006001 :EORB -0.65112409485 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460036568 Ry :2S 001: 2S -59.384558544 Ry :2PP001: 2P* -51.086701793 Ry :2P 001: 2P -50.169285364 Ry :3S 001: 3S -6.055534321 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.166 0.000 0.000 -1422.166 :1S 002: 1S -918.028349684 Ry :2S 002: 2S -117.294041129 Ry :2PP002: 2P* -105.141637489 Ry :2P 002: 2P -102.072255836 Ry :3S 002: 3S -14.906756101 Ry :3PP002: 3P* -10.751453814 Ry :3P 002: 3P -10.319892499 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801457 0.000000 14883.074444 14888.875901 :RTO002: 2 54.277974 0.000000 39112.309657 39166.587631 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145941 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482218 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431295 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6165747 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483803 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433324 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008867 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001813 :DIS : CHARGE DISTANCE ( 0.0008867 for atom 1 spin 1) 0.0005340 :BIG check (qbig,qrms,qtot) 0.296D-03 0.453D-03 0.534D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77571 DISTAN 0.108D-02 % :CHARG: CLM CHARGE TOTAL 3.20606 DISTAN 0.666D-02 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Block 1 0.246D+01 :INFO : Block 2 0.670D+00 :INFO : Block 3 0.129D+01 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 300 :INFO : Reduction 1.2495 Expected 0.1436 Next 0.1179 All 1.2117 :INFO : Bounds 0.438D-01 0.200D+00 0.848D+00 0.438D-01 :DIRM : MEMORY 8/8 RESCALE 3.757 RED 1.249 PRED 0.144 NEXT 0.118 :INFO : DMIXM and Projections 0.438D-01 0.118D+00 :DIRP : |BROYD|= 0.323D-04 |PRATT|= 0.895D-04 ANGLE= 156.5 DEGREES :DIRB : |BROYD|= 0.124D-03 |PRATT|= 0.562D-03 ANGLE= 152.5 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6165691 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483794 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433360 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.624292 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.108 0.000 0.000 367.108 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.108 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.108000000 partial forces ------- FeSe.scf0 -------- --------- :ITE324:324. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31457E+00 :EFG001: EFG = 0.52968 *10**21 V / m**2 V20 TOT/SRF= 0.45872 -0.05011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26484 0.00000 0.00000 -0.26484 0.00000 0.00000 0.00000 -0.26484 0.00000 0.00000 -0.26484 0.00000 0.00000 0.00000 0.52968 0.00000 0.00000 0.52968 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.41436 *10**21 V / m**2 V20 TOT/SRF= -3.82295 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20718 0.00000 0.00000 2.20718 0.00000 0.00000 0.00000 2.20718 0.00000 0.00000 2.20718 0.00000 0.00000 0.00000 -4.41436 0.00000 0.00000 -4.41436 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.231 0.000 0.000 1789.231 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489518E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489518E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4456396E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4456396E-03 :DEN : DENSITY INTEGRALS = -6223.882711 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65660 0.65106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42490 -0.65660 -0.76830 v5,v5c,v5x 0.17188 0.65106 -0.47918 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67783 v5,v5c,v5x 0.07540 0.75322 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5691800 -3.5691800 -3.5607033 -3.5607033 -3.5575756 :EIG00006: -3.5556943 -3.1243115 -3.1242510 -3.1238021 -3.1237812 :EIG00011: -3.1233072 -3.1233072 -3.1232597 -3.1232597 -3.1225720 :EIG00016: -3.1225287 -0.6612981 -0.5700853 -0.0390177 0.0791759 :EIG00021: 0.0955122 0.0955122 0.1525168 0.1593319 0.1593319 :EIG00026: 0.2853209 0.2878148 0.3307018 0.3455831 0.3455831 :EIG00031: 0.3797552 0.4272460 0.5278809 0.5278809 0.5880623 :EIG00036: 0.7364964 0.7983227 0.8923529 0.8923529 0.9149635 :EIG00041: 1.2863828 1.3448389 1.3573030 1.3695363 1.3755393 :EIG00046: 1.3796219 1.3796219 1.4297749 1.4672223 1.4672223 :EIG00051: 1.5864742 1.5864742 1.6774569 1.7094351 1.8900439 :EIG00056: 1.9658334 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082667 0.146955 2.00000000 :BAN00023: 23 0.101207 0.159797 2.00000000 :BAN00024: 24 0.121936 0.179544 2.00000000 :BAN00025: 25 0.157526 0.241879 2.00000000 :BAN00026: 26 0.202968 0.289158 2.00000000 :BAN00027: 27 0.223918 0.300925 2.00000000 :BAN00028: 28 0.226041 0.330702 1.99867078 :BAN00029: 29 0.270012 0.359436 1.92643539 :BAN00030: 30 0.270012 0.359436 1.85922564 :BAN00031: 31 0.307405 0.454451 0.11891849 :BAN00032: 32 0.307670 0.455656 0.09674969 :BAN00033: 33 0.393972 0.527881 0.00000000 :BAN00034: 34 0.393972 0.527881 0.00000000 :BAN00035: 35 0.588062 0.851768 0.00000000 :BAN00036: 36 0.695233 0.862296 0.00000000 :BAN00037: 37 0.771497 0.970884 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83038 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049148 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1829 0.0345 2.1280 4.3101 0.0000 1.3837 1.2359 1.2369 2.3264 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0517 0.3908 0.1033 6.1268 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.454617 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643527 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1234 0.0002 -2.7289 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: 0.1028 0.0780 2.1690 0.0996 0.0618 0.2133 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.480606 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.162887605 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5581036787 = 26.1927155813 sum_i Sigma_oo(i)*n(i)/2= 81.9720048816 *n/2= 81.9876006001 :EORB -0.65112409485 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460032596 Ry :2S 001: 2S -59.384553693 Ry :2PP001: 2P* -51.086697011 Ry :2P 001: 2P -50.169280577 Ry :3S 001: 3S -6.055531284 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.132 0.000 0.000 -1422.132 :1S 002: 1S -918.028347341 Ry :2S 002: 2S -117.294039113 Ry :2PP002: 2P* -105.141635437 Ry :2P 002: 2P -102.072253790 Ry :3S 002: 3S -14.906754055 Ry :3PP002: 3P* -10.751451772 Ry :3P 002: 3P -10.319890458 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801466 0.000000 14883.074404 14888.875870 :RTO002: 2 54.277944 0.000000 39112.309647 39166.587591 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146072 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482147 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431301 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6165691 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483794 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433360 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009043 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001841 :DIS : CHARGE DISTANCE ( 0.0009043 for atom 1 spin 1) 0.0005442 :BIG check (qbig,qrms,qtot) 0.301D-03 0.461D-03 0.544D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77571 DISTAN 0.110D-02 % :CHARG: CLM CHARGE TOTAL 3.20606 DISTAN 0.678D-02 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Block 1 0.250D+01 :INFO : Block 2 0.663D+00 :INFO : Block 3 0.133D+01 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 301 :INFO : Reduction 1.0184 Expected 0.1179 Next 0.1012 All 1.0181 :INFO : Bounds 0.430D-01 0.200D+00 0.988D+00 0.430D-01 :DIRM : MEMORY 8/8 RESCALE 3.842 RED 1.018 PRED 0.118 NEXT 0.101 :INFO : DMIXM and Projections 0.430D-01 0.101D+00 :DIRP : |BROYD|= 0.877D-03 |PRATT|= 0.916D-04 ANGLE= 21.2 DEGREES :DIRB : |BROYD|= 0.372D-02 |PRATT|= 0.562D-03 ANGLE= 28.8 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166835 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484178 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432405 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.624291 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.099 0.000 0.000 367.099 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.099 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.099000000 partial forces ------- FeSe.scf0 -------- --------- :ITE325:325. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31461E+00 :EFG001: EFG = 0.49300 *10**21 V / m**2 V20 TOT/SRF= 0.42695 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24650 0.00000 0.00000 -0.24650 0.00000 0.00000 0.00000 -0.24650 0.00000 0.00000 -0.24650 0.00000 0.00000 0.00000 0.49300 0.00000 0.00000 0.49300 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.43382 *10**21 V / m**2 V20 TOT/SRF= -3.83980 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21691 0.00000 0.00000 2.21691 0.00000 0.00000 0.00000 2.21691 0.00000 0.00000 2.21691 0.00000 0.00000 0.00000 -4.43382 0.00000 0.00000 -4.43382 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.647 0.000 0.000 1790.647 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489827E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489827E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457955E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457955E-03 :DEN : DENSITY INTEGRALS = -6223.875607 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65664 0.65104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42495 -0.65664 -0.76831 v5,v5c,v5x 0.17186 0.65104 -0.47917 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75322 -0.67782 v5,v5c,v5x 0.07539 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692963 -3.5692963 -3.5608204 -3.5608204 -3.5575303 :EIG00006: -3.5556490 -3.1243688 -3.1243083 -3.1238596 -3.1238387 :EIG00011: -3.1233597 -3.1233597 -3.1233122 -3.1233122 -3.1226229 :EIG00016: -3.1225796 -0.6613196 -0.5701118 -0.0390272 0.0791167 :EIG00021: 0.0954995 0.0954995 0.1524219 0.1593141 0.1593141 :EIG00026: 0.2853411 0.2878279 0.3305845 0.3455667 0.3455667 :EIG00031: 0.3796304 0.4272198 0.5278552 0.5278552 0.5880522 :EIG00036: 0.7364504 0.7983327 0.8923347 0.8923347 0.9149811 :EIG00041: 1.2863738 1.3448356 1.3572933 1.3695138 1.3755351 :EIG00046: 1.3796200 1.3796200 1.4297708 1.4672090 1.4672090 :EIG00051: 1.5864554 1.5864554 1.6774463 1.7094361 1.8900290 :EIG00056: 1.9657985 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082654 0.146921 2.00000000 :BAN00023: 23 0.101154 0.159706 2.00000000 :BAN00024: 24 0.121905 0.179526 2.00000000 :BAN00025: 25 0.157508 0.241808 2.00000000 :BAN00026: 26 0.202943 0.289179 2.00000000 :BAN00027: 27 0.223863 0.300934 2.00000000 :BAN00028: 28 0.226032 0.330585 1.99910575 :BAN00029: 29 0.269998 0.359420 1.92627153 :BAN00030: 30 0.269998 0.359420 1.85909024 :BAN00031: 31 0.307388 0.454416 0.11881588 :BAN00032: 32 0.307653 0.455622 0.09671660 :BAN00033: 33 0.393923 0.527855 0.00000000 :BAN00034: 34 0.393923 0.527855 0.00000000 :BAN00035: 35 0.588052 0.851762 0.00000000 :BAN00036: 36 0.695218 0.862279 0.00000000 :BAN00037: 37 0.771473 0.970858 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83032 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049268 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1831 0.0345 2.1280 4.3101 0.0000 1.3835 1.2365 1.2372 2.3260 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0517 0.3908 0.1033 6.1270 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.501536 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643547 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0780 2.1691 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.477814 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.165537328 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5581036787 = 26.1927155813 sum_i Sigma_oo(i)*n(i)/2= 81.9720048816 *n/2= 81.9876006001 :EORB -0.65112409485 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460117195 Ry :2S 001: 2S -59.384665101 Ry :2PP001: 2P* -51.086806059 Ry :2P 001: 2P -50.169389813 Ry :3S 001: 3S -6.055599048 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.194 0.000 0.000 -1423.194 :1S 002: 1S -918.028418487 Ry :2S 002: 2S -117.294096472 Ry :2PP002: 2P* -105.141694482 Ry :2P 002: 2P -102.072312598 Ry :3S 002: 3S -14.906809527 Ry :3PP002: 3P* -10.751507207 Ry :3P 002: 3P -10.319945885 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801171 0.000000 14883.074703 14888.875874 :RTO002: 2 54.278804 0.000000 39112.309855 39166.588659 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143275 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483347 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431499 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166835 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484178 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432405 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004825 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000854 :DIS : CHARGE DISTANCE ( 0.0004825 for atom 1 spin 1) 0.0002840 :BIG check (qbig,qrms,qtot) 0.161D-03 0.245D-03 0.284D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77574 DISTAN 0.550D-03 % :CHARG: CLM CHARGE TOTAL 3.20606 DISTAN 0.357D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.254D+01 :INFO : Block 2 0.655D+00 :INFO : Block 3 0.139D+01 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 302 :INFO : Reduction 0.5144 Expected 0.1012 Next 0.1913 All 0.5260 :INFO : Bounds 0.818D-01 0.200D+00 0.523D+00 0.818D-01 :DIRM : MEMORY 8/8 RESCALE 3.940 RED 0.514 PRED 0.101 NEXT 0.191 :INFO : DMIXM and Projections 0.818D-01 0.191D+00 :DIRP : |BROYD|= 0.112D-03 |PRATT|= 0.896D-04 ANGLE= 22.8 DEGREES :DIRB : |BROYD|= 0.519D-03 |PRATT|= 0.562D-03 ANGLE= 27.3 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166985 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484213 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432295 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.624309 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.453 0.000 0.000 367.453 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.453 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.453000000 partial forces ------- FeSe.scf0 -------- --------- :ITE326:326. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31461E+00 :EFG001: EFG = 0.48897 *10**21 V / m**2 V20 TOT/SRF= 0.42346 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24448 0.00000 0.00000 -0.24448 0.00000 0.00000 0.00000 -0.24448 0.00000 0.00000 -0.24448 0.00000 0.00000 0.00000 0.48897 0.00000 0.00000 0.48897 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 Se VCOUL-ZERO = 0.12970E+00 :EFG002: EFG = -4.43589 *10**21 V / m**2 V20 TOT/SRF= -3.84160 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21795 0.00000 0.00000 2.21795 0.00000 0.00000 0.00000 2.21795 0.00000 0.00000 2.21795 0.00000 0.00000 0.00000 -4.43589 0.00000 0.00000 -4.43589 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.629 0.000 0.000 1790.629 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489983E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489983E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458177E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458177E-03 :DEN : DENSITY INTEGRALS = -6223.874741 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65664 0.65103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42496 -0.65664 -0.76831 v5,v5c,v5x 0.17186 0.65103 -0.47917 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75322 -0.67782 v5,v5c,v5x 0.07539 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693117 -3.5693117 -3.5608359 -3.5608359 -3.5575265 :EIG00006: -3.5556452 -3.1243741 -3.1243136 -3.1238650 -3.1238441 :EIG00011: -3.1233645 -3.1233645 -3.1233170 -3.1233170 -3.1226275 :EIG00016: -3.1225842 -0.6613215 -0.5701142 -0.0390283 0.0791099 :EIG00021: 0.0954982 0.0954982 0.1524107 0.1593124 0.1593124 :EIG00026: 0.2853427 0.2878283 0.3305698 0.3455640 0.3455640 :EIG00031: 0.3796144 0.4272154 0.5278512 0.5278512 0.5880516 :EIG00036: 0.7364451 0.7983337 0.8923328 0.8923328 0.9149834 :EIG00041: 1.2863715 1.3448341 1.3572921 1.3695106 1.3755341 :EIG00046: 1.3796211 1.3796211 1.4297711 1.4672065 1.4672065 :EIG00051: 1.5864519 1.5864519 1.6774442 1.7094367 1.8900271 :EIG00056: 1.9657937 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082653 0.146917 2.00000000 :BAN00023: 23 0.101148 0.159695 2.00000000 :BAN00024: 24 0.121902 0.179524 2.00000000 :BAN00025: 25 0.157506 0.241799 2.00000000 :BAN00026: 26 0.202939 0.289180 2.00000000 :BAN00027: 27 0.223857 0.300934 2.00000000 :BAN00028: 28 0.226031 0.330570 1.99915326 :BAN00029: 29 0.269996 0.359417 1.92625224 :BAN00030: 30 0.269996 0.359417 1.85907550 :BAN00031: 31 0.307385 0.454411 0.11880557 :BAN00032: 32 0.307650 0.455617 0.09671343 :BAN00033: 33 0.393917 0.527851 0.00000000 :BAN00034: 34 0.393917 0.527851 0.00000000 :BAN00035: 35 0.588052 0.851762 0.00000000 :BAN00036: 36 0.695215 0.862276 0.00000000 :BAN00037: 37 0.771469 0.970855 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83031 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049284 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1831 0.0345 2.1280 4.3101 0.0000 1.3834 1.2365 1.2373 2.3259 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0517 0.3907 0.1033 6.1270 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.507080 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643550 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0780 2.1691 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.477571 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.165843474 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5581036787 = 26.1927155813 sum_i Sigma_oo(i)*n(i)/2= 81.9720048816 *n/2= 81.9876006001 :EORB -0.65112409485 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460134376 Ry :2S 001: 2S -59.384684155 Ry :2PP001: 2P* -51.086825057 Ry :2P 001: 2P -50.169408813 Ry :3S 001: 3S -6.055608966 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.218 0.000 0.000 -1423.218 :1S 002: 1S -918.028422612 Ry :2S 002: 2S -117.294099663 Ry :2PP002: 2P* -105.141697729 Ry :2P 002: 2P -102.072315837 Ry :3S 002: 3S -14.906814576 Ry :3PP002: 3P* -10.751512259 Ry :3P 002: 3P -10.319950978 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801116 0.000000 14883.074832 14888.875948 :RTO002: 2 54.278871 0.000000 39112.309819 39166.588689 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142912 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483506 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431522 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166985 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484213 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432295 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004148 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000725 :DIS : CHARGE DISTANCE ( 0.0004148 for atom 1 spin 1) 0.0002437 :BIG check (qbig,qrms,qtot) 0.138D-03 0.211D-03 0.244D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77574 DISTAN 0.481D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.311D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.258D+01 :INFO : Block 2 0.647D+00 :INFO : Block 3 0.147D+01 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 303 :INFO : Reduction 0.8731 Expected 0.1913 Next 0.0856 All 0.8710 :INFO : Bounds 0.940D-01 0.200D+00 0.117D+01 0.940D-01 :DIRM : MEMORY 8/8 RESCALE 4.044 RED 0.873 PRED 0.191 NEXT 0.086 :INFO : DMIXM and Projections 0.940D-01 0.856D-01 :DIRP : |BROYD|= 0.932D-03 |PRATT|= 0.924D-04 ANGLE= 22.8 DEGREES :DIRB : |BROYD|= 0.441D-02 |PRATT|= 0.563D-03 ANGLE= 27.8 DEGREES MSEC1 MIXING SCHEME WITH 0.094 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167930 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484542 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431493 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.624311 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.411 0.000 0.000 367.411 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.411 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.411000000 partial forces ------- FeSe.scf0 -------- --------- :ITE327:327. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.45472 *10**21 V / m**2 V20 TOT/SRF= 0.39380 -0.05023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22736 0.00000 0.00000 -0.22736 0.00000 0.00000 0.00000 -0.22736 0.00000 0.00000 -0.22736 0.00000 0.00000 0.00000 0.45472 0.00000 0.00000 0.45472 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 Se VCOUL-ZERO = 0.12968E+00 :EFG002: EFG = -4.45051 *10**21 V / m**2 V20 TOT/SRF= -3.85425 0.00933 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22525 0.00000 0.00000 2.22525 0.00000 0.00000 0.00000 2.22525 0.00000 0.00000 2.22525 0.00000 0.00000 0.00000 -4.45051 0.00000 0.00000 -4.45051 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.365 0.000 0.000 1790.365 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491917E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491917E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460668E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460668E-03 :DEN : DENSITY INTEGRALS = -6223.868250 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65665 0.65096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42497 -0.65665 -0.76832 v5,v5c,v5x 0.17182 0.65096 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67782 v5,v5c,v5x 0.07540 0.75321 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694303 -3.5694303 -3.5609555 -3.5609555 -3.5574878 :EIG00006: -3.5556066 -3.1244124 -3.1243519 -3.1239033 -3.1238824 :EIG00011: -3.1233997 -3.1233997 -3.1233522 -3.1233522 -3.1226619 :EIG00016: -3.1226186 -0.6613352 -0.5701331 -0.0390358 0.0790581 :EIG00021: 0.0954912 0.0954912 0.1523246 0.1593005 0.1593005 :EIG00026: 0.2853619 0.2878366 0.3304562 0.3455473 0.3455473 :EIG00031: 0.3794908 0.4271791 0.5278221 0.5278221 0.5880458 :EIG00036: 0.7364022 0.7983443 0.8923189 0.8923189 0.9150040 :EIG00041: 1.2863533 1.3448218 1.3572827 1.3694862 1.3755252 :EIG00046: 1.3796303 1.3796303 1.4297751 1.4671862 1.4671862 :EIG00051: 1.5864235 1.5864235 1.6774166 1.7094420 1.8900044 :EIG00056: 1.9657563 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082645 0.146890 2.00000000 :BAN00023: 23 0.101099 0.159612 2.00000000 :BAN00024: 24 0.121879 0.179514 2.00000000 :BAN00025: 25 0.157493 0.241733 2.00000000 :BAN00026: 26 0.202917 0.289200 2.00000000 :BAN00027: 27 0.223810 0.300935 2.00000000 :BAN00028: 28 0.226027 0.330456 1.99949607 :BAN00029: 29 0.269984 0.359403 1.92610280 :BAN00030: 30 0.269984 0.359403 1.85896719 :BAN00031: 31 0.307367 0.454373 0.11873541 :BAN00032: 32 0.307633 0.455580 0.09669853 :BAN00033: 33 0.393866 0.527822 0.00000000 :BAN00034: 34 0.393866 0.527822 0.00000000 :BAN00035: 35 0.588046 0.851764 0.00000000 :BAN00036: 36 0.695193 0.862253 0.00000000 :BAN00037: 37 0.771439 0.970831 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83025 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049383 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1833 0.0345 2.1280 4.3100 0.0000 1.3832 1.2370 1.2376 2.3255 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1272 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.552683 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643579 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0780 2.1691 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.476175 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168074490 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5581036787 = 26.1927155813 sum_i Sigma_oo(i)*n(i)/2= 81.9720048816 *n/2= 81.9876006001 :EORB -0.65112409485 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460269966 Ry :2S 001: 2S -59.384831879 Ry :2PP001: 2P* -51.086972669 Ry :2P 001: 2P -50.169556405 Ry :3S 001: 3S -6.055682165 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.338 0.000 0.000 -1423.338 :1S 002: 1S -918.028453599 Ry :2S 002: 2S -117.294121838 Ry :2PP002: 2P* -105.141720549 Ry :2P 002: 2P -102.072338566 Ry :3S 002: 3S -14.906851441 Ry :3PP002: 3P* -10.751549185 Ry :3P 002: 3P -10.319988242 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800663 0.000000 14883.075566 14888.876229 :RTO002: 2 54.279348 0.000000 39112.309454 39166.588802 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140336 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484502 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431815 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167930 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484542 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431493 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001058 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000356 :DIS : CHARGE DISTANCE ( 0.0001058 for atom 1 spin 1) 0.0000707 :BIG check (qbig,qrms,qtot) 0.353D-04 0.558D-04 0.707D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77580 DISTAN 0.130D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.668D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.262D+01 :INFO : Block 2 0.644D+00 :INFO : Block 3 0.150D+01 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 304 :INFO : Reduction 0.2435 Expected 0.0856 Next 0.3239 All 0.2166 :INFO : Bounds 0.188D+00 0.200D+00 0.309D+00 0.188D+00 :DIRM : MEMORY 8/8 RESCALE 4.112 RED 0.244 PRED 0.086 NEXT 0.324 :INFO : DMIXM and Projections 0.188D+00 0.324D+00 :DIRP : |BROYD|= 0.105D-03 |PRATT|= 0.506D-04 ANGLE= 15.7 DEGREES :DIRB : |BROYD|= 0.320D-03 |PRATT|= 0.244D-03 ANGLE= 31.3 DEGREES MSEC1 MIXING SCHEME WITH 0.188 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167816 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484471 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431621 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.624327 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.027 0.000 0.000 367.027 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.027 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.027000000 partial forces ------- FeSe.scf0 -------- --------- :ITE328:328. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31467E+00 :EFG001: EFG = 0.45817 *10**21 V / m**2 V20 TOT/SRF= 0.39678 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22908 0.00000 0.00000 -0.22908 0.00000 0.00000 0.00000 -0.22908 0.00000 0.00000 -0.22908 0.00000 0.00000 0.00000 0.45817 0.00000 0.00000 0.45817 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 Se VCOUL-ZERO = 0.12968E+00 :EFG002: EFG = -4.44838 *10**21 V / m**2 V20 TOT/SRF= -3.85241 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22419 0.00000 0.00000 2.22419 0.00000 0.00000 0.00000 2.22419 0.00000 0.00000 2.22419 0.00000 0.00000 0.00000 -4.44838 0.00000 0.00000 -4.44838 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.274 0.000 0.000 1790.274 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492064E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492064E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460703E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460703E-03 :DEN : DENSITY INTEGRALS = -6223.868675 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65665 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42497 -0.65665 -0.76832 v5,v5c,v5x 0.17182 0.65097 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67782 v5,v5c,v5x 0.07540 0.75321 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694228 -3.5694228 -3.5609480 -3.5609480 -3.5574945 :EIG00006: -3.5556133 -3.1244074 -3.1243469 -3.1238983 -3.1238774 :EIG00011: -3.1233954 -3.1233954 -3.1233479 -3.1233479 -3.1226579 :EIG00016: -3.1226146 -0.6613334 -0.5701306 -0.0390358 0.0790613 :EIG00021: 0.0954907 0.0954907 0.1523298 0.1593014 0.1593014 :EIG00026: 0.2853579 0.2878338 0.3304636 0.3455465 0.3455465 :EIG00031: 0.3794988 0.4271814 0.5278239 0.5278239 0.5880453 :EIG00036: 0.7364041 0.7983430 0.8923196 0.8923196 0.9150028 :EIG00041: 1.2863544 1.3448223 1.3572836 1.3694887 1.3755251 :EIG00046: 1.3796285 1.3796285 1.4297755 1.4671876 1.4671876 :EIG00051: 1.5864254 1.5864254 1.6774135 1.7094412 1.8900025 :EIG00056: 1.9657589 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082645 0.146892 2.00000000 :BAN00023: 23 0.101102 0.159617 2.00000000 :BAN00024: 24 0.121880 0.179515 2.00000000 :BAN00025: 25 0.157494 0.241737 2.00000000 :BAN00026: 26 0.202917 0.289196 2.00000000 :BAN00027: 27 0.223812 0.300933 2.00000000 :BAN00028: 28 0.226025 0.330464 1.99947061 :BAN00029: 29 0.269982 0.359402 1.92611474 :BAN00030: 30 0.269982 0.359402 1.85897805 :BAN00031: 31 0.307366 0.454375 0.11873909 :BAN00032: 32 0.307631 0.455582 0.09669750 :BAN00033: 33 0.393868 0.527824 0.00000000 :BAN00034: 34 0.393868 0.527824 0.00000000 :BAN00035: 35 0.588045 0.851764 0.00000000 :BAN00036: 36 0.695193 0.862254 0.00000000 :BAN00037: 37 0.771441 0.970833 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049391 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1833 0.0345 2.1280 4.3100 0.0000 1.3832 1.2370 1.2376 2.3256 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1272 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.548556 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643566 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0780 2.1691 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.476387 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167920520 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5581036787 = 26.1927155813 sum_i Sigma_oo(i)*n(i)/2= 81.9720048816 *n/2= 81.9876006001 :EORB -0.65112409485 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460265697 Ry :2S 001: 2S -59.384824123 Ry :2PP001: 2P* -51.086965230 Ry :2P 001: 2P -50.169548940 Ry :3S 001: 3S -6.055678875 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.256 0.000 0.000 -1423.256 :1S 002: 1S -918.028450747 Ry :2S 002: 2S -117.294119815 Ry :2PP002: 2P* -105.141718505 Ry :2P 002: 2P -102.072336526 Ry :3S 002: 3S -14.906846857 Ry :3PP002: 3P* -10.751544594 Ry :3P 002: 3P -10.319983595 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800715 0.000000 14883.075470 14888.876185 :RTO002: 2 54.279271 0.000000 39112.309492 39166.588764 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140439 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484576 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431690 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167816 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484471 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431621 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000665 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000130 :DIS : CHARGE DISTANCE ( 0.0000665 for atom 1 spin 1) 0.0000398 :BIG check (qbig,qrms,qtot) 0.222D-04 0.339D-04 0.398D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77579 DISTAN 0.743D-04 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.409D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.266D+01 :INFO : Block 2 0.639D+00 :INFO : Block 3 0.156D+01 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 305 :INFO : Reduction 0.5935 Expected 0.3239 Next 0.3405 All 0.6111 :INFO : Bounds 0.307D+00 0.200D+00 0.294D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.197 RED 0.593 PRED 0.324 NEXT 0.341 :INFO : DMIXM and Projections 0.200D+00 0.341D+00 :DIRP : |BROYD|= 0.304D-03 |PRATT|= 0.315D-04 ANGLE= 43.5 DEGREES :DIRB : |BROYD|= 0.117D-02 |PRATT|= 0.159D-03 ANGLE= 46.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167450 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484359 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431916 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.624330 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.018 0.000 0.000 367.018 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.018 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.018000000 partial forces ------- FeSe.scf0 -------- --------- :ITE329:329. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31465E+00 :EFG001: EFG = 0.46881 *10**21 V / m**2 V20 TOT/SRF= 0.40600 -0.05021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23440 0.00000 0.00000 -0.23440 0.00000 0.00000 0.00000 -0.23440 0.00000 0.00000 -0.23440 0.00000 0.00000 0.00000 0.46881 0.00000 0.00000 0.46881 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.44232 *10**21 V / m**2 V20 TOT/SRF= -3.84716 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22116 0.00000 0.00000 2.22116 0.00000 0.00000 0.00000 2.22116 0.00000 0.00000 2.22116 0.00000 0.00000 0.00000 -4.44232 0.00000 0.00000 -4.44232 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.049 0.000 0.000 1790.049 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492068E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492068E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460408E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460408E-03 :DEN : DENSITY INTEGRALS = -6223.870698 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65665 0.65098 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42496 -0.65665 -0.76831 v5,v5c,v5x 0.17183 0.65098 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693844 -3.5693844 -3.5609093 -3.5609093 -3.5575035 :EIG00006: -3.5556223 -3.1243952 -3.1243347 -3.1238860 -3.1238651 :EIG00011: -3.1233850 -3.1233850 -3.1233374 -3.1233374 -3.1226480 :EIG00016: -3.1226047 -0.6613286 -0.5701242 -0.0390335 0.0790785 :EIG00021: 0.0954946 0.0954946 0.1523585 0.1593061 0.1593061 :EIG00026: 0.2853545 0.2878327 0.3305007 0.3455535 0.3455535 :EIG00031: 0.3795386 0.4271903 0.5278334 0.5278334 0.5880462 :EIG00036: 0.7364171 0.7983409 0.8923241 0.8923241 0.9149980 :EIG00041: 1.2863586 1.3448246 1.3572861 1.3694965 1.3755264 :EIG00046: 1.3796266 1.3796266 1.4297756 1.4671922 1.4671922 :EIG00051: 1.5864321 1.5864321 1.6774132 1.7094400 1.8900033 :EIG00056: 1.9657704 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082649 0.146902 2.00000000 :BAN00023: 23 0.101118 0.159645 2.00000000 :BAN00024: 24 0.121889 0.179519 2.00000000 :BAN00025: 25 0.157499 0.241759 2.00000000 :BAN00026: 26 0.202926 0.289192 2.00000000 :BAN00027: 27 0.223829 0.300933 2.00000000 :BAN00028: 28 0.226028 0.330501 1.99936870 :BAN00029: 29 0.269989 0.359408 1.92616104 :BAN00030: 30 0.269989 0.359408 1.85900719 :BAN00031: 31 0.307374 0.454387 0.11876075 :BAN00032: 32 0.307639 0.455594 0.09670232 :BAN00033: 33 0.393886 0.527833 0.00000000 :BAN00034: 34 0.393886 0.527833 0.00000000 :BAN00035: 35 0.588046 0.851765 0.00000000 :BAN00036: 36 0.695197 0.862259 0.00000000 :BAN00037: 37 0.771449 0.970840 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83028 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049344 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1832 0.0345 2.1280 4.3101 0.0000 1.3833 1.2368 1.2375 2.3257 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1271 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.534875 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643565 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0780 2.1691 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.477264 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167173617 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5581036787 = 26.1927155813 sum_i Sigma_oo(i)*n(i)/2= 81.9720048816 *n/2= 81.9876006001 :EORB -0.65112409485 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460227331 Ry :2S 001: 2S -59.384778826 Ry :2PP001: 2P* -51.086920372 Ry :2P 001: 2P -50.169504051 Ry :3S 001: 3S -6.055654129 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.042 0.000 0.000 -1423.042 :1S 002: 1S -918.028442070 Ry :2S 002: 2S -117.294113889 Ry :2PP002: 2P* -105.141712406 Ry :2P 002: 2P -102.072330452 Ry :3S 002: 3S -14.906835616 Ry :3PP002: 3P* -10.751533331 Ry :3P 002: 3P -10.319972211 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800834 0.000000 14883.075155 14888.875989 :RTO002: 2 54.279084 0.000000 39112.309581 39166.588665 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141400 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484106 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431679 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167450 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484359 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431916 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000997 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000215 :DIS : CHARGE DISTANCE ( 0.0000997 for atom 1 spin 1) 0.0000606 :BIG check (qbig,qrms,qtot) 0.332D-04 0.510D-04 0.606D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77577 DISTAN 0.143D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.732D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.296D+01 :INFO : Block 2 0.627D+00 :INFO : Block 3 0.170D+01 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 306 :INFO : Reduction 1.8575 Expected 0.3405 Next 0.0956 All 1.7964 :INFO : Bounds 0.111D+00 0.200D+00 0.105D+01 0.111D+00 :DIRM : MEMORY 8/8 RESCALE 4.736 RED 1.858 PRED 0.341 NEXT 0.096 :INFO : DMIXM and Projections 0.111D+00 0.956D-01 :DIRP : |BROYD|= 0.235D-03 |PRATT|= 0.381D-04 ANGLE= 23.1 DEGREES :DIRB : |BROYD|= 0.879D-03 |PRATT|= 0.160D-03 ANGLE= 30.5 DEGREES MSEC1 MIXING SCHEME WITH 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167697 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484413 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431738 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.624321 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.007 0.000 0.000 367.007 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.007 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.007000000 partial forces ------- FeSe.scf0 -------- --------- :ITE330:330. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31466E+00 :EFG001: EFG = 0.46251 *10**21 V / m**2 V20 TOT/SRF= 0.40054 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23125 0.00000 0.00000 -0.23125 0.00000 0.00000 0.00000 -0.23125 0.00000 0.00000 -0.23125 0.00000 0.00000 0.00000 0.46251 0.00000 0.00000 0.46251 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.44588 *10**21 V / m**2 V20 TOT/SRF= -3.85024 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22294 0.00000 0.00000 2.22294 0.00000 0.00000 0.00000 2.22294 0.00000 0.00000 2.22294 0.00000 0.00000 0.00000 -4.44588 0.00000 0.00000 -4.44588 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.069 0.000 0.000 1790.069 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492297E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492297E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460729E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460729E-03 :DEN : DENSITY INTEGRALS = -6223.869141 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65665 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42497 -0.65665 -0.76831 v5,v5c,v5x 0.17182 0.65097 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67782 v5,v5c,v5x 0.07540 0.75321 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694102 -3.5694102 -3.5609353 -3.5609353 -3.5574968 :EIG00006: -3.5556156 -3.1244057 -3.1243452 -3.1238966 -3.1238757 :EIG00011: -3.1233946 -3.1233946 -3.1233471 -3.1233471 -3.1226574 :EIG00016: -3.1226141 -0.6613322 -0.5701288 -0.0390361 0.0790661 :EIG00021: 0.0954920 0.0954920 0.1523387 0.1593028 0.1593028 :EIG00026: 0.2853576 0.2878338 0.3304756 0.3455489 0.3455489 :EIG00031: 0.3795116 0.4271831 0.5278271 0.5278271 0.5880444 :EIG00036: 0.7364075 0.7983426 0.8923201 0.8923201 0.9150022 :EIG00041: 1.2863551 1.3448226 1.3572839 1.3694915 1.3755245 :EIG00046: 1.3796270 1.3796270 1.4297758 1.4671885 1.4671885 :EIG00051: 1.5864267 1.5864267 1.6774086 1.7094405 1.8899988 :EIG00056: 1.9657623 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082646 0.146895 2.00000000 :BAN00023: 23 0.101107 0.159625 2.00000000 :BAN00024: 24 0.121883 0.179516 2.00000000 :BAN00025: 25 0.157496 0.241744 2.00000000 :BAN00026: 26 0.202920 0.289195 2.00000000 :BAN00027: 27 0.223817 0.300933 2.00000000 :BAN00028: 28 0.226026 0.330476 1.99943854 :BAN00029: 29 0.269985 0.359404 1.92612986 :BAN00030: 30 0.269985 0.359404 1.85898718 :BAN00031: 31 0.307369 0.454379 0.11874547 :BAN00032: 32 0.307634 0.455586 0.09669896 :BAN00033: 33 0.393874 0.527827 0.00000000 :BAN00034: 34 0.393874 0.527827 0.00000000 :BAN00035: 35 0.588044 0.851764 0.00000000 :BAN00036: 36 0.695193 0.862255 0.00000000 :BAN00037: 37 0.771443 0.970835 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049373 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1833 0.0345 2.1280 4.3100 0.0000 1.3832 1.2369 1.2376 2.3256 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1271 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.544230 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643567 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0780 2.1691 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.476856 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167729677 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5581036787 = 26.1927155813 sum_i Sigma_oo(i)*n(i)/2= 81.9720048816 *n/2= 81.9876006001 :EORB -0.65112409485 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460255534 Ry :2S 001: 2S -59.384809099 Ry :2PP001: 2P* -51.086950654 Ry :2P 001: 2P -50.169534327 Ry :3S 001: 3S -6.055670393 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.105 0.000 0.000 -1423.105 :1S 002: 1S -918.028452120 Ry :2S 002: 2S -117.294122581 Ry :2PP002: 2P* -105.141721209 Ry :2P 002: 2P -102.072339239 Ry :3S 002: 3S -14.906845802 Ry :3PP002: 3P* -10.751543504 Ry :3P 002: 3P -10.319982410 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800759 0.000000 14883.075378 14888.876137 :RTO002: 2 54.279221 0.000000 39112.309574 39166.588795 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140783 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484394 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431699 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167697 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484413 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431738 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000074 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000040 :DIS : CHARGE DISTANCE ( 0.0000074 for atom 1 spin 1) 0.0000057 :BIG check (qbig,qrms,qtot) 0.246D-05 0.420D-05 0.571D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77576 DISTAN 0.339D-04 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.513D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.260D+01 :INFO : Block 2 0.640D+00 :INFO : Block 3 0.156D+01 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 307 :INFO : Reduction 0.1749 Expected 0.0956 Next 0.7782 All 0.0845 :INFO : Bounds 0.223D+00 0.200D+00 0.129D+00 0.129D+00 :DIRM : MEMORY 8/8 RESCALE 4.105 RED 0.175 PRED 0.096 NEXT 0.778 :INFO : DMIXM and Projections 0.129D+00 0.778D+00 :DIRP : |BROYD|= 0.214D-04 |PRATT|= 0.903D-05 ANGLE= 8.8 DEGREES :DIRB : |BROYD|= 0.341D-04 |PRATT|= 0.155D-04 ANGLE= 9.7 DEGREES MSEC1 MIXING SCHEME WITH 0.129 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167733 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484406 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431728 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.624326 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.964 0.000 0.000 366.964 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.964 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.964000000 partial forces ------- FeSe.scf0 -------- --------- :ITE331:331. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31466E+00 :EFG001: EFG = 0.46296 *10**21 V / m**2 V20 TOT/SRF= 0.40093 -0.05023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23148 0.00000 0.00000 -0.23148 0.00000 0.00000 0.00000 -0.23148 0.00000 0.00000 -0.23148 0.00000 0.00000 0.00000 0.46296 0.00000 0.00000 0.46296 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.44610 *10**21 V / m**2 V20 TOT/SRF= -3.85044 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22305 0.00000 0.00000 2.22305 0.00000 0.00000 0.00000 2.22305 0.00000 0.00000 2.22305 0.00000 0.00000 0.00000 -4.44610 0.00000 0.00000 -4.44610 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.062 0.000 0.000 1790.062 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492273E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492273E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460686E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460686E-03 :DEN : DENSITY INTEGRALS = -6223.869080 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65665 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42497 -0.65665 -0.76831 v5,v5c,v5x 0.17183 0.65097 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67782 v5,v5c,v5x 0.07540 0.75321 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694106 -3.5694106 -3.5609356 -3.5609356 -3.5574972 :EIG00006: -3.5556160 -3.1244067 -3.1243462 -3.1238976 -3.1238767 :EIG00011: -3.1233956 -3.1233956 -3.1233480 -3.1233480 -3.1226583 :EIG00016: -3.1226150 -0.6613326 -0.5701292 -0.0390365 0.0790656 :EIG00021: 0.0954916 0.0954916 0.1523381 0.1593025 0.1593025 :EIG00026: 0.2853573 0.2878335 0.3304752 0.3455485 0.3455485 :EIG00031: 0.3795112 0.4271828 0.5278268 0.5278268 0.5880441 :EIG00036: 0.7364072 0.7983424 0.8923197 0.8923197 0.9150022 :EIG00041: 1.2863549 1.3448225 1.3572837 1.3694914 1.3755244 :EIG00046: 1.3796267 1.3796267 1.4297756 1.4671884 1.4671884 :EIG00051: 1.5864265 1.5864265 1.6774083 1.7094403 1.8899985 :EIG00056: 1.9657620 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082645 0.146895 2.00000000 :BAN00023: 23 0.101106 0.159625 2.00000000 :BAN00024: 24 0.121882 0.179516 2.00000000 :BAN00025: 25 0.157495 0.241743 2.00000000 :BAN00026: 26 0.202919 0.289195 2.00000000 :BAN00027: 27 0.223817 0.300933 2.00000000 :BAN00028: 28 0.226026 0.330475 1.99943870 :BAN00029: 29 0.269984 0.359404 1.92612980 :BAN00030: 30 0.269984 0.359404 1.85898751 :BAN00031: 31 0.307368 0.454379 0.11874520 :BAN00032: 32 0.307634 0.455586 0.09669879 :BAN00033: 33 0.393874 0.527827 0.00000000 :BAN00034: 34 0.393874 0.527827 0.00000000 :BAN00035: 35 0.588044 0.851764 0.00000000 :BAN00036: 36 0.695193 0.862254 0.00000000 :BAN00037: 37 0.771443 0.970834 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048883 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1827 0.0345 2.1280 4.3101 0.0000 1.3819 1.2378 1.2378 2.3251 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3908 0.1033 6.1266 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.616547 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643835 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183910.0437 0.0108 0.7443 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0779 2.1693 0.0996 0.0618 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.467779 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167026947 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5561916073 = 26.1930393499 sum_i Sigma_oo(i)*n(i)/2= 81.9734014039 *n/2= 82.0710347227 :EORB -0.663669755076 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460255637 Ry :2S 001: 2S -59.384809073 Ry :2PP001: 2P* -51.086950640 Ry :2P 001: 2P -50.169534312 Ry :3S 001: 3S -6.055670780 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.101 0.000 0.000 -1423.101 :1S 002: 1S -918.028452242 Ry :2S 002: 2S -117.294123261 Ry :2PP002: 2P* -105.141721807 Ry :2P 002: 2P -102.072339848 Ry :3S 002: 3S -14.906846767 Ry :3PP002: 3P* -10.751544458 Ry :3P 002: 3P -10.319983362 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801076 0.000000 14883.075412 14888.876488 :RTO002: 2 54.279638 0.000000 39112.309572 39166.589210 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145216 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479495 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6434381 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167733 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484406 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431728 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003628 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002381 :DIS : CHARGE DISTANCE ( 0.0003628 for atom 1 spin 1) 0.0003004 :BIG check (qbig,qrms,qtot) 0.121D-03 0.217D-03 0.300D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77575 DISTAN 0.491D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.302D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.261D+01 :INFO : Block 2 0.646D+00 :INFO : Block 3 0.148D+01 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 308 :INFO : Reduction 42.8130 Expected 0.7782 Next 0.0214 All 48.4848 :INFO : Bounds 0.643D-01 0.200D+00 0.468D+01 0.643D-01 :DIRM : MEMORY 8/8 RESCALE 4.094 RED 42.813 PRED 0.778 NEXT 0.021 :INFO : DMIXM and Projections 0.643D-01 0.214D-01 :DIRP : |BROYD|= 0.283D-04 |PRATT|= 0.653D-04 ANGLE= 61.2 DEGREES :DIRB : |BROYD|= 0.446D-04 |PRATT|= 0.374D-03 ANGLE= 83.8 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167695 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484416 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431736 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.636136 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.961 0.000 0.000 366.961 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.961 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.961000000 partial forces ------- FeSe.scf0 -------- --------- :ITE332:332. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31466E+00 :EFG001: EFG = 0.46232 *10**21 V / m**2 V20 TOT/SRF= 0.40038 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23116 0.00000 0.00000 -0.23116 0.00000 0.00000 0.00000 -0.23116 0.00000 0.00000 -0.23116 0.00000 0.00000 0.00000 0.46232 0.00000 0.00000 0.46232 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.44590 *10**21 V / m**2 V20 TOT/SRF= -3.85027 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22295 0.00000 0.00000 2.22295 0.00000 0.00000 0.00000 2.22295 0.00000 0.00000 2.22295 0.00000 0.00000 0.00000 -4.44590 0.00000 0.00000 -4.44590 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.094 0.000 0.000 1790.094 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492296E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492296E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460753E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460753E-03 :DEN : DENSITY INTEGRALS = -6223.869175 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65665 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42497 -0.65665 -0.76832 v5,v5c,v5x 0.17183 0.65097 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694099 -3.5694099 -3.5609349 -3.5609349 -3.5574965 :EIG00006: -3.5556153 -3.1244056 -3.1243451 -3.1238965 -3.1238756 :EIG00011: -3.1233946 -3.1233946 -3.1233470 -3.1233470 -3.1226573 :EIG00016: -3.1226140 -0.6613323 -0.5701289 -0.0390359 0.0790663 :EIG00021: 0.0954920 0.0954920 0.1523389 0.1593028 0.1593028 :EIG00026: 0.2853577 0.2878340 0.3304758 0.3455491 0.3455491 :EIG00031: 0.3795119 0.4271833 0.5278272 0.5278272 0.5880444 :EIG00036: 0.7364075 0.7983427 0.8923202 0.8923202 0.9150021 :EIG00041: 1.2863553 1.3448227 1.3572839 1.3694915 1.3755247 :EIG00046: 1.3796270 1.3796270 1.4297757 1.4671885 1.4671885 :EIG00051: 1.5864268 1.5864268 1.6774086 1.7094405 1.8899989 :EIG00056: 1.9657624 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082646 0.146895 2.00000000 :BAN00023: 23 0.101107 0.159626 2.00000000 :BAN00024: 24 0.121883 0.179516 2.00000000 :BAN00025: 25 0.157496 0.241744 2.00000000 :BAN00026: 26 0.202920 0.289195 2.00000000 :BAN00027: 27 0.223817 0.300933 2.00000000 :BAN00028: 28 0.226026 0.330476 1.99943828 :BAN00029: 29 0.269985 0.359404 1.92612996 :BAN00030: 30 0.269985 0.359404 1.85898712 :BAN00031: 31 0.307369 0.454379 0.11874558 :BAN00032: 32 0.307634 0.455586 0.09669906 :BAN00033: 33 0.393874 0.527827 0.00000000 :BAN00034: 34 0.393874 0.527827 0.00000000 :BAN00035: 35 0.588044 0.851764 0.00000000 :BAN00036: 36 0.695193 0.862255 0.00000000 :BAN00037: 37 0.771443 0.970835 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048881 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1827 0.0345 2.1280 4.3101 0.0000 1.3819 1.2378 1.2378 2.3251 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3908 0.1033 6.1266 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.616583 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643836 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183910.0437 0.0108 0.7443 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0779 2.1693 0.0996 0.0618 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.467806 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166984299 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5561916073 = 26.1930393499 sum_i Sigma_oo(i)*n(i)/2= 81.9734014039 *n/2= 82.0710347227 :EORB -0.663669755076 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460254108 Ry :2S 001: 2S -59.384808193 Ry :2PP001: 2P* -51.086949676 Ry :2P 001: 2P -50.169533356 Ry :3S 001: 3S -6.055670064 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.120 0.000 0.000 -1423.120 :1S 002: 1S -918.028452141 Ry :2S 002: 2S -117.294122446 Ry :2PP002: 2P* -105.141721093 Ry :2P 002: 2P -102.072339120 Ry :3S 002: 3S -14.906845703 Ry :3PP002: 3P* -10.751543407 Ry :3P 002: 3P -10.319982316 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801073 0.000000 14883.075349 14888.876422 :RTO002: 2 54.279625 0.000000 39112.309570 39166.589195 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145250 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479473 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6434388 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167695 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484416 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431736 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003651 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002385 :DIS : CHARGE DISTANCE ( 0.0003651 for atom 1 spin 1) 0.0003018 :BIG check (qbig,qrms,qtot) 0.122D-03 0.218D-03 0.302D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77577 DISTAN 0.486D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.302D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.263D+01 :INFO : Block 2 0.652D+00 :INFO : Block 3 0.141D+01 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 309 :INFO : Reduction 0.9949 Expected 0.0214 Next 0.0112 All 1.0012 :INFO : Bounds 0.642D-01 0.200D+00 0.889D+01 0.642D-01 :DIRM : MEMORY 8/8 RESCALE 4.095 RED 0.995 PRED 0.021 NEXT 0.011 :INFO : DMIXM and Projections 0.642D-01 0.112D-01 :DIRP : |BROYD|= 0.628D-04 |PRATT|= 0.645D-04 ANGLE= 115.6 DEGREES :DIRB : |BROYD|= 0.941D-04 |PRATT|= 0.374D-03 ANGLE= 86.1 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167783 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484395 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431713 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.636135 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.974 0.000 0.000 366.974 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.974 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.974000000 partial forces ------- FeSe.scf0 -------- --------- :ITE333:333. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31466E+00 :EFG001: EFG = 0.46395 *10**21 V / m**2 V20 TOT/SRF= 0.40179 -0.05023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23197 0.00000 0.00000 -0.23197 0.00000 0.00000 0.00000 -0.23197 0.00000 0.00000 -0.23197 0.00000 0.00000 0.00000 0.46395 0.00000 0.00000 0.46395 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.44640 *10**21 V / m**2 V20 TOT/SRF= -3.85070 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22320 0.00000 0.00000 2.22320 0.00000 0.00000 0.00000 2.22320 0.00000 0.00000 2.22320 0.00000 0.00000 0.00000 -4.44640 0.00000 0.00000 -4.44640 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.027 0.000 0.000 1790.027 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492188E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492188E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460550E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460550E-03 :DEN : DENSITY INTEGRALS = -6223.869045 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65666 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42497 -0.65666 -0.76831 v5,v5c,v5x 0.17182 0.65097 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67782 v5,v5c,v5x 0.07540 0.75321 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694106 -3.5694106 -3.5609357 -3.5609357 -3.5574984 :EIG00006: -3.5556172 -3.1244074 -3.1243470 -3.1238983 -3.1238775 :EIG00011: -3.1233962 -3.1233962 -3.1233486 -3.1233486 -3.1226588 :EIG00016: -3.1226155 -0.6613328 -0.5701295 -0.0390370 0.0790654 :EIG00021: 0.0954912 0.0954912 0.1523380 0.1593022 0.1593022 :EIG00026: 0.2853567 0.2878329 0.3304752 0.3455480 0.3455480 :EIG00031: 0.3795112 0.4271825 0.5278263 0.5278263 0.5880441 :EIG00036: 0.7364074 0.7983420 0.8923194 0.8923194 0.9150020 :EIG00041: 1.2863545 1.3448223 1.3572835 1.3694912 1.3755242 :EIG00046: 1.3796266 1.3796266 1.4297754 1.4671883 1.4671883 :EIG00051: 1.5864262 1.5864262 1.6774090 1.7094401 1.8899989 :EIG00056: 1.9657618 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082645 0.146895 2.00000000 :BAN00023: 23 0.101106 0.159625 2.00000000 :BAN00024: 24 0.121882 0.179515 2.00000000 :BAN00025: 25 0.157495 0.241743 2.00000000 :BAN00026: 26 0.202919 0.289194 2.00000000 :BAN00027: 27 0.223816 0.300932 2.00000000 :BAN00028: 28 0.226025 0.330475 1.99943691 :BAN00029: 29 0.269984 0.359403 1.92613059 :BAN00030: 30 0.269984 0.359403 1.85898840 :BAN00031: 31 0.307368 0.454378 0.11874544 :BAN00032: 32 0.307633 0.455585 0.09669866 :BAN00033: 33 0.393873 0.527826 0.00000000 :BAN00034: 34 0.393873 0.527826 0.00000000 :BAN00035: 35 0.588044 0.851764 0.00000000 :BAN00036: 36 0.695193 0.862254 0.00000000 :BAN00037: 37 0.771443 0.970834 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048884 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1827 0.0345 2.1280 4.3101 0.0000 1.3819 1.2378 1.2378 2.3251 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3908 0.1033 6.1266 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.616196 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643835 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183910.0437 0.0108 0.7443 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0779 2.1693 0.0996 0.0618 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.467747 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167054425 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5561916073 = 26.1930393499 sum_i Sigma_oo(i)*n(i)/2= 81.9734014039 *n/2= 82.0710347227 :EORB -0.663669755076 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460256469 Ry :2S 001: 2S -59.384809386 Ry :2PP001: 2P* -51.086951021 Ry :2P 001: 2P -50.169534688 Ry :3S 001: 3S -6.055671178 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.080 0.000 0.000 -1423.080 :1S 002: 1S -918.028450737 Ry :2S 002: 2S -117.294122858 Ry :2PP002: 2P* -105.141721231 Ry :2P 002: 2P -102.072339296 Ry :3S 002: 3S -14.906847449 Ry :3PP002: 3P* -10.751545126 Ry :3P 002: 3P -10.319984041 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801076 0.000000 14883.075504 14888.876581 :RTO002: 2 54.279648 0.000000 39112.309555 39166.589202 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145197 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479505 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6434381 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167783 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484395 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431713 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003613 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002391 :DIS : CHARGE DISTANCE ( 0.0003613 for atom 1 spin 1) 0.0003002 :BIG check (qbig,qrms,qtot) 0.120D-03 0.217D-03 0.300D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77573 DISTAN 0.498D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.300D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.265D+01 :INFO : Block 2 0.657D+00 :INFO : Block 3 0.136D+01 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 310 :INFO : Reduction 1.0104 Expected 0.0112 Next 0.0127 All 0.9950 :INFO : Bounds 0.645D-01 0.200D+00 0.790D+01 0.645D-01 :DIRM : MEMORY 8/8 RESCALE 4.091 RED 1.010 PRED 0.011 NEXT 0.013 :INFO : DMIXM and Projections 0.645D-01 0.127D-01 :DIRP : |BROYD|= 0.284D-05 |PRATT|= 0.664D-04 ANGLE= 53.2 DEGREES :DIRB : |BROYD|= 0.779D-05 |PRATT|= 0.374D-03 ANGLE= 75.8 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167778 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484394 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431717 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.636135 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.947 0.000 0.000 366.947 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.947 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.947000000 partial forces ------- FeSe.scf0 -------- --------- :ITE334:334. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31466E+00 :EFG001: EFG = 0.46400 *10**21 V / m**2 V20 TOT/SRF= 0.40184 -0.05023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23200 0.00000 0.00000 -0.23200 0.00000 0.00000 0.00000 -0.23200 0.00000 0.00000 -0.23200 0.00000 0.00000 0.00000 0.46400 0.00000 0.00000 0.46400 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.44632 *10**21 V / m**2 V20 TOT/SRF= -3.85063 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22316 0.00000 0.00000 2.22316 0.00000 0.00000 0.00000 2.22316 0.00000 0.00000 2.22316 0.00000 0.00000 0.00000 -4.44632 0.00000 0.00000 -4.44632 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.013 0.000 0.000 1790.013 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492195E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492195E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460550E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460550E-03 :DEN : DENSITY INTEGRALS = -6223.869054 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65666 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42497 -0.65666 -0.76831 v5,v5c,v5x 0.17182 0.65097 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67782 v5,v5c,v5x 0.07540 0.75321 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694105 -3.5694105 -3.5609356 -3.5609356 -3.5574986 :EIG00006: -3.5556174 -3.1244072 -3.1243467 -3.1238981 -3.1238772 :EIG00011: -3.1233960 -3.1233960 -3.1233484 -3.1233484 -3.1226586 :EIG00016: -3.1226153 -0.6613327 -0.5701293 -0.0390370 0.0790655 :EIG00021: 0.0954913 0.0954913 0.1523382 0.1593023 0.1593023 :EIG00026: 0.2853566 0.2878328 0.3304754 0.3455480 0.3455480 :EIG00031: 0.3795113 0.4271825 0.5278263 0.5278263 0.5880442 :EIG00036: 0.7364075 0.7983420 0.8923194 0.8923194 0.9150020 :EIG00041: 1.2863545 1.3448223 1.3572835 1.3694912 1.3755242 :EIG00046: 1.3796266 1.3796266 1.4297755 1.4671883 1.4671883 :EIG00051: 1.5864262 1.5864262 1.6774090 1.7094401 1.8899989 :EIG00056: 1.9657618 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082645 0.146895 2.00000000 :BAN00023: 23 0.101106 0.159625 2.00000000 :BAN00024: 24 0.121882 0.179516 2.00000000 :BAN00025: 25 0.157495 0.241743 2.00000000 :BAN00026: 26 0.202919 0.289194 2.00000000 :BAN00027: 27 0.223817 0.300932 2.00000000 :BAN00028: 28 0.226025 0.330475 1.99943639 :BAN00029: 29 0.269984 0.359403 1.92613082 :BAN00030: 30 0.269984 0.359403 1.85898855 :BAN00031: 31 0.307368 0.454378 0.11874558 :BAN00032: 32 0.307633 0.455585 0.09669866 :BAN00033: 33 0.393873 0.527826 0.00000000 :BAN00034: 34 0.393873 0.527826 0.00000000 :BAN00035: 35 0.588044 0.851764 0.00000000 :BAN00036: 36 0.695193 0.862254 0.00000000 :BAN00037: 37 0.771443 0.970834 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048883 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1827 0.0345 2.1280 4.3101 0.0000 1.3819 1.2378 1.2378 2.3251 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3908 0.1033 6.1266 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.616107 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643835 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183910.0437 0.0108 0.7443 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0779 2.1693 0.0996 0.0618 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.467764 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999998 :SUM : SUM OF EIGENVALUES = -103.167048949 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5561916073 = 26.1930393499 sum_i Sigma_oo(i)*n(i)/2= 81.9734014039 *n/2= 82.0710347227 :EORB -0.663669755076 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460256916 Ry :2S 001: 2S -59.384809647 Ry :2PP001: 2P* -51.086951308 Ry :2P 001: 2P -50.169534972 Ry :3S 001: 3S -6.055671189 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.072 0.000 0.000 -1423.072 :1S 002: 1S -918.028450461 Ry :2S 002: 2S -117.294122596 Ry :2PP002: 2P* -105.141720967 Ry :2P 002: 2P -102.072339033 Ry :3S 002: 3S -14.906847214 Ry :3PP002: 3P* -10.751544892 Ry :3P 002: 3P -10.319983808 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801075 0.000000 14883.075510 14888.876586 :RTO002: 2 54.279643 0.000000 39112.309555 39166.589198 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145197 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479500 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6434378 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167778 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484394 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431717 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003616 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002386 :DIS : CHARGE DISTANCE ( 0.0003616 for atom 1 spin 1) 0.0003001 :BIG check (qbig,qrms,qtot) 0.121D-03 0.217D-03 0.300D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77573 DISTAN 0.498D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.300D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.266D+01 :INFO : Block 2 0.664D+00 :INFO : Block 3 0.130D+01 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 311 :INFO : Reduction 0.9991 Expected 0.0127 Next 0.0071 All 0.9994 :INFO : Bounds 0.645D-01 0.200D+00 0.141D+02 0.645D-01 :DIRM : MEMORY 8/8 RESCALE 4.079 RED 0.999 PRED 0.013 NEXT 0.007 :INFO : DMIXM and Projections 0.645D-01 0.710D-02 :DIRP : |BROYD|= 0.117D-04 |PRATT|= 0.662D-04 ANGLE= 118.2 DEGREES :DIRB : |BROYD|= 0.379D-04 |PRATT|= 0.374D-03 ANGLE= 90.9 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167792 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484397 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431707 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.636136 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.941 0.000 0.000 366.941 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.941 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.941000000 partial forces ------- FeSe.scf0 -------- --------- :ITE335:335. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31466E+00 :EFG001: EFG = 0.46395 *10**21 V / m**2 V20 TOT/SRF= 0.40180 -0.05023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23198 0.00000 0.00000 -0.23198 0.00000 0.00000 0.00000 -0.23198 0.00000 0.00000 -0.23198 0.00000 0.00000 0.00000 0.46395 0.00000 0.00000 0.46395 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 Se VCOUL-ZERO = 0.12968E+00 :EFG002: EFG = -4.44658 *10**21 V / m**2 V20 TOT/SRF= -3.85085 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22329 0.00000 0.00000 2.22329 0.00000 0.00000 0.00000 2.22329 0.00000 0.00000 2.22329 0.00000 0.00000 0.00000 -4.44658 0.00000 0.00000 -4.44658 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.056 0.000 0.000 1790.056 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492179E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492179E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460564E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460564E-03 :DEN : DENSITY INTEGRALS = -6223.869062 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65666 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42497 -0.65666 -0.76831 v5,v5c,v5x 0.17183 0.65097 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67782 v5,v5c,v5x 0.07540 0.75321 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694104 -3.5694104 -3.5609354 -3.5609354 -3.5574978 :EIG00006: -3.5556166 -3.1244079 -3.1243474 -3.1238988 -3.1238779 :EIG00011: -3.1233966 -3.1233966 -3.1233490 -3.1233490 -3.1226592 :EIG00016: -3.1226159 -0.6613331 -0.5701298 -0.0390371 0.0790653 :EIG00021: 0.0954912 0.0954912 0.1523380 0.1593020 0.1593020 :EIG00026: 0.2853570 0.2878332 0.3304753 0.3455482 0.3455482 :EIG00031: 0.3795113 0.4271826 0.5278264 0.5278264 0.5880439 :EIG00036: 0.7364074 0.7983420 0.8923192 0.8923192 0.9150020 :EIG00041: 1.2863546 1.3448223 1.3572834 1.3694912 1.3755243 :EIG00046: 1.3796264 1.3796264 1.4297752 1.4671882 1.4671882 :EIG00051: 1.5864262 1.5864262 1.6774087 1.7094400 1.8899986 :EIG00056: 1.9657618 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082645 0.146895 2.00000000 :BAN00023: 23 0.101106 0.159625 2.00000000 :BAN00024: 24 0.121882 0.179515 2.00000000 :BAN00025: 25 0.157495 0.241743 2.00000000 :BAN00026: 26 0.202919 0.289195 2.00000000 :BAN00027: 27 0.223816 0.300933 2.00000000 :BAN00028: 28 0.226025 0.330475 1.99943711 :BAN00029: 29 0.269984 0.359403 1.92613051 :BAN00030: 30 0.269984 0.359403 1.85898822 :BAN00031: 31 0.307368 0.454378 0.11874536 :BAN00032: 32 0.307633 0.455586 0.09669880 :BAN00033: 33 0.393874 0.527826 0.00000000 :BAN00034: 34 0.393874 0.527826 0.00000000 :BAN00035: 35 0.588044 0.851763 0.00000000 :BAN00036: 36 0.695193 0.862254 0.00000000 :BAN00037: 37 0.771443 0.970834 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048882 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1827 0.0345 2.1280 4.3101 0.0000 1.3819 1.2378 1.2378 2.3251 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3908 0.1033 6.1266 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.616298 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643837 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183910.0437 0.0108 0.7443 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0779 2.1693 0.0996 0.0618 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.467731 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167059016 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5561916073 = 26.1930393499 sum_i Sigma_oo(i)*n(i)/2= 81.9734014039 *n/2= 82.0710347227 :EORB -0.663669755076 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460254526 Ry :2S 001: 2S -59.384807956 Ry :2PP001: 2P* -51.086949515 Ry :2P 001: 2P -50.169533189 Ry :3S 001: 3S -6.055670770 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.098 0.000 0.000 -1423.098 :1S 002: 1S -918.028450892 Ry :2S 002: 2S -117.294123106 Ry :2PP002: 2P* -105.141721462 Ry :2P 002: 2P -102.072339529 Ry :3S 002: 3S -14.906847876 Ry :3PP002: 3P* -10.751545551 Ry :3P 002: 3P -10.319984468 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801077 0.000000 14883.075480 14888.876558 :RTO002: 2 54.279659 0.000000 39112.309542 39166.589201 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145214 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479485 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6434393 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167792 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484397 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431707 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003632 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002407 :DIS : CHARGE DISTANCE ( 0.0003632 for atom 1 spin 1) 0.0003020 :BIG check (qbig,qrms,qtot) 0.121D-03 0.218D-03 0.302D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77573 DISTAN 0.502D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.301D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.267D+01 :INFO : Block 2 0.670D+00 :INFO : Block 3 0.126D+01 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 312 :INFO : Reduction 1.0057 Expected 0.0071 Next 0.0045 All 1.0039 :INFO : Bounds 0.643D-01 0.200D+00 0.224D+02 0.643D-01 :DIRM : MEMORY 8/8 RESCALE 4.068 RED 1.006 PRED 0.007 NEXT 0.004 :INFO : DMIXM and Projections 0.643D-01 0.446D-02 :DIRP : |BROYD|= 0.750D-05 |PRATT|= 0.663D-04 ANGLE= 121.3 DEGREES :DIRB : |BROYD|= 0.271D-04 |PRATT|= 0.374D-03 ANGLE= 113.1 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167792 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484401 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431703 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.636135 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.958 0.000 0.000 366.958 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.958 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.958000000 partial forces ------- FeSe.scf0 -------- --------- :ITE336:336. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31466E+00 :EFG001: EFG = 0.46363 *10**21 V / m**2 V20 TOT/SRF= 0.40151 -0.05023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23181 0.00000 0.00000 -0.23181 0.00000 0.00000 0.00000 -0.23181 0.00000 0.00000 -0.23181 0.00000 0.00000 0.00000 0.46363 0.00000 0.00000 0.46363 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 Se VCOUL-ZERO = 0.12968E+00 :EFG002: EFG = -4.44677 *10**21 V / m**2 V20 TOT/SRF= -3.85101 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22338 0.00000 0.00000 2.22338 0.00000 0.00000 0.00000 2.22338 0.00000 0.00000 2.22338 0.00000 0.00000 0.00000 -4.44677 0.00000 0.00000 -4.44677 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.083 0.000 0.000 1790.083 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492176E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492176E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460587E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460587E-03 :DEN : DENSITY INTEGRALS = -6223.869017 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65666 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42497 -0.65666 -0.76831 v5,v5c,v5x 0.17183 0.65097 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67782 v5,v5c,v5x 0.07540 0.75321 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694113 -3.5694113 -3.5609364 -3.5609364 -3.5574975 :EIG00006: -3.5556163 -3.1244081 -3.1243476 -3.1238990 -3.1238781 :EIG00011: -3.1233968 -3.1233968 -3.1233492 -3.1233492 -3.1226594 :EIG00016: -3.1226161 -0.6613333 -0.5701300 -0.0390372 0.0790648 :EIG00021: 0.0954910 0.0954910 0.1523371 0.1593019 0.1593019 :EIG00026: 0.2853570 0.2878332 0.3304743 0.3455480 0.3455480 :EIG00031: 0.3795102 0.4271825 0.5278262 0.5278262 0.5880438 :EIG00036: 0.7364069 0.7983421 0.8923190 0.8923190 0.9150021 :EIG00041: 1.2863546 1.3448224 1.3572834 1.3694910 1.3755242 :EIG00046: 1.3796262 1.3796262 1.4297751 1.4671881 1.4671881 :EIG00051: 1.5864262 1.5864262 1.6774085 1.7094400 1.8899984 :EIG00056: 1.9657615 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082645 0.146895 2.00000000 :BAN00023: 23 0.101105 0.159624 2.00000000 :BAN00024: 24 0.121882 0.179515 2.00000000 :BAN00025: 25 0.157495 0.241742 2.00000000 :BAN00026: 26 0.202919 0.289195 2.00000000 :BAN00027: 27 0.223816 0.300933 2.00000000 :BAN00028: 28 0.226025 0.330474 1.99943981 :BAN00029: 29 0.269984 0.359403 1.92612929 :BAN00030: 30 0.269984 0.359403 1.85898765 :BAN00031: 31 0.307368 0.454378 0.11874465 :BAN00032: 32 0.307633 0.455585 0.09669861 :BAN00033: 33 0.393873 0.527826 0.00000000 :BAN00034: 34 0.393873 0.527826 0.00000000 :BAN00035: 35 0.588044 0.851763 0.00000000 :BAN00036: 36 0.695192 0.862254 0.00000000 :BAN00037: 37 0.771443 0.970834 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048884 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1827 0.0345 2.1280 4.3101 0.0000 1.3819 1.2378 1.2378 2.3251 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3908 0.1033 6.1266 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.616647 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643836 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183910.0437 0.0108 0.7443 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0779 2.1693 0.0996 0.0618 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.467715 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167077735 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5561916073 = 26.1930393499 sum_i Sigma_oo(i)*n(i)/2= 81.9734014039 *n/2= 82.0710347227 :EORB -0.663669755076 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460254958 Ry :2S 001: 2S -59.384808701 Ry :2PP001: 2P* -51.086950226 Ry :2P 001: 2P -50.169533903 Ry :3S 001: 3S -6.055671360 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.115 0.000 0.000 -1423.115 :1S 002: 1S -918.028451402 Ry :2S 002: 2S -117.294123424 Ry :2PP002: 2P* -105.141721806 Ry :2P 002: 2P -102.072339869 Ry :3S 002: 3S -14.906848096 Ry :3PP002: 3P* -10.751545773 Ry :3P 002: 3P -10.319984689 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801077 0.000000 14883.075466 14888.876543 :RTO002: 2 54.279664 0.000000 39112.309538 39166.589202 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145186 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479504 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6434388 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167792 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484401 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431703 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003613 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002405 :DIS : CHARGE DISTANCE ( 0.0003613 for atom 1 spin 1) 0.0003009 :BIG check (qbig,qrms,qtot) 0.120D-03 0.217D-03 0.301D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77573 DISTAN 0.504D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.302D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.269D+01 :INFO : Block 2 0.672D+00 :INFO : Block 3 0.124D+01 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 313 :INFO : Reduction 1.0029 Expected 0.0045 Next 0.0038 All 1.0012 :INFO : Bounds 0.642D-01 0.200D+00 0.262D+02 0.642D-01 :DIRM : MEMORY 8/8 RESCALE 4.095 RED 1.003 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.642D-01 0.382D-02 :DIRP : |BROYD|= 0.298D-05 |PRATT|= 0.669D-04 ANGLE= 55.4 DEGREES :DIRB : |BROYD|= 0.109D-04 |PRATT|= 0.374D-03 ANGLE= 51.0 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167793 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484397 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431706 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.636135 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.968 0.000 0.000 366.968 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.968 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.968000000 partial forces ------- FeSe.scf0 -------- --------- :ITE337:337. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31466E+00 :EFG001: EFG = 0.46376 *10**21 V / m**2 V20 TOT/SRF= 0.40163 -0.05023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23188 0.00000 0.00000 -0.23188 0.00000 0.00000 0.00000 -0.23188 0.00000 0.00000 -0.23188 0.00000 0.00000 0.00000 0.46376 0.00000 0.00000 0.46376 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 Se VCOUL-ZERO = 0.12968E+00 :EFG002: EFG = -4.44673 *10**21 V / m**2 V20 TOT/SRF= -3.85098 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22336 0.00000 0.00000 2.22336 0.00000 0.00000 0.00000 2.22336 0.00000 0.00000 2.22336 0.00000 0.00000 0.00000 -4.44673 0.00000 0.00000 -4.44673 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.084 0.000 0.000 1790.084 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492177E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492177E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460588E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460588E-03 :DEN : DENSITY INTEGRALS = -6223.869031 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65666 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42497 -0.65666 -0.76831 v5,v5c,v5x 0.17183 0.65097 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67782 v5,v5c,v5x 0.07540 0.75321 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694113 -3.5694113 -3.5609363 -3.5609363 -3.5574979 :EIG00006: -3.5556167 -3.1244079 -3.1243474 -3.1238988 -3.1238779 :EIG00011: -3.1233966 -3.1233966 -3.1233490 -3.1233490 -3.1226592 :EIG00016: -3.1226159 -0.6613333 -0.5701299 -0.0390372 0.0790648 :EIG00021: 0.0954909 0.0954909 0.1523371 0.1593018 0.1593018 :EIG00026: 0.2853567 0.2878330 0.3304744 0.3455478 0.3455478 :EIG00031: 0.3795103 0.4271825 0.5278262 0.5278262 0.5880437 :EIG00036: 0.7364069 0.7983420 0.8923190 0.8923190 0.9150020 :EIG00041: 1.2863547 1.3448224 1.3572834 1.3694911 1.3755242 :EIG00046: 1.3796261 1.3796261 1.4297751 1.4671882 1.4671882 :EIG00051: 1.5864263 1.5864263 1.6774084 1.7094399 1.8899983 :EIG00056: 1.9657615 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082645 0.146895 2.00000000 :BAN00023: 23 0.101105 0.159624 2.00000000 :BAN00024: 24 0.121882 0.179515 2.00000000 :BAN00025: 25 0.157495 0.241742 2.00000000 :BAN00026: 26 0.202919 0.289194 2.00000000 :BAN00027: 27 0.223816 0.300933 2.00000000 :BAN00028: 28 0.226025 0.330474 1.99943906 :BAN00029: 29 0.269983 0.359403 1.92612961 :BAN00030: 30 0.269983 0.359403 1.85898814 :BAN00031: 31 0.307367 0.454378 0.11874469 :BAN00032: 32 0.307633 0.455585 0.09669849 :BAN00033: 33 0.393873 0.527826 0.00000000 :BAN00034: 34 0.393873 0.527826 0.00000000 :BAN00035: 35 0.588044 0.851763 0.00000000 :BAN00036: 36 0.695192 0.862254 0.00000000 :BAN00037: 37 0.771443 0.970834 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048885 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1827 0.0345 2.1280 4.3101 0.0000 1.3819 1.2378 1.2378 2.3251 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3908 0.1033 6.1266 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.616510 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643835 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183910.0437 0.0108 0.7443 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0779 2.1693 0.0996 0.0618 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.467699 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167075959 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5561916073 = 26.1930393499 sum_i Sigma_oo(i)*n(i)/2= 81.9734014039 *n/2= 82.0710347227 :EORB -0.663669755076 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460254881 Ry :2S 001: 2S -59.384808608 Ry :2PP001: 2P* -51.086950131 Ry :2P 001: 2P -50.169533808 Ry :3S 001: 3S -6.055671452 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.115 0.000 0.000 -1423.115 :1S 002: 1S -918.028451012 Ry :2S 002: 2S -117.294123114 Ry :2PP002: 2P* -105.141721484 Ry :2P 002: 2P -102.072339550 Ry :3S 002: 3S -14.906847866 Ry :3PP002: 3P* -10.751545542 Ry :3P 002: 3P -10.319984460 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801080 0.000000 14883.075464 14888.876544 :RTO002: 2 54.279662 0.000000 39112.309534 39166.589196 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145181 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479515 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6434379 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167793 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484397 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431706 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003605 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002395 :DIS : CHARGE DISTANCE ( 0.0003605 for atom 1 spin 1) 0.0003000 :BIG check (qbig,qrms,qtot) 0.120D-03 0.216D-03 0.300D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77573 DISTAN 0.502D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.301D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.271D+01 :INFO : Block 2 0.676D+00 :INFO : Block 3 0.122D+01 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 314 :INFO : Reduction 0.9968 Expected 0.0038 Next 0.0078 All 0.9973 :INFO : Bounds 0.644D-01 0.200D+00 0.128D+02 0.644D-01 :DIRM : MEMORY 8/8 RESCALE 4.110 RED 0.997 PRED 0.004 NEXT 0.008 :INFO : DMIXM and Projections 0.644D-01 0.778D-02 :DIRP : |BROYD|= 0.192D-04 |PRATT|= 0.671D-04 ANGLE= 114.5 DEGREES :DIRB : |BROYD|= 0.406D-04 |PRATT|= 0.374D-03 ANGLE= 121.3 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167749 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484418 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431707 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.636136 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.969 0.000 0.000 366.969 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.969 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.969000000 partial forces ------- FeSe.scf0 -------- --------- :ITE338:338. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31466E+00 :EFG001: EFG = 0.46346 *10**21 V / m**2 V20 TOT/SRF= 0.40137 -0.05023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23173 0.00000 0.00000 -0.23173 0.00000 0.00000 0.00000 -0.23173 0.00000 0.00000 -0.23173 0.00000 0.00000 0.00000 0.46346 0.00000 0.00000 0.46346 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 Se VCOUL-ZERO = 0.12968E+00 :EFG002: EFG = -4.44727 *10**21 V / m**2 V20 TOT/SRF= -3.85145 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22364 0.00000 0.00000 2.22364 0.00000 0.00000 0.00000 2.22364 0.00000 0.00000 2.22364 0.00000 0.00000 0.00000 -4.44727 0.00000 0.00000 -4.44727 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.134 0.000 0.000 1790.134 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492093E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492093E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460558E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460558E-03 :DEN : DENSITY INTEGRALS = -6223.869023 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65666 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42497 -0.65666 -0.76831 v5,v5c,v5x 0.17183 0.65097 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67782 v5,v5c,v5x 0.07540 0.75321 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694116 -3.5694116 -3.5609366 -3.5609366 -3.5574969 :EIG00006: -3.5556157 -3.1244081 -3.1243476 -3.1238990 -3.1238781 :EIG00011: -3.1233966 -3.1233966 -3.1233490 -3.1233490 -3.1226591 :EIG00016: -3.1226159 -0.6613334 -0.5701300 -0.0390372 0.0790645 :EIG00021: 0.0954910 0.0954910 0.1523366 0.1593018 0.1593018 :EIG00026: 0.2853574 0.2878337 0.3304739 0.3455481 0.3455481 :EIG00031: 0.3795099 0.4271828 0.5278264 0.5278264 0.5880436 :EIG00036: 0.7364067 0.7983422 0.8923188 0.8923188 0.9150022 :EIG00041: 1.2863550 1.3448226 1.3572833 1.3694910 1.3755242 :EIG00046: 1.3796259 1.3796259 1.4297749 1.4671883 1.4671883 :EIG00051: 1.5864265 1.5864265 1.6774089 1.7094398 1.8899985 :EIG00056: 1.9657614 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082645 0.146894 2.00000000 :BAN00023: 23 0.101105 0.159623 2.00000000 :BAN00024: 24 0.121882 0.179515 2.00000000 :BAN00025: 25 0.157495 0.241742 2.00000000 :BAN00026: 26 0.202919 0.289195 2.00000000 :BAN00027: 27 0.223816 0.300933 2.00000000 :BAN00028: 28 0.226025 0.330474 1.99944158 :BAN00029: 29 0.269984 0.359403 1.92612856 :BAN00030: 30 0.269984 0.359403 1.85898720 :BAN00031: 31 0.307368 0.454378 0.11874409 :BAN00032: 32 0.307633 0.455585 0.09669857 :BAN00033: 33 0.393873 0.527826 0.00000000 :BAN00034: 34 0.393873 0.527826 0.00000000 :BAN00035: 35 0.588044 0.851763 0.00000000 :BAN00036: 36 0.695193 0.862254 0.00000000 :BAN00037: 37 0.771443 0.970834 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048886 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1827 0.0345 2.1280 4.3101 0.0000 1.3819 1.2378 1.2378 2.3251 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3908 0.1033 6.1266 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.616892 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643835 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183910.0437 0.0108 0.7443 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0779 2.1693 0.0996 0.0618 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.467632 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000004 :SUM : SUM OF EIGENVALUES = -103.167074232 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5561916073 = 26.1930393499 sum_i Sigma_oo(i)*n(i)/2= 81.9734014039 *n/2= 82.0710347227 :EORB -0.663669755076 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460254707 Ry :2S 001: 2S -59.384808522 Ry :2PP001: 2P* -51.086950037 Ry :2P 001: 2P -50.169533715 Ry :3S 001: 3S -6.055671274 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.144 0.000 0.000 -1423.144 :1S 002: 1S -918.028451747 Ry :2S 002: 2S -117.294123544 Ry :2PP002: 2P* -105.141721963 Ry :2P 002: 2P -102.072340022 Ry :3S 002: 3S -14.906847936 Ry :3PP002: 3P* -10.751545615 Ry :3P 002: 3P -10.319984528 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801082 0.000000 14883.075430 14888.876511 :RTO002: 2 54.279667 0.000000 39112.309509 39166.589176 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145194 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479526 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6434381 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167749 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484418 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431707 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003612 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002396 :DIS : CHARGE DISTANCE ( 0.0003612 for atom 1 spin 1) 0.0003004 :BIG check (qbig,qrms,qtot) 0.120D-03 0.217D-03 0.300D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77572 DISTAN 0.506D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.303D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.275D+01 :INFO : Block 2 0.681D+00 :INFO : Block 3 0.119D+01 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 315 :INFO : Reduction 1.0068 Expected 0.0078 Next 0.0027 All 1.0056 :INFO : Bounds 0.640D-01 0.200D+00 0.373D+02 0.640D-01 :DIRM : MEMORY 8/8 RESCALE 4.139 RED 1.007 PRED 0.008 NEXT 0.003 :INFO : DMIXM and Projections 0.640D-01 0.268D-02 :DIRP : |BROYD|= 0.263D-04 |PRATT|= 0.678D-04 ANGLE= 64.6 DEGREES :DIRB : |BROYD|= 0.590D-04 |PRATT|= 0.374D-03 ANGLE= 56.2 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167806 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484388 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431709 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.636134 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.990 0.000 0.000 366.990 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.990 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.990000000 partial forces ------- FeSe.scf0 -------- --------- :ITE339:339. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31466E+00 :EFG001: EFG = 0.46399 *10**21 V / m**2 V20 TOT/SRF= 0.40183 -0.05023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23199 0.00000 0.00000 -0.23199 0.00000 0.00000 0.00000 -0.23199 0.00000 0.00000 -0.23199 0.00000 0.00000 0.00000 0.46399 0.00000 0.00000 0.46399 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 Se VCOUL-ZERO = 0.12968E+00 :EFG002: EFG = -4.44654 *10**21 V / m**2 V20 TOT/SRF= -3.85082 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22327 0.00000 0.00000 2.22327 0.00000 0.00000 0.00000 2.22327 0.00000 0.00000 2.22327 0.00000 0.00000 0.00000 -4.44654 0.00000 0.00000 -4.44654 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.068 0.000 0.000 1790.068 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492198E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492198E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460597E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460597E-03 :DEN : DENSITY INTEGRALS = -6223.869063 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65666 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42497 -0.65666 -0.76831 v5,v5c,v5x 0.17183 0.65097 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67782 v5,v5c,v5x 0.07540 0.75321 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694111 -3.5694111 -3.5609361 -3.5609361 -3.5574985 :EIG00006: -3.5556173 -3.1244075 -3.1243470 -3.1238984 -3.1238775 :EIG00011: -3.1233962 -3.1233962 -3.1233486 -3.1233486 -3.1226588 :EIG00016: -3.1226155 -0.6613331 -0.5701298 -0.0390372 0.0790651 :EIG00021: 0.0954909 0.0954909 0.1523374 0.1593019 0.1593019 :EIG00026: 0.2853564 0.2878327 0.3304747 0.3455477 0.3455477 :EIG00031: 0.3795106 0.4271825 0.5278261 0.5278261 0.5880438 :EIG00036: 0.7364071 0.7983419 0.8923192 0.8923192 0.9150019 :EIG00041: 1.2863546 1.3448223 1.3572834 1.3694911 1.3755242 :EIG00046: 1.3796262 1.3796262 1.4297752 1.4671882 1.4671882 :EIG00051: 1.5864262 1.5864262 1.6774083 1.7094399 1.8899983 :EIG00056: 1.9657616 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082645 0.146895 2.00000000 :BAN00023: 23 0.101106 0.159624 2.00000000 :BAN00024: 24 0.121882 0.179515 2.00000000 :BAN00025: 25 0.157495 0.241743 2.00000000 :BAN00026: 26 0.202919 0.289194 2.00000000 :BAN00027: 27 0.223816 0.300932 2.00000000 :BAN00028: 28 0.226025 0.330475 1.99943752 :BAN00029: 29 0.269983 0.359403 1.92613026 :BAN00030: 30 0.269983 0.359403 1.85898878 :BAN00031: 31 0.307367 0.454378 0.11874501 :BAN00032: 32 0.307633 0.455585 0.09669842 :BAN00033: 33 0.393873 0.527826 0.00000000 :BAN00034: 34 0.393873 0.527826 0.00000000 :BAN00035: 35 0.588044 0.851763 0.00000000 :BAN00036: 36 0.695192 0.862254 0.00000000 :BAN00037: 37 0.771443 0.970834 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048885 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1827 0.0345 2.1280 4.3101 0.0000 1.3819 1.2378 1.2378 2.3251 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3908 0.1033 6.1266 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.616271 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643835 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183910.0437 0.0108 0.7443 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0779 2.1693 0.0996 0.0618 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.467695 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167068151 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5561916073 = 26.1930393499 sum_i Sigma_oo(i)*n(i)/2= 81.9734014039 *n/2= 82.0710347227 :EORB -0.663669755076 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460254816 Ry :2S 001: 2S -59.384808523 Ry :2PP001: 2P* -51.086950047 Ry :2P 001: 2P -50.169533724 Ry :3S 001: 3S -6.055671496 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.105 0.000 0.000 -1423.105 :1S 002: 1S -918.028450094 Ry :2S 002: 2S -117.294122369 Ry :2PP002: 2P* -105.141720708 Ry :2P 002: 2P -102.072338777 Ry :3S 002: 3S -14.906847473 Ry :3PP002: 3P* -10.751545150 Ry :3P 002: 3P -10.319984074 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801080 0.000000 14883.075477 14888.876557 :RTO002: 2 54.279656 0.000000 39112.309533 39166.589189 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145180 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479520 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6434375 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167806 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484388 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431709 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003597 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002391 :DIS : CHARGE DISTANCE ( 0.0003597 for atom 1 spin 1) 0.0002994 :BIG check (qbig,qrms,qtot) 0.120D-03 0.216D-03 0.299D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77573 DISTAN 0.500D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.300D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.314D+01 :INFO : Block 2 0.674D+00 :INFO : Block 3 0.120D+01 :INFO : Dynamic rescale 0.477D+01 :INFO : Number of Memory Steps 8 Skipping 316 :INFO : Reduction 0.9891 Expected 0.0027 Next 0.2383 All 0.9907 :INFO : Bounds 0.646D-01 0.200D+00 0.420D+00 0.646D-01 :DIRM : MEMORY 8/8 RESCALE 4.768 RED 0.989 PRED 0.003 NEXT 0.238 :INFO : DMIXM and Projections 0.646D-01 0.238D+00 :DIRP : |BROYD|= 0.111D-02 |PRATT|= 0.778D-04 ANGLE= 50.8 DEGREES :DIRB : |BROYD|= 0.322D-02 |PRATT|= 0.376D-03 ANGLE= 46.7 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170348 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482763 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432063 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.636136 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.963 0.000 0.000 366.963 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.963 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.963000000 partial forces ------- FeSe.scf0 -------- --------- :ITE340:340. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31463E+00 :EFG001: EFG = 0.49614 *10**21 V / m**2 V20 TOT/SRF= 0.42967 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24807 0.00000 0.00000 -0.24807 0.00000 0.00000 0.00000 -0.24807 0.00000 0.00000 -0.24807 0.00000 0.00000 0.00000 0.49614 0.00000 0.00000 0.49614 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 Se VCOUL-ZERO = 0.12970E+00 :EFG002: EFG = -4.42443 *10**21 V / m**2 V20 TOT/SRF= -3.83167 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21221 0.00000 0.00000 2.21221 0.00000 0.00000 0.00000 2.21221 0.00000 0.00000 2.21221 0.00000 0.00000 0.00000 -4.42443 0.00000 0.00000 -4.42443 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.141 0.000 0.000 1789.141 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5494003E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5494003E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460698E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460698E-03 :DEN : DENSITY INTEGRALS = -6223.869207 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65668 0.65101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42499 -0.65668 -0.76831 v5,v5c,v5x 0.17186 0.65101 -0.47915 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07541 0.75325 -0.67784 v5,v5c,v5x 0.07541 0.75325 -0.67784 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694310 -3.5694310 -3.5609562 -3.5609562 -3.5576462 :EIG00006: -3.5557652 -3.1243694 -3.1243089 -3.1238597 -3.1238388 :EIG00011: -3.1233631 -3.1233631 -3.1233156 -3.1233156 -3.1226275 :EIG00016: -3.1225843 -0.6613224 -0.5701161 -0.0390440 0.0790667 :EIG00021: 0.0954498 0.0954498 0.1523280 0.1592898 0.1592898 :EIG00026: 0.2852541 0.2877474 0.3304708 0.3454849 0.3454849 :EIG00031: 0.3795025 0.4271882 0.5278003 0.5278003 0.5880455 :EIG00036: 0.7364074 0.7983085 0.8923240 0.8923240 0.9149791 :EIG00041: 1.2863492 1.3448153 1.3572898 1.3695002 1.3755274 :EIG00046: 1.3796149 1.3796149 1.4297790 1.4671944 1.4671944 :EIG00051: 1.5864317 1.5864317 1.6774013 1.7094301 1.8899994 :EIG00056: 1.9657632 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082609 0.146895 2.00000000 :BAN00023: 23 0.101106 0.159612 2.00000000 :BAN00024: 24 0.121857 0.179495 2.00000000 :BAN00025: 25 0.157483 0.241711 2.00000000 :BAN00026: 26 0.202859 0.289090 2.00000000 :BAN00027: 27 0.223794 0.300861 2.00000000 :BAN00028: 28 0.225966 0.330471 1.99924807 :BAN00029: 29 0.269906 0.359346 1.92620541 :BAN00030: 30 0.269906 0.359346 1.85912883 :BAN00031: 31 0.307284 0.454354 0.11875839 :BAN00032: 32 0.307550 0.455561 0.09665938 :BAN00033: 33 0.393820 0.527800 0.00000000 :BAN00034: 34 0.393820 0.527800 0.00000000 :BAN00035: 35 0.588045 0.851755 0.00000000 :BAN00036: 36 0.695175 0.862253 0.00000000 :BAN00037: 37 0.771441 0.970829 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83023 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049279 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1831 0.0345 2.1280 4.3101 0.0000 1.3822 1.2375 1.2376 2.3257 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0516 0.3908 0.1033 6.1269 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.578441 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643613 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7290 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: 0.1028 0.0779 2.1691 0.0995 0.0618 0.2133 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.467319 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167820047 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5561916073 = 26.1930393499 sum_i Sigma_oo(i)*n(i)/2= 81.9734014039 *n/2= 82.0710347227 :EORB -0.663669755076 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460293945 Ry :2S 001: 2S -59.384848219 Ry :2PP001: 2P* -51.086989261 Ry :2P 001: 2P -50.169572992 Ry :3S 001: 3S -6.055734091 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.411 0.000 0.000 -1422.411 :1S 002: 1S -918.028369668 Ry :2S 002: 2S -117.294065307 Ry :2PP002: 2P* -105.141660106 Ry :2P 002: 2P -102.072278668 Ry :3S 002: 3S -14.906811979 Ry :3PP002: 3P* -10.751509513 Ry :3P 002: 3P -10.319948694 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801445 0.000000 14883.077153 14888.878599 :RTO002: 2 54.279266 0.000000 39112.310175 39166.589441 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141732 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483459 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432160 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170348 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482763 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432063 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000752 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000419 :DIS : CHARGE DISTANCE ( 0.0000752 for atom 1 spin 1) 0.0000585 :BIG check (qbig,qrms,qtot) 0.251D-04 0.430D-04 0.585D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77571 DISTAN 0.308D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.519D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.280D+01 :INFO : Block 2 0.687D+00 :INFO : Block 3 0.115D+01 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 317 :INFO : Reduction 0.4529 Expected 0.2383 Next 0.9874 All 0.2042 :INFO : Bounds 0.129D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.203 RED 0.453 PRED 0.238 NEXT 0.987 :INFO : DMIXM and Projections 0.101D+00 0.987D+00 :DIRP : |BROYD|= 0.769D-04 |PRATT|= 0.663D-04 ANGLE= 13.9 DEGREES :DIRB : |BROYD|= 0.143D-03 |PRATT|= 0.120D-03 ANGLE= 21.1 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170141 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482846 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432083 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.636228 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.730 0.000 0.000 366.730 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.730 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.730000000 partial forces ------- FeSe.scf0 -------- --------- :ITE341:341. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31463E+00 :EFG001: EFG = 0.49598 *10**21 V / m**2 V20 TOT/SRF= 0.42953 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24799 0.00000 0.00000 -0.24799 0.00000 0.00000 0.00000 -0.24799 0.00000 0.00000 -0.24799 0.00000 0.00000 0.00000 0.49598 0.00000 0.00000 0.49598 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 Se VCOUL-ZERO = 0.12970E+00 :EFG002: EFG = -4.42569 *10**21 V / m**2 V20 TOT/SRF= -3.83276 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21285 0.00000 0.00000 2.21285 0.00000 0.00000 0.00000 2.21285 0.00000 0.00000 2.21285 0.00000 0.00000 0.00000 -4.42569 0.00000 0.00000 -4.42569 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.288 0.000 0.000 1789.288 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493475E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493475E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460822E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460822E-03 :DEN : DENSITY INTEGRALS = -6223.869006 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65668 0.65101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42499 -0.65668 -0.76831 v5,v5c,v5x 0.17186 0.65101 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75325 -0.67784 v5,v5c,v5x 0.07541 0.75325 -0.67784 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694294 -3.5694294 -3.5609546 -3.5609546 -3.5576473 :EIG00006: -3.5557663 -3.1243712 -3.1243107 -3.1238615 -3.1238406 :EIG00011: -3.1233648 -3.1233648 -3.1233172 -3.1233172 -3.1226291 :EIG00016: -3.1225858 -0.6613226 -0.5701162 -0.0390439 0.0790673 :EIG00021: 0.0954497 0.0954497 0.1523292 0.1592897 0.1592897 :EIG00026: 0.2852536 0.2877473 0.3304723 0.3454849 0.3454849 :EIG00031: 0.3795045 0.4271892 0.5278006 0.5278006 0.5880452 :EIG00036: 0.7364074 0.7983081 0.8923242 0.8923242 0.9149783 :EIG00041: 1.2863497 1.3448162 1.3572896 1.3695003 1.3755274 :EIG00046: 1.3796146 1.3796146 1.4297785 1.4671947 1.4671947 :EIG00051: 1.5864323 1.5864323 1.6774024 1.7094292 1.8900000 :EIG00056: 1.9657637 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082609 0.146895 2.00000000 :BAN00023: 23 0.101107 0.159614 2.00000000 :BAN00024: 24 0.121857 0.179495 2.00000000 :BAN00025: 25 0.157483 0.241712 2.00000000 :BAN00026: 26 0.202860 0.289089 2.00000000 :BAN00027: 27 0.223795 0.300861 2.00000000 :BAN00028: 28 0.225966 0.330472 1.99924241 :BAN00029: 29 0.269906 0.359346 1.92620765 :BAN00030: 30 0.269906 0.359346 1.85913051 :BAN00031: 31 0.307284 0.454354 0.11875949 :BAN00032: 32 0.307550 0.455562 0.09665961 :BAN00033: 33 0.393820 0.527801 0.00000000 :BAN00034: 34 0.393820 0.527801 0.00000000 :BAN00035: 35 0.588045 0.851754 0.00000000 :BAN00036: 36 0.695175 0.862253 0.00000000 :BAN00037: 37 0.771442 0.970829 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83023 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048959 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1827 0.0345 2.1280 4.3101 0.0000 1.3831 1.2369 1.2375 2.3253 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0516 0.3908 0.1033 6.1266 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.544194 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643660 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0437 0.0108 0.7443 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7290 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: 0.1028 0.0780 2.1692 0.0995 0.0618 0.2133 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.473363 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168588211 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5621014074 = 26.1938093707 sum_i Sigma_oo(i)*n(i)/2= 81.9787335503 *n/2= 81.9594764801 :EORB -0.646402269768 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460291907 Ry :2S 001: 2S -59.384847742 Ry :2PP001: 2P* -51.086988605 Ry :2P 001: 2P -50.169572352 Ry :3S 001: 3S -6.055733398 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.494 0.000 0.000 -1422.494 :1S 002: 1S -918.028380928 Ry :2S 002: 2S -117.294072885 Ry :2PP002: 2P* -105.141668315 Ry :2P 002: 2P -102.072286790 Ry :3S 002: 3S -14.906813741 Ry :3PP002: 3P* -10.751511296 Ry :3P 002: 3P -10.319950390 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801400 0.000000 14883.076903 14888.878303 :RTO002: 2 54.278819 0.000000 39112.310206 39166.589026 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6147201 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480261 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432624 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170141 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482846 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432083 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004777 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000643 :DIS : CHARGE DISTANCE ( 0.0004777 for atom 1 spin 1) 0.0002710 :BIG check (qbig,qrms,qtot) 0.159D-03 0.241D-03 0.271D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77572 DISTAN 0.508D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.289D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.277D+01 :INFO : Block 2 0.681D+00 :INFO : Block 3 0.118D+01 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 318 :INFO : Reduction 4.1117 Expected 0.9874 Next 0.2089 All 4.7395 :INFO : Bounds 0.506D-01 0.200D+00 0.479D+00 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 4.187 RED 4.112 PRED 0.987 NEXT 0.209 :INFO : DMIXM and Projections 0.506D-01 0.209D+00 :DIRP : |BROYD|= 0.365D-04 |PRATT|= 0.544D-04 ANGLE= 122.9 DEGREES :DIRB : |BROYD|= 0.679D-04 |PRATT|= 0.284D-03 ANGLE= 97.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170245 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482806 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432071 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.619708 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.794 0.000 0.000 366.794 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.794 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.794000000 partial forces ------- FeSe.scf0 -------- --------- :ITE342:342. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31463E+00 :EFG001: EFG = 0.49611 *10**21 V / m**2 V20 TOT/SRF= 0.42965 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24806 0.00000 0.00000 -0.24806 0.00000 0.00000 0.00000 -0.24806 0.00000 0.00000 -0.24806 0.00000 0.00000 0.00000 0.49611 0.00000 0.00000 0.49611 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 Se VCOUL-ZERO = 0.12970E+00 :EFG002: EFG = -4.42520 *10**21 V / m**2 V20 TOT/SRF= -3.83234 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21260 0.00000 0.00000 2.21260 0.00000 0.00000 0.00000 2.21260 0.00000 0.00000 2.21260 0.00000 0.00000 0.00000 -4.42520 0.00000 0.00000 -4.42520 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.217 0.000 0.000 1789.217 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493712E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493712E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460738E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460738E-03 :DEN : DENSITY INTEGRALS = -6223.869067 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65668 0.65101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42499 -0.65668 -0.76831 v5,v5c,v5x 0.17186 0.65101 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75325 -0.67784 v5,v5c,v5x 0.07541 0.75325 -0.67784 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694307 -3.5694307 -3.5609560 -3.5609560 -3.5576470 :EIG00006: -3.5557660 -3.1243705 -3.1243100 -3.1238608 -3.1238399 :EIG00011: -3.1233641 -3.1233641 -3.1233165 -3.1233165 -3.1226285 :EIG00016: -3.1225852 -0.6613226 -0.5701162 -0.0390441 0.0790667 :EIG00021: 0.0954496 0.0954496 0.1523281 0.1592896 0.1592896 :EIG00026: 0.2852536 0.2877472 0.3304710 0.3454846 0.3454846 :EIG00031: 0.3795030 0.4271886 0.5278003 0.5278003 0.5880453 :EIG00036: 0.7364072 0.7983082 0.8923240 0.8923240 0.9149787 :EIG00041: 1.2863494 1.3448157 1.3572896 1.3695002 1.3755273 :EIG00046: 1.3796147 1.3796147 1.4297787 1.4671946 1.4671946 :EIG00051: 1.5864320 1.5864320 1.6774020 1.7094296 1.8899998 :EIG00056: 1.9657633 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082609 0.146895 2.00000000 :BAN00023: 23 0.101106 0.159613 2.00000000 :BAN00024: 24 0.121857 0.179495 2.00000000 :BAN00025: 25 0.157483 0.241711 2.00000000 :BAN00026: 26 0.202859 0.289089 2.00000000 :BAN00027: 27 0.223794 0.300860 2.00000000 :BAN00028: 28 0.225966 0.330471 1.99924712 :BAN00029: 29 0.269906 0.359345 1.92620689 :BAN00030: 30 0.269906 0.359345 1.85913094 :BAN00031: 31 0.307284 0.454354 0.11875962 :BAN00032: 32 0.307549 0.455561 0.09666004 :BAN00033: 33 0.393820 0.527800 0.00000000 :BAN00034: 34 0.393820 0.527800 0.00000000 :BAN00035: 35 0.588045 0.851754 0.00000000 :BAN00036: 36 0.695175 0.862253 0.00000000 :BAN00037: 37 0.771441 0.970829 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83023 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048962 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1827 0.0345 2.1280 4.3101 0.0000 1.3831 1.2369 1.2375 2.3253 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0516 0.3908 0.1033 6.1266 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.544660 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643659 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0437 0.0108 0.7443 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7290 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: 0.1028 0.0780 2.1692 0.0995 0.0618 0.2133 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.473387 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168592478 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5621014074 = 26.1938093707 sum_i Sigma_oo(i)*n(i)/2= 81.9787335503 *n/2= 81.9594764801 :EORB -0.646402269768 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460293881 Ry :2S 001: 2S -59.384848790 Ry :2PP001: 2P* -51.086989767 Ry :2P 001: 2P -50.169573503 Ry :3S 001: 3S -6.055734201 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.454 0.000 0.000 -1422.454 :1S 002: 1S -918.028375440 Ry :2S 002: 2S -117.294069290 Ry :2PP002: 2P* -105.141664398 Ry :2P 002: 2P -102.072282917 Ry :3S 002: 3S -14.906813027 Ry :3PP002: 3P* -10.751510569 Ry :3P 002: 3P -10.319949705 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801398 0.000000 14883.077041 14888.878439 :RTO002: 2 54.278820 0.000000 39112.310187 39166.589008 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6147165 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480284 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432619 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170245 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482806 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432071 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004759 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000665 :DIS : CHARGE DISTANCE ( 0.0004759 for atom 1 spin 1) 0.0002712 :BIG check (qbig,qrms,qtot) 0.159D-03 0.240D-03 0.271D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77571 DISTAN 0.518D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.288D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.274D+01 :INFO : Block 2 0.675D+00 :INFO : Block 3 0.122D+01 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 319 :INFO : Reduction 1.0080 Expected 0.2089 Next 0.0966 All 0.9964 :INFO : Bounds 0.508D-01 0.200D+00 0.104D+01 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 4.172 RED 1.008 PRED 0.209 NEXT 0.097 :INFO : DMIXM and Projections 0.508D-01 0.966D-01 :DIRP : |BROYD|= 0.387D-03 |PRATT|= 0.555D-04 ANGLE= 57.5 DEGREES :DIRB : |BROYD|= 0.724D-03 |PRATT|= 0.284D-03 ANGLE= 85.5 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169153 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483223 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432200 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.619708 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.763 0.000 0.000 366.763 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.763 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.763000000 partial forces ------- FeSe.scf0 -------- --------- :ITE343:343. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31463E+00 :EFG001: EFG = 0.49509 *10**21 V / m**2 V20 TOT/SRF= 0.42876 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24755 0.00000 0.00000 -0.24755 0.00000 0.00000 0.00000 -0.24755 0.00000 0.00000 -0.24755 0.00000 0.00000 0.00000 0.49509 0.00000 0.00000 0.49509 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 Se VCOUL-ZERO = 0.12970E+00 :EFG002: EFG = -4.43021 *10**21 V / m**2 V20 TOT/SRF= -3.83667 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21510 0.00000 0.00000 2.21510 0.00000 0.00000 0.00000 2.21510 0.00000 0.00000 2.21510 0.00000 0.00000 0.00000 -4.43021 0.00000 0.00000 -4.43021 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.975 0.000 0.000 1789.975 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491101E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491101E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461709E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461709E-03 :DEN : DENSITY INTEGRALS = -6223.868535 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65666 0.65102 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42498 -0.65666 -0.76832 v5,v5c,v5x 0.17187 0.65102 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67783 v5,v5c,v5x 0.07541 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694159 -3.5694159 -3.5609410 -3.5609410 -3.5576516 :EIG00006: -3.5557706 -3.1243768 -3.1243164 -3.1238674 -3.1238465 :EIG00011: -3.1233700 -3.1233700 -3.1233225 -3.1233225 -3.1226342 :EIG00016: -3.1225909 -0.6613226 -0.5701160 -0.0390422 0.0790738 :EIG00021: 0.0954506 0.0954506 0.1523399 0.1592905 0.1592905 :EIG00026: 0.2852519 0.2877476 0.3304856 0.3454870 0.3454870 :EIG00031: 0.3795195 0.4271948 0.5278032 0.5278032 0.5880441 :EIG00036: 0.7364095 0.7983068 0.8923263 0.8923263 0.9149736 :EIG00041: 1.2863526 1.3448205 1.3572889 1.3695021 1.3755281 :EIG00046: 1.3796139 1.3796139 1.4297768 1.4671964 1.4671964 :EIG00051: 1.5864360 1.5864360 1.6774064 1.7094252 1.8900024 :EIG00056: 1.9657678 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082610 0.146898 2.00000000 :BAN00023: 23 0.101113 0.159624 2.00000000 :BAN00024: 24 0.121860 0.179495 2.00000000 :BAN00025: 25 0.157484 0.241720 2.00000000 :BAN00026: 26 0.202863 0.289087 2.00000000 :BAN00027: 27 0.223801 0.300862 2.00000000 :BAN00028: 28 0.225967 0.330486 1.99920077 :BAN00029: 29 0.269908 0.359347 1.92622461 :BAN00030: 30 0.269908 0.359347 1.85914239 :BAN00031: 31 0.307287 0.454359 0.11876939 :BAN00032: 32 0.307552 0.455566 0.09666284 :BAN00033: 33 0.393827 0.527803 0.00000000 :BAN00034: 34 0.393827 0.527803 0.00000000 :BAN00035: 35 0.588044 0.851752 0.00000000 :BAN00036: 36 0.695177 0.862256 0.00000000 :BAN00037: 37 0.771447 0.970833 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83023 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048940 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1827 0.0345 2.1280 4.3101 0.0000 1.3831 1.2368 1.2374 2.3254 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0516 0.3908 0.1033 6.1266 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.539004 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643662 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0437 0.0108 0.7443 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0780 2.1692 0.0995 0.0618 0.2133 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.473292 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168525288 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5621014074 = 26.1938093707 sum_i Sigma_oo(i)*n(i)/2= 81.9787335503 *n/2= 81.9594764801 :EORB -0.646402269768 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460270503 Ry :2S 001: 2S -59.384836162 Ry :2PP001: 2P* -51.086975798 Ry :2P 001: 2P -50.169559650 Ry :3S 001: 3S -6.055725664 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.878 0.000 0.000 -1422.878 :1S 002: 1S -918.028431481 Ry :2S 002: 2S -117.294105433 Ry :2PP002: 2P* -105.141703911 Ry :2P 002: 2P -102.072321963 Ry :3S 002: 3S -14.906819420 Ry :3PP002: 3P* -10.751517094 Ry :3P 002: 3P -10.319955799 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801416 0.000000 14883.075528 14888.876944 :RTO002: 2 54.278805 0.000000 39112.310352 39166.589157 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6147524 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480071 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432652 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169153 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483223 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432200 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004963 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000579 :DIS : CHARGE DISTANCE ( 0.0004963 for atom 1 spin 1) 0.0002771 :BIG check (qbig,qrms,qtot) 0.165D-03 0.250D-03 0.277D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77577 DISTAN 0.440D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.308D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.274D+01 :INFO : Block 2 0.668D+00 :INFO : Block 3 0.126D+01 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 320 :INFO : Reduction 0.9657 Expected 0.0966 Next 0.0840 All 1.0614 :INFO : Bounds 0.479D-01 0.200D+00 0.119D+01 0.479D-01 :DIRM : MEMORY 8/8 RESCALE 4.196 RED 0.966 PRED 0.097 NEXT 0.084 :INFO : DMIXM and Projections 0.479D-01 0.840D-01 :DIRP : |BROYD|= 0.284D-04 |PRATT|= 0.447D-04 ANGLE= 92.1 DEGREES :DIRB : |BROYD|= 0.658D-04 |PRATT|= 0.284D-03 ANGLE= 111.4 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169075 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483255 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432207 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.619704 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.097 0.000 0.000 367.097 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.097 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.097000000 partial forces ------- FeSe.scf0 -------- --------- :ITE344:344. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31463E+00 :EFG001: EFG = 0.49487 *10**21 V / m**2 V20 TOT/SRF= 0.42857 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24744 0.00000 0.00000 -0.24744 0.00000 0.00000 0.00000 -0.24744 0.00000 0.00000 -0.24744 0.00000 0.00000 0.00000 0.49487 0.00000 0.00000 0.49487 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 Se VCOUL-ZERO = 0.12970E+00 :EFG002: EFG = -4.43051 *10**21 V / m**2 V20 TOT/SRF= -3.83694 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21526 0.00000 0.00000 2.21526 0.00000 0.00000 0.00000 2.21526 0.00000 0.00000 2.21526 0.00000 0.00000 0.00000 -4.43051 0.00000 0.00000 -4.43051 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.999 0.000 0.000 1789.999 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490878E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490878E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461823E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461823E-03 :DEN : DENSITY INTEGRALS = -6223.868671 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65666 0.65102 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42498 -0.65666 -0.76832 v5,v5c,v5x 0.17187 0.65102 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67783 v5,v5c,v5x 0.07541 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694139 -3.5694139 -3.5609390 -3.5609390 -3.5576509 :EIG00006: -3.5557699 -3.1243761 -3.1243157 -3.1238667 -3.1238458 :EIG00011: -3.1233693 -3.1233693 -3.1233218 -3.1233218 -3.1226335 :EIG00016: -3.1225902 -0.6613225 -0.5701159 -0.0390419 0.0790748 :EIG00021: 0.0954512 0.0954512 0.1523415 0.1592908 0.1592908 :EIG00026: 0.2852525 0.2877481 0.3304876 0.3454879 0.3454879 :EIG00031: 0.3795216 0.4271953 0.5278038 0.5278038 0.5880441 :EIG00036: 0.7364101 0.7983069 0.8923266 0.8923266 0.9149732 :EIG00041: 1.2863528 1.3448207 1.3572890 1.3695023 1.3755281 :EIG00046: 1.3796141 1.3796141 1.4297768 1.4671965 1.4671965 :EIG00051: 1.5864363 1.5864363 1.6774065 1.7094251 1.8900025 :EIG00056: 1.9657683 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082610 0.146898 2.00000000 :BAN00023: 23 0.101114 0.159626 2.00000000 :BAN00024: 24 0.121861 0.179496 2.00000000 :BAN00025: 25 0.157484 0.241721 2.00000000 :BAN00026: 26 0.202864 0.289088 2.00000000 :BAN00027: 27 0.223802 0.300863 2.00000000 :BAN00028: 28 0.225968 0.330488 1.99919621 :BAN00029: 29 0.269909 0.359348 1.92622642 :BAN00030: 30 0.269909 0.359348 1.85914304 :BAN00031: 31 0.307288 0.454360 0.11877074 :BAN00032: 32 0.307553 0.455567 0.09666359 :BAN00033: 33 0.393828 0.527804 0.00000000 :BAN00034: 34 0.393828 0.527804 0.00000000 :BAN00035: 35 0.588044 0.851752 0.00000000 :BAN00036: 36 0.695177 0.862256 0.00000000 :BAN00037: 37 0.771447 0.970834 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83023 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048934 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1827 0.0345 2.1280 4.3101 0.0000 1.3831 1.2368 1.2374 2.3254 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0516 0.3908 0.1033 6.1266 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.538618 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643665 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0437 0.0108 0.7443 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0780 2.1692 0.0995 0.0618 0.2133 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.473353 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168472620 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5621014074 = 26.1938093707 sum_i Sigma_oo(i)*n(i)/2= 81.9787335503 *n/2= 81.9594764801 :EORB -0.646402269768 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460266394 Ry :2S 001: 2S -59.384833263 Ry :2PP001: 2P* -51.086972734 Ry :2P 001: 2P -50.169556601 Ry :3S 001: 3S -6.055724004 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.889 0.000 0.000 -1422.889 :1S 002: 1S -918.028432031 Ry :2S 002: 2S -117.294105118 Ry :2PP002: 2P* -105.141703720 Ry :2P 002: 2P -102.072321755 Ry :3S 002: 3S -14.906818683 Ry :3PP002: 3P* -10.751516372 Ry :3P 002: 3P -10.319955079 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801416 0.000000 14883.075386 14888.876801 :RTO002: 2 54.278797 0.000000 39112.310303 39166.589100 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6147603 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480009 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432675 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169075 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483255 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432207 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005020 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000599 :DIS : CHARGE DISTANCE ( 0.0005020 for atom 1 spin 1) 0.0002810 :BIG check (qbig,qrms,qtot) 0.167D-03 0.253D-03 0.281D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77578 DISTAN 0.441D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.313D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.273D+01 :INFO : Block 2 0.661D+00 :INFO : Block 3 0.132D+01 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 321 :INFO : Reduction 1.0087 Expected 0.0840 Next 0.0625 All 1.0154 :INFO : Bounds 0.472D-01 0.200D+00 0.160D+01 0.472D-01 :DIRM : MEMORY 8/8 RESCALE 4.224 RED 1.009 PRED 0.084 NEXT 0.063 :INFO : DMIXM and Projections 0.472D-01 0.625D-01 :DIRP : |BROYD|= 0.129D-03 |PRATT|= 0.444D-04 ANGLE= 104.8 DEGREES :DIRB : |BROYD|= 0.383D-03 |PRATT|= 0.284D-03 ANGLE= 116.4 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168756 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483382 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432240 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.619703 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.110 0.000 0.000 367.110 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.110 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.110000000 partial forces ------- FeSe.scf0 -------- --------- :ITE345:345. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31463E+00 :EFG001: EFG = 0.49394 *10**21 V / m**2 V20 TOT/SRF= 0.42777 -0.05012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24697 0.00000 0.00000 -0.24697 0.00000 0.00000 0.00000 -0.24697 0.00000 0.00000 -0.24697 0.00000 0.00000 0.00000 0.49394 0.00000 0.00000 0.49394 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 Se VCOUL-ZERO = 0.12970E+00 :EFG002: EFG = -4.43153 *10**21 V / m**2 V20 TOT/SRF= -3.83782 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21576 0.00000 0.00000 2.21576 0.00000 0.00000 0.00000 2.21576 0.00000 0.00000 2.21576 0.00000 0.00000 0.00000 -4.43153 0.00000 0.00000 -4.43153 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.031 0.000 0.000 1790.031 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489852E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489852E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462402E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462402E-03 :DEN : DENSITY INTEGRALS = -6223.869599 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65665 0.65102 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42497 -0.65665 -0.76832 v5,v5c,v5x 0.17187 0.65102 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75325 -0.67784 v5,v5c,v5x 0.07541 0.75325 -0.67784 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694029 -3.5694029 -3.5609280 -3.5609280 -3.5576473 :EIG00006: -3.5557662 -3.1243704 -3.1243100 -3.1238610 -3.1238401 :EIG00011: -3.1233637 -3.1233637 -3.1233162 -3.1233162 -3.1226280 :EIG00016: -3.1225847 -0.6613217 -0.5701149 -0.0390402 0.0790805 :EIG00021: 0.0954543 0.0954543 0.1523500 0.1592927 0.1592927 :EIG00026: 0.2852554 0.2877510 0.3304983 0.3454925 0.3454925 :EIG00031: 0.3795325 0.4271973 0.5278070 0.5278070 0.5880444 :EIG00036: 0.7364134 0.7983075 0.8923282 0.8923282 0.9149715 :EIG00041: 1.2863537 1.3448219 1.3572893 1.3695037 1.3755285 :EIG00046: 1.3796154 1.3796154 1.4297769 1.4671969 1.4671969 :EIG00051: 1.5864376 1.5864376 1.6774064 1.7094247 1.8900027 :EIG00056: 1.9657710 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082613 0.146901 2.00000000 :BAN00023: 23 0.101119 0.159634 2.00000000 :BAN00024: 24 0.121864 0.179498 2.00000000 :BAN00025: 25 0.157486 0.241729 2.00000000 :BAN00026: 26 0.202869 0.289091 2.00000000 :BAN00027: 27 0.223808 0.300865 2.00000000 :BAN00028: 28 0.225972 0.330498 1.99917147 :BAN00029: 29 0.269914 0.359352 1.92623612 :BAN00030: 30 0.269914 0.359352 1.85914690 :BAN00031: 31 0.307294 0.454364 0.11877796 :BAN00032: 32 0.307559 0.455571 0.09666755 :BAN00033: 33 0.393835 0.527807 0.00000000 :BAN00034: 34 0.393835 0.527807 0.00000000 :BAN00035: 35 0.588044 0.851752 0.00000000 :BAN00036: 36 0.695179 0.862258 0.00000000 :BAN00037: 37 0.771449 0.970836 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83024 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048902 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1827 0.0345 2.1280 4.3101 0.0000 1.3831 1.2368 1.2374 2.3254 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0516 0.3908 0.1033 6.1265 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.536632 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643676 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0437 0.0108 0.7443 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0780 2.1692 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.473646 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168154617 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5621014074 = 26.1938093707 sum_i Sigma_oo(i)*n(i)/2= 81.9787335503 *n/2= 81.9594764801 :EORB -0.646402269768 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460244326 Ry :2S 001: 2S -59.384817040 Ry :2PP001: 2P* -51.086955688 Ry :2P 001: 2P -50.169539628 Ry :3S 001: 3S -6.055715187 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.888 0.000 0.000 -1422.888 :1S 002: 1S -918.028427230 Ry :2S 002: 2S -117.294097849 Ry :2PP002: 2P* -105.141696741 Ry :2P 002: 2P -102.072314735 Ry :3S 002: 3S -14.906812836 Ry :3PP002: 3P* -10.751510596 Ry :3P 002: 3P -10.319949374 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801414 0.000000 14883.074720 14888.876133 :RTO002: 2 54.278748 0.000000 39112.309985 39166.588733 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6148014 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479686 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432792 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168756 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483382 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432240 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005343 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000699 :DIS : CHARGE DISTANCE ( 0.0005343 for atom 1 spin 1) 0.0003021 :BIG check (qbig,qrms,qtot) 0.178D-03 0.269D-03 0.302D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77579 DISTAN 0.462D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.340D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.273D+01 :INFO : Block 2 0.654D+00 :INFO : Block 3 0.138D+01 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 322 :INFO : Reduction 1.0680 Expected 0.0625 Next 0.0572 All 1.0878 :INFO : Bounds 0.434D-01 0.200D+00 0.175D+01 0.434D-01 :DIRM : MEMORY 8/8 RESCALE 4.260 RED 1.068 PRED 0.063 NEXT 0.057 :INFO : DMIXM and Projections 0.434D-01 0.572D-01 :DIRP : |BROYD|= 0.640D-05 |PRATT|= 0.431D-04 ANGLE= 148.5 DEGREES :DIRB : |BROYD|= 0.197D-04 |PRATT|= 0.284D-03 ANGLE= 129.4 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168743 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483385 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432244 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.619696 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.143 0.000 0.000 367.143 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.143 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.143000000 partial forces ------- FeSe.scf0 -------- --------- :ITE346:346. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31463E+00 :EFG001: EFG = 0.49390 *10**21 V / m**2 V20 TOT/SRF= 0.42773 -0.05012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24695 0.00000 0.00000 -0.24695 0.00000 0.00000 0.00000 -0.24695 0.00000 0.00000 -0.24695 0.00000 0.00000 0.00000 0.49390 0.00000 0.00000 0.49390 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 Se VCOUL-ZERO = 0.12970E+00 :EFG002: EFG = -4.43150 *10**21 V / m**2 V20 TOT/SRF= -3.83779 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21575 0.00000 0.00000 2.21575 0.00000 0.00000 0.00000 2.21575 0.00000 0.00000 2.21575 0.00000 0.00000 0.00000 -4.43150 0.00000 0.00000 -4.43150 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.026 0.000 0.000 1790.026 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489834E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489834E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462418E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462418E-03 :DEN : DENSITY INTEGRALS = -6223.869638 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65665 0.65102 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42497 -0.65665 -0.76832 v5,v5c,v5x 0.17187 0.65102 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75325 -0.67784 v5,v5c,v5x 0.07541 0.75325 -0.67784 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694024 -3.5694024 -3.5609274 -3.5609274 -3.5576469 :EIG00006: -3.5557658 -3.1243702 -3.1243098 -3.1238608 -3.1238399 :EIG00011: -3.1233635 -3.1233635 -3.1233160 -3.1233160 -3.1226278 :EIG00016: -3.1225845 -0.6613216 -0.5701148 -0.0390401 0.0790808 :EIG00021: 0.0954545 0.0954545 0.1523504 0.1592928 0.1592928 :EIG00026: 0.2852556 0.2877513 0.3304989 0.3454928 0.3454928 :EIG00031: 0.3795330 0.4271975 0.5278073 0.5278073 0.5880445 :EIG00036: 0.7364136 0.7983076 0.8923282 0.8923282 0.9149715 :EIG00041: 1.2863538 1.3448219 1.3572894 1.3695038 1.3755286 :EIG00046: 1.3796154 1.3796154 1.4297769 1.4671969 1.4671969 :EIG00051: 1.5864377 1.5864377 1.6774064 1.7094248 1.8900028 :EIG00056: 1.9657712 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082613 0.146901 2.00000000 :BAN00023: 23 0.101119 0.159634 2.00000000 :BAN00024: 24 0.121865 0.179498 2.00000000 :BAN00025: 25 0.157486 0.241730 2.00000000 :BAN00026: 26 0.202869 0.289091 2.00000000 :BAN00027: 27 0.223808 0.300865 2.00000000 :BAN00028: 28 0.225972 0.330499 1.99917053 :BAN00029: 29 0.269914 0.359353 1.92623650 :BAN00030: 30 0.269914 0.359353 1.85914697 :BAN00031: 31 0.307294 0.454364 0.11877824 :BAN00032: 32 0.307559 0.455571 0.09666776 :BAN00033: 33 0.393836 0.527807 0.00000000 :BAN00034: 34 0.393836 0.527807 0.00000000 :BAN00035: 35 0.588044 0.851752 0.00000000 :BAN00036: 36 0.695179 0.862258 0.00000000 :BAN00037: 37 0.771450 0.970836 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83024 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048900 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1827 0.0345 2.1280 4.3101 0.0000 1.3831 1.2368 1.2374 2.3254 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0516 0.3908 0.1033 6.1265 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.536572 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643677 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0437 0.0108 0.7443 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0780 2.1692 0.0995 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.473672 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168138189 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5621014074 = 26.1938093707 sum_i Sigma_oo(i)*n(i)/2= 81.9787335503 *n/2= 81.9594764801 :EORB -0.646402269768 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460243626 Ry :2S 001: 2S -59.384816265 Ry :2PP001: 2P* -51.086954916 Ry :2P 001: 2P -50.169538856 Ry :3S 001: 3S -6.055714652 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.883 0.000 0.000 -1422.883 :1S 002: 1S -918.028427114 Ry :2S 002: 2S -117.294097709 Ry :2PP002: 2P* -105.141696606 Ry :2P 002: 2P -102.072314600 Ry :3S 002: 3S -14.906812636 Ry :3PP002: 3P* -10.751510396 Ry :3P 002: 3P -10.319949173 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801414 0.000000 14883.074705 14888.876120 :RTO002: 2 54.278745 0.000000 39112.309983 39166.588727 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6148037 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479669 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432798 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168743 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483385 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432244 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005370 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000703 :DIS : CHARGE DISTANCE ( 0.0005370 for atom 1 spin 1) 0.0003036 :BIG check (qbig,qrms,qtot) 0.179D-03 0.271D-03 0.304D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77579 DISTAN 0.464D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.342D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.273D+01 :INFO : Block 2 0.647D+00 :INFO : Block 3 0.145D+01 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 323 :INFO : Reduction 1.0055 Expected 0.0572 Next 0.0534 All 1.0050 :INFO : Bounds 0.431D-01 0.200D+00 0.187D+01 0.431D-01 :DIRM : MEMORY 8/8 RESCALE 4.296 RED 1.006 PRED 0.057 NEXT 0.053 :INFO : DMIXM and Projections 0.431D-01 0.534D-01 :DIRP : |BROYD|= 0.120D-03 |PRATT|= 0.435D-04 ANGLE= 27.0 DEGREES :DIRB : |BROYD|= 0.357D-03 |PRATT|= 0.284D-03 ANGLE= 49.4 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168955 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483352 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432171 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.619695 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.143 0.000 0.000 367.143 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.143 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.143000000 partial forces ------- FeSe.scf0 -------- --------- :ITE347:347. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31463E+00 :EFG001: EFG = 0.49425 *10**21 V / m**2 V20 TOT/SRF= 0.42803 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24712 0.00000 0.00000 -0.24712 0.00000 0.00000 0.00000 -0.24712 0.00000 0.00000 -0.24712 0.00000 0.00000 0.00000 0.49425 0.00000 0.00000 0.49425 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 Se VCOUL-ZERO = 0.12970E+00 :EFG002: EFG = -4.43229 *10**21 V / m**2 V20 TOT/SRF= -3.83848 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21615 0.00000 0.00000 2.21615 0.00000 0.00000 0.00000 2.21615 0.00000 0.00000 2.21615 0.00000 0.00000 0.00000 -4.43229 0.00000 0.00000 -4.43229 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.132 0.000 0.000 1790.132 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490013E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490013E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462193E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462193E-03 :DEN : DENSITY INTEGRALS = -6223.869072 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65666 0.65102 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42498 -0.65666 -0.76832 v5,v5c,v5x 0.17187 0.65102 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67783 v5,v5c,v5x 0.07541 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694124 -3.5694124 -3.5609375 -3.5609375 -3.5576525 :EIG00006: -3.5557715 -3.1243730 -3.1243126 -3.1238636 -3.1238427 :EIG00011: -3.1233660 -3.1233660 -3.1233184 -3.1233184 -3.1226301 :EIG00016: -3.1225868 -0.6613232 -0.5701167 -0.0390421 0.0790759 :EIG00021: 0.0954510 0.0954510 0.1523432 0.1592904 0.1592904 :EIG00026: 0.2852517 0.2877474 0.3304895 0.3454877 0.3454877 :EIG00031: 0.3795236 0.4271950 0.5278031 0.5278031 0.5880437 :EIG00036: 0.7364101 0.7983062 0.8923266 0.8923266 0.9149719 :EIG00041: 1.2863522 1.3448207 1.3572882 1.3695020 1.3755278 :EIG00046: 1.3796147 1.3796147 1.4297766 1.4671957 1.4671957 :EIG00051: 1.5864357 1.5864357 1.6774061 1.7094240 1.8900022 :EIG00056: 1.9657681 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082610 0.146898 2.00000000 :BAN00023: 23 0.101114 0.159627 2.00000000 :BAN00024: 24 0.121861 0.179495 2.00000000 :BAN00025: 25 0.157484 0.241723 2.00000000 :BAN00026: 26 0.202864 0.289087 2.00000000 :BAN00027: 27 0.223803 0.300862 2.00000000 :BAN00028: 28 0.225968 0.330490 1.99918816 :BAN00029: 29 0.269909 0.359348 1.92622933 :BAN00030: 30 0.269909 0.359348 1.85914475 :BAN00031: 31 0.307288 0.454359 0.11877330 :BAN00032: 32 0.307553 0.455566 0.09666446 :BAN00033: 33 0.393829 0.527803 0.00000000 :BAN00034: 34 0.393829 0.527803 0.00000000 :BAN00035: 35 0.588044 0.851751 0.00000000 :BAN00036: 36 0.695177 0.862256 0.00000000 :BAN00037: 37 0.771447 0.970834 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83024 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048928 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1827 0.0345 2.1280 4.3101 0.0000 1.3831 1.2368 1.2374 2.3254 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0516 0.3908 0.1033 6.1266 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.537698 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643669 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0437 0.0108 0.7443 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0780 2.1692 0.0995 0.0618 0.2133 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.473408 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168401424 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5621014074 = 26.1938093707 sum_i Sigma_oo(i)*n(i)/2= 81.9787335503 *n/2= 81.9594764801 :EORB -0.646402269768 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460253362 Ry :2S 001: 2S -59.384828771 Ry :2PP001: 2P* -51.086967180 Ry :2P 001: 2P -50.169551141 Ry :3S 001: 3S -6.055723729 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.980 0.000 0.000 -1422.980 :1S 002: 1S -918.028426547 Ry :2S 002: 2S -117.294097592 Ry :2PP002: 2P* -105.141696347 Ry :2P 002: 2P -102.072314359 Ry :3S 002: 3S -14.906815225 Ry :3PP002: 3P* -10.751512981 Ry :3P 002: 3P -10.319951805 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801400 0.000000 14883.074871 14888.876271 :RTO002: 2 54.278794 0.000000 39112.309933 39166.588727 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6147646 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479945 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432716 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168955 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483352 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432171 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004898 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000666 :DIS : CHARGE DISTANCE ( 0.0004898 for atom 1 spin 1) 0.0002782 :BIG check (qbig,qrms,qtot) 0.163D-03 0.247D-03 0.278D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77576 DISTAN 0.410D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.312D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.273D+01 :INFO : Block 2 0.640D+00 :INFO : Block 3 0.154D+01 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 324 :INFO : Reduction 0.8981 Expected 0.0534 Next 0.0597 All 0.9122 :INFO : Bounds 0.473D-01 0.200D+00 0.168D+01 0.473D-01 :DIRM : MEMORY 8/8 RESCALE 4.339 RED 0.898 PRED 0.053 NEXT 0.060 :INFO : DMIXM and Projections 0.473D-01 0.597D-01 :DIRP : |BROYD|= 0.665D-05 |PRATT|= 0.425D-04 ANGLE= 122.7 DEGREES :DIRB : |BROYD|= 0.157D-04 |PRATT|= 0.284D-03 ANGLE= 108.7 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168938 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483356 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432175 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.619701 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.152 0.000 0.000 367.152 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.152 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.152000000 partial forces ------- FeSe.scf0 -------- --------- :ITE348:348. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31463E+00 :EFG001: EFG = 0.49405 *10**21 V / m**2 V20 TOT/SRF= 0.42786 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24703 0.00000 0.00000 -0.24703 0.00000 0.00000 0.00000 -0.24703 0.00000 0.00000 -0.24703 0.00000 0.00000 0.00000 0.49405 0.00000 0.00000 0.49405 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 Se VCOUL-ZERO = 0.12970E+00 :EFG002: EFG = -4.43233 *10**21 V / m**2 V20 TOT/SRF= -3.83851 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21616 0.00000 0.00000 2.21616 0.00000 0.00000 0.00000 2.21616 0.00000 0.00000 2.21616 0.00000 0.00000 0.00000 -4.43233 0.00000 0.00000 -4.43233 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.125 0.000 0.000 1790.125 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489985E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489985E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462209E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462209E-03 :DEN : DENSITY INTEGRALS = -6223.869086 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65666 0.65102 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42498 -0.65666 -0.76832 v5,v5c,v5x 0.17187 0.65102 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67783 v5,v5c,v5x 0.07541 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694122 -3.5694122 -3.5609372 -3.5609372 -3.5576520 :EIG00006: -3.5557710 -3.1243729 -3.1243125 -3.1238635 -3.1238427 :EIG00011: -3.1233659 -3.1233659 -3.1233183 -3.1233183 -3.1226300 :EIG00016: -3.1225867 -0.6613231 -0.5701166 -0.0390421 0.0790759 :EIG00021: 0.0954513 0.0954513 0.1523433 0.1592906 0.1592906 :EIG00026: 0.2852521 0.2877477 0.3304897 0.3454880 0.3454880 :EIG00031: 0.3795237 0.4271950 0.5278033 0.5278033 0.5880437 :EIG00036: 0.7364101 0.7983063 0.8923266 0.8923266 0.9149720 :EIG00041: 1.2863523 1.3448208 1.3572882 1.3695021 1.3755278 :EIG00046: 1.3796147 1.3796147 1.4297767 1.4671958 1.4671958 :EIG00051: 1.5864358 1.5864358 1.6774061 1.7094240 1.8900022 :EIG00056: 1.9657682 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082610 0.146898 2.00000000 :BAN00023: 23 0.101114 0.159627 2.00000000 :BAN00024: 24 0.121861 0.179496 2.00000000 :BAN00025: 25 0.157484 0.241723 2.00000000 :BAN00026: 26 0.202864 0.289088 2.00000000 :BAN00027: 27 0.223803 0.300862 2.00000000 :BAN00028: 28 0.225968 0.330490 1.99918858 :BAN00029: 29 0.269909 0.359348 1.92622917 :BAN00030: 30 0.269909 0.359348 1.85914441 :BAN00031: 31 0.307288 0.454360 0.11877326 :BAN00032: 32 0.307553 0.455567 0.09666459 :BAN00033: 33 0.393829 0.527803 0.00000000 :BAN00034: 34 0.393829 0.527803 0.00000000 :BAN00035: 35 0.588044 0.851751 0.00000000 :BAN00036: 36 0.695177 0.862256 0.00000000 :BAN00037: 37 0.771447 0.970834 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83024 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048927 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1827 0.0345 2.1280 4.3101 0.0000 1.3831 1.2368 1.2374 2.3254 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0516 0.3908 0.1033 6.1266 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.537808 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643669 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0437 0.0108 0.7443 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0780 2.1692 0.0995 0.0618 0.2133 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.473421 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168391207 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5621014074 = 26.1938093707 sum_i Sigma_oo(i)*n(i)/2= 81.9787335503 *n/2= 81.9594764801 :EORB -0.646402269768 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460253137 Ry :2S 001: 2S -59.384828400 Ry :2PP001: 2P* -51.086966824 Ry :2P 001: 2P -50.169550783 Ry :3S 001: 3S -6.055723384 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.974 0.000 0.000 -1422.974 :1S 002: 1S -918.028426856 Ry :2S 002: 2S -117.294097787 Ry :2PP002: 2P* -105.141696564 Ry :2P 002: 2P -102.072314574 Ry :3S 002: 3S -14.906815146 Ry :3PP002: 3P* -10.751512903 Ry :3P 002: 3P -10.319951723 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801400 0.000000 14883.074853 14888.876253 :RTO002: 2 54.278792 0.000000 39112.309933 39166.588725 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6147663 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479933 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432721 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168938 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483356 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432175 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004914 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000668 :DIS : CHARGE DISTANCE ( 0.0004914 for atom 1 spin 1) 0.0002791 :BIG check (qbig,qrms,qtot) 0.164D-03 0.248D-03 0.279D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77576 DISTAN 0.412D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.313D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.274D+01 :INFO : Block 2 0.632D+00 :INFO : Block 3 0.165D+01 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 325 :INFO : Reduction 1.0032 Expected 0.0597 Next 0.0451 All 1.0027 :INFO : Bounds 0.472D-01 0.200D+00 0.222D+01 0.472D-01 :DIRM : MEMORY 8/8 RESCALE 4.382 RED 1.003 PRED 0.060 NEXT 0.045 :INFO : DMIXM and Projections 0.472D-01 0.451D-01 :DIRP : |BROYD|= 0.211D-03 |PRATT|= 0.430D-04 ANGLE= 20.4 DEGREES :DIRB : |BROYD|= 0.698D-03 |PRATT|= 0.284D-03 ANGLE= 43.0 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169163 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483336 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432082 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.619700 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.151 0.000 0.000 367.151 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.151 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.151000000 partial forces ------- FeSe.scf0 -------- --------- :ITE349:349. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31463E+00 :EFG001: EFG = 0.49051 *10**21 V / m**2 V20 TOT/SRF= 0.42479 -0.05016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24525 0.00000 0.00000 -0.24525 0.00000 0.00000 0.00000 -0.24525 0.00000 0.00000 -0.24525 0.00000 0.00000 0.00000 0.49051 0.00000 0.00000 0.49051 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 Se VCOUL-ZERO = 0.12970E+00 :EFG002: EFG = -4.43491 *10**21 V / m**2 V20 TOT/SRF= -3.84075 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21746 0.00000 0.00000 2.21746 0.00000 0.00000 0.00000 2.21746 0.00000 0.00000 2.21746 0.00000 0.00000 0.00000 -4.43491 0.00000 0.00000 -4.43491 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.227 0.000 0.000 1790.227 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489896E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489896E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461912E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461912E-03 :DEN : DENSITY INTEGRALS = -6223.867707 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65667 0.65101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42499 -0.65667 -0.76832 v5,v5c,v5x 0.17186 0.65101 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67783 v5,v5c,v5x 0.07541 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694375 -3.5694375 -3.5609628 -3.5609628 -3.5576569 :EIG00006: -3.5557759 -3.1243785 -3.1243181 -3.1238693 -3.1238484 :EIG00011: -3.1233708 -3.1233708 -3.1233233 -3.1233233 -3.1226346 :EIG00016: -3.1225913 -0.6613254 -0.5701192 -0.0390459 0.0790631 :EIG00021: 0.0954456 0.0954456 0.1523235 0.1592868 0.1592868 :EIG00026: 0.2852476 0.2877429 0.3304650 0.3454787 0.3454787 :EIG00031: 0.3794984 0.4271897 0.5277963 0.5277963 0.5880423 :EIG00036: 0.7364010 0.7983051 0.8923223 0.8923223 0.9149744 :EIG00041: 1.2863492 1.3448190 1.3572864 1.3694985 1.3755255 :EIG00046: 1.3796129 1.3796129 1.4297768 1.4671937 1.4671937 :EIG00051: 1.5864320 1.5864320 1.6774048 1.7094228 1.8900005 :EIG00056: 1.9657605 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082605 0.146892 2.00000000 :BAN00023: 23 0.101103 0.159608 2.00000000 :BAN00024: 24 0.121853 0.179491 2.00000000 :BAN00025: 25 0.157480 0.241706 2.00000000 :BAN00026: 26 0.202854 0.289083 2.00000000 :BAN00027: 27 0.223790 0.300858 2.00000000 :BAN00028: 28 0.225960 0.330465 1.99924932 :BAN00029: 29 0.269899 0.359339 1.92620430 :BAN00030: 30 0.269899 0.359339 1.85913197 :BAN00031: 31 0.307277 0.454350 0.11875727 :BAN00032: 32 0.307542 0.455558 0.09665713 :BAN00033: 33 0.393815 0.527796 0.00000000 :BAN00034: 34 0.393815 0.527796 0.00000000 :BAN00035: 35 0.588042 0.851749 0.00000000 :BAN00036: 36 0.695172 0.862253 0.00000000 :BAN00037: 37 0.771442 0.970828 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83022 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048988 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1828 0.0345 2.1280 4.3101 0.0000 1.3831 1.2369 1.2375 2.3253 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0516 0.3908 0.1033 6.1266 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.543513 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643647 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0437 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0780 2.1691 0.0995 0.0618 0.2133 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.472855 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168939641 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5621014074 = 26.1938093707 sum_i Sigma_oo(i)*n(i)/2= 81.9787335503 *n/2= 81.9594764801 :EORB -0.646402269768 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460279642 Ry :2S 001: 2S -59.384858006 Ry :2PP001: 2P* -51.086996256 Ry :2P 001: 2P -50.169580226 Ry :3S 001: 3S -6.055743105 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.086 0.000 0.000 -1423.086 :1S 002: 1S -918.028432665 Ry :2S 002: 2S -117.294102625 Ry :2PP002: 2P* -105.141701501 Ry :2P 002: 2P -102.072319497 Ry :3S 002: 3S -14.906820447 Ry :3PP002: 3P* -10.751518198 Ry :3P 002: 3P -10.319957028 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801376 0.000000 14883.074970 14888.876345 :RTO002: 2 54.278861 0.000000 39112.309857 39166.588718 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146861 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480553 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432502 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169163 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483336 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432082 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003877 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000524 :DIS : CHARGE DISTANCE ( 0.0003877 for atom 1 spin 1) 0.0002200 :BIG check (qbig,qrms,qtot) 0.129D-03 0.196D-03 0.220D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77573 DISTAN 0.309D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.245D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.312D+01 :INFO : Block 2 0.613D+00 :INFO : Block 3 0.206D+01 :INFO : Dynamic rescale 0.510D+01 :INFO : Number of Memory Steps 8 Skipping 326 :INFO : Reduction 0.7662 Expected 0.0451 Next 0.0938 All 0.7812 :INFO : Bounds 0.604D-01 0.200D+00 0.107D+01 0.604D-01 :DIRM : MEMORY 8/8 RESCALE 5.104 RED 0.766 PRED 0.045 NEXT 0.094 :INFO : DMIXM and Projections 0.604D-01 0.938D-01 :DIRP : |BROYD|= 0.882D-03 |PRATT|= 0.481D-04 ANGLE= 22.5 DEGREES :DIRB : |BROYD|= 0.254D-02 |PRATT|= 0.285D-03 ANGLE= 44.3 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170227 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483172 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431714 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.619713 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.141 0.000 0.000 367.141 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.141 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.141000000 partial forces ------- FeSe.scf0 -------- --------- :ITE350:350. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31465E+00 :EFG001: EFG = 0.48100 *10**21 V / m**2 V20 TOT/SRF= 0.41656 -0.05026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24050 0.00000 0.00000 -0.24050 0.00000 0.00000 0.00000 -0.24050 0.00000 0.00000 -0.24050 0.00000 0.00000 0.00000 0.48100 0.00000 0.00000 0.48100 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.44294 *10**21 V / m**2 V20 TOT/SRF= -3.84770 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22147 0.00000 0.00000 2.22147 0.00000 0.00000 0.00000 2.22147 0.00000 0.00000 2.22147 0.00000 0.00000 0.00000 -4.44294 0.00000 0.00000 -4.44294 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.653 0.000 0.000 1790.653 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490148E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490148E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460636E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460636E-03 :DEN : DENSITY INTEGRALS = -6223.862718 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65671 0.65099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42503 -0.65671 -0.76832 v5,v5c,v5x 0.17185 0.65099 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75322 -0.67782 v5,v5c,v5x 0.07541 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695283 -3.5695283 -3.5610542 -3.5610542 -3.5576824 :EIG00006: -3.5558015 -3.1243991 -3.1243387 -3.1238902 -3.1238693 :EIG00011: -3.1233890 -3.1233890 -3.1233414 -3.1233414 -3.1226517 :EIG00016: -3.1226084 -0.6613343 -0.5701294 -0.0390603 0.0790174 :EIG00021: 0.0954231 0.0954231 0.1522535 0.1592718 0.1592718 :EIG00026: 0.2852267 0.2877216 0.3303773 0.3454426 0.3454426 :EIG00031: 0.3794089 0.4271706 0.5277689 0.5277689 0.5880371 :EIG00036: 0.7363685 0.7982990 0.8923074 0.8923074 0.9149820 :EIG00041: 1.2863380 1.3448119 1.3572797 1.3694855 1.3755178 :EIG00046: 1.3796061 1.3796061 1.4297768 1.4671863 1.4671863 :EIG00051: 1.5864182 1.5864182 1.6774002 1.7094179 1.8899948 :EIG00056: 1.9657334 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082584 0.146871 2.00000000 :BAN00023: 23 0.101063 0.159539 2.00000000 :BAN00024: 24 0.121825 0.179473 2.00000000 :BAN00025: 25 0.157465 0.241644 2.00000000 :BAN00026: 26 0.202815 0.289061 2.00000000 :BAN00027: 27 0.223742 0.300839 2.00000000 :BAN00028: 28 0.225930 0.330377 1.99943896 :BAN00029: 29 0.269860 0.359306 1.92612254 :BAN00030: 30 0.269860 0.359306 1.85909981 :BAN00031: 31 0.307233 0.454316 0.11870644 :BAN00032: 32 0.307498 0.455524 0.09663224 :BAN00033: 33 0.393761 0.527769 0.00000000 :BAN00034: 34 0.393761 0.527769 0.00000000 :BAN00035: 35 0.588037 0.851743 0.00000000 :BAN00036: 36 0.695154 0.862240 0.00000000 :BAN00037: 37 0.771422 0.970808 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83016 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049222 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1830 0.0345 2.1280 4.3101 0.0000 1.3830 1.2371 1.2376 2.3253 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3908 0.1033 6.1269 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.561613 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643565 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0437 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0780 2.1691 0.0995 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.470809 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170981300 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5621014074 = 26.1938093707 sum_i Sigma_oo(i)*n(i)/2= 81.9787335503 *n/2= 81.9594764801 :EORB -0.646402269768 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460375921 Ry :2S 001: 2S -59.384965743 Ry :2PP001: 2P* -51.087103331 Ry :2P 001: 2P -50.169687346 Ry :3S 001: 3S -6.055816235 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.532 0.000 0.000 -1423.532 :1S 002: 1S -918.028447984 Ry :2S 002: 2S -117.294116833 Ry :2PP002: 2P* -105.141715654 Ry :2P 002: 2P -102.072333656 Ry :3S 002: 3S -14.906839886 Ry :3PP002: 3P* -10.751537596 Ry :3P 002: 3P -10.319976512 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801295 0.000000 14883.075688 14888.876983 :RTO002: 2 54.279135 0.000000 39112.309627 39166.588762 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143831 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482889 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431682 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170227 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483172 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431714 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000263 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000041 :DIS : CHARGE DISTANCE ( 0.0000263 for atom 1 spin 1) 0.0000152 :BIG check (qbig,qrms,qtot) 0.876D-05 0.133D-04 0.152D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77559 DISTAN 0.924D-04 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.152D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.274D+01 :INFO : Block 2 0.620D+00 :INFO : Block 3 0.195D+01 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 8 Skipping 327 :INFO : Reduction 0.2161 Expected 0.0938 Next 0.9446 All 0.0754 :INFO : Bounds 0.121D+00 0.200D+00 0.106D+00 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 4.427 RED 0.216 PRED 0.094 NEXT 0.945 :INFO : DMIXM and Projections 0.106D+00 0.945D+00 :DIRP : |BROYD|= 0.334D-04 |PRATT|= 0.219D-04 ANGLE= 14.5 DEGREES :DIRB : |BROYD|= 0.698D-04 |PRATT|= 0.376D-04 ANGLE= 32.0 DEGREES MSEC1 MIXING SCHEME WITH 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170287 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483140 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431717 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.619758 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.121 0.000 0.000 367.121 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.121 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.121000000 partial forces ------- FeSe.scf0 -------- --------- :ITE351:351. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31465E+00 :EFG001: EFG = 0.48107 *10**21 V / m**2 V20 TOT/SRF= 0.41662 -0.05025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24054 0.00000 0.00000 -0.24054 0.00000 0.00000 0.00000 -0.24054 0.00000 0.00000 -0.24054 0.00000 0.00000 0.00000 0.48107 0.00000 0.00000 0.48107 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.44262 *10**21 V / m**2 V20 TOT/SRF= -3.84742 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22131 0.00000 0.00000 2.22131 0.00000 0.00000 0.00000 2.22131 0.00000 0.00000 2.22131 0.00000 0.00000 0.00000 -4.44262 0.00000 0.00000 -4.44262 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.666 0.000 0.000 1790.666 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490183E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490183E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460656E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460656E-03 :DEN : DENSITY INTEGRALS = -6223.862653 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65671 0.65099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42503 -0.65671 -0.76832 v5,v5c,v5x 0.17185 0.65099 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695294 -3.5695294 -3.5610553 -3.5610553 -3.5576855 :EIG00006: -3.5558046 -3.1243990 -3.1243386 -3.1238901 -3.1238692 :EIG00011: -3.1233890 -3.1233890 -3.1233414 -3.1233414 -3.1226517 :EIG00016: -3.1226084 -0.6613343 -0.5701294 -0.0390602 0.0790173 :EIG00021: 0.0954219 0.0954219 0.1522528 0.1592713 0.1592713 :EIG00026: 0.2852243 0.2877197 0.3303766 0.3454410 0.3454410 :EIG00031: 0.3794081 0.4271709 0.5277681 0.5277681 0.5880370 :EIG00036: 0.7363681 0.7982983 0.8923076 0.8923076 0.9149813 :EIG00041: 1.2863381 1.3448120 1.3572799 1.3694855 1.3755181 :EIG00046: 1.3796058 1.3796058 1.4297767 1.4671864 1.4671864 :EIG00051: 1.5864184 1.5864184 1.6774000 1.7094175 1.8899948 :EIG00056: 1.9657334 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082583 0.146870 2.00000000 :BAN00023: 23 0.101062 0.159539 2.00000000 :BAN00024: 24 0.121824 0.179473 2.00000000 :BAN00025: 25 0.157464 0.241643 2.00000000 :BAN00026: 26 0.202813 0.289059 2.00000000 :BAN00027: 27 0.223741 0.300837 2.00000000 :BAN00028: 28 0.225929 0.330377 1.99943682 :BAN00029: 29 0.269858 0.359304 1.92612334 :BAN00030: 30 0.269858 0.359304 1.85910234 :BAN00031: 31 0.307231 0.454315 0.11870628 :BAN00032: 32 0.307496 0.455523 0.09663122 :BAN00033: 33 0.393759 0.527768 0.00000000 :BAN00034: 34 0.393759 0.527768 0.00000000 :BAN00035: 35 0.588037 0.851743 0.00000000 :BAN00036: 36 0.695154 0.862240 0.00000000 :BAN00037: 37 0.771422 0.970808 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83016 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049215 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1831 0.0345 2.1280 4.3100 0.0000 1.3824 1.2372 1.2392 2.3243 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1032 6.1269 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.638616 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643645 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0436 0.0108 0.7442 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0779 2.1692 0.0995 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.457051 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171023454 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5623925034 = 26.1936539137 sum_i Sigma_oo(i)*n(i)/2= 81.9768489362 *n/2= 82.0776969605 :EORB -0.663737571066 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460376622 Ry :2S 001: 2S -59.384966865 Ry :2PP001: 2P* -51.087104380 Ry :2P 001: 2P -50.169688402 Ry :3S 001: 3S -6.055818038 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.536 0.000 0.000 -1423.536 :1S 002: 1S -918.028447743 Ry :2S 002: 2S -117.294116873 Ry :2PP002: 2P* -105.141715661 Ry :2P 002: 2P -102.072333667 Ry :3S 002: 3S -14.906839856 Ry :3PP002: 3P* -10.751537559 Ry :3P 002: 3P -10.319976470 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800988 0.000000 14883.075675 14888.876663 :RTO002: 2 54.278765 0.000000 39112.309623 39166.588388 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142391 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482815 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432475 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170287 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483140 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431717 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000707 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000711 :DIS : CHARGE DISTANCE ( 0.0000711 for atom 2 spin 1) 0.0000709 :BIG check (qbig,qrms,qtot) 0.237D-04 0.501D-04 0.709D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77560 DISTAN 0.424D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.269D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.275D+01 :INFO : Block 2 0.619D+00 :INFO : Block 3 0.197D+01 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 328 :INFO : Reduction 12.9264 Expected 0.9446 Next 0.0665 All 14.6050 :INFO : Bounds 0.529D-01 0.200D+00 0.150D+01 0.529D-01 :DIRM : MEMORY 8/8 RESCALE 4.456 RED 12.926 PRED 0.945 NEXT 0.066 :INFO : DMIXM and Projections 0.529D-01 0.665D-01 :DIRP : |BROYD|= 0.132D-04 |PRATT|= 0.505D-04 ANGLE= 115.9 DEGREES :DIRB : |BROYD|= 0.239D-04 |PRATT|= 0.275D-03 ANGLE= 85.0 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170243 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483160 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431718 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.637097 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.130 0.000 0.000 367.130 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.130 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.130000000 partial forces ------- FeSe.scf0 -------- --------- :ITE352:352. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31465E+00 :EFG001: EFG = 0.48108 *10**21 V / m**2 V20 TOT/SRF= 0.41663 -0.05025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24054 0.00000 0.00000 -0.24054 0.00000 0.00000 0.00000 -0.24054 0.00000 0.00000 -0.24054 0.00000 0.00000 0.00000 0.48108 0.00000 0.00000 0.48108 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.44278 *10**21 V / m**2 V20 TOT/SRF= -3.84756 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22139 0.00000 0.00000 2.22139 0.00000 0.00000 0.00000 2.22139 0.00000 0.00000 2.22139 0.00000 0.00000 0.00000 -4.44278 0.00000 0.00000 -4.44278 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.661 0.000 0.000 1790.661 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490139E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490139E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460665E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460665E-03 :DEN : DENSITY INTEGRALS = -6223.862726 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65671 0.65099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42503 -0.65671 -0.76832 v5,v5c,v5x 0.17185 0.65099 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695282 -3.5695282 -3.5610541 -3.5610541 -3.5576838 :EIG00006: -3.5558028 -3.1243988 -3.1243384 -3.1238899 -3.1238690 :EIG00011: -3.1233888 -3.1233888 -3.1233412 -3.1233412 -3.1226515 :EIG00016: -3.1226082 -0.6613343 -0.5701293 -0.0390601 0.0790177 :EIG00021: 0.0954227 0.0954227 0.1522537 0.1592717 0.1592717 :EIG00026: 0.2852257 0.2877208 0.3303776 0.3454421 0.3454421 :EIG00031: 0.3794092 0.4271709 0.5277687 0.5277687 0.5880370 :EIG00036: 0.7363685 0.7982987 0.8923076 0.8923076 0.9149816 :EIG00041: 1.2863381 1.3448120 1.3572798 1.3694856 1.3755180 :EIG00046: 1.3796060 1.3796060 1.4297767 1.4671864 1.4671864 :EIG00051: 1.5864184 1.5864184 1.6774002 1.7094177 1.8899949 :EIG00056: 1.9657336 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082584 0.146871 2.00000000 :BAN00023: 23 0.101063 0.159540 2.00000000 :BAN00024: 24 0.121824 0.179473 2.00000000 :BAN00025: 25 0.157465 0.241644 2.00000000 :BAN00026: 26 0.202814 0.289060 2.00000000 :BAN00027: 27 0.223742 0.300838 2.00000000 :BAN00028: 28 0.225930 0.330378 1.99943650 :BAN00029: 29 0.269859 0.359305 1.92612356 :BAN00030: 30 0.269859 0.359305 1.85910130 :BAN00031: 31 0.307232 0.454316 0.11870674 :BAN00032: 32 0.307497 0.455524 0.09663190 :BAN00033: 33 0.393760 0.527769 0.00000000 :BAN00034: 34 0.393760 0.527769 0.00000000 :BAN00035: 35 0.588037 0.851743 0.00000000 :BAN00036: 36 0.695154 0.862240 0.00000000 :BAN00037: 37 0.771422 0.970808 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83016 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049208 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1831 0.0345 2.1280 4.3100 0.0000 1.3824 1.2372 1.2392 2.3243 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1032 6.1269 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.638763 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643648 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0436 0.0108 0.7442 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0779 2.1692 0.0995 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.457116 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170986245 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5623925034 = 26.1936539137 sum_i Sigma_oo(i)*n(i)/2= 81.9768489362 *n/2= 82.0776969605 :EORB -0.663737571066 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460375364 Ry :2S 001: 2S -59.384965476 Ry :2PP001: 2P* -51.087103013 Ry :2P 001: 2P -50.169687033 Ry :3S 001: 3S -6.055816600 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.533 0.000 0.000 -1423.533 :1S 002: 1S -918.028447805 Ry :2S 002: 2S -117.294116703 Ry :2PP002: 2P* -105.141715521 Ry :2P 002: 2P -102.072333523 Ry :3S 002: 3S -14.906839666 Ry :3PP002: 3P* -10.751537375 Ry :3P 002: 3P -10.319976289 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800984 0.000000 14883.075663 14888.876648 :RTO002: 2 54.278762 0.000000 39112.309619 39166.588381 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142463 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482748 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432506 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170243 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483160 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431718 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000694 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000739 :DIS : CHARGE DISTANCE ( 0.0000739 for atom 2 spin 1) 0.0000717 :BIG check (qbig,qrms,qtot) 0.246D-04 0.507D-04 0.717D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77559 DISTAN 0.428D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.269D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.274D+01 :INFO : Block 2 0.620D+00 :INFO : Block 3 0.194D+01 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 8 Skipping 329 :INFO : Reduction 1.0047 Expected 0.0665 Next 0.0406 All 1.0004 :INFO : Bounds 0.529D-01 0.200D+00 0.247D+01 0.529D-01 :DIRM : MEMORY 8/8 RESCALE 4.435 RED 1.005 PRED 0.066 NEXT 0.041 :INFO : DMIXM and Projections 0.529D-01 0.406D-01 :DIRP : |BROYD|= 0.775D-04 |PRATT|= 0.508D-04 ANGLE= 62.2 DEGREES :DIRB : |BROYD|= 0.166D-03 |PRATT|= 0.275D-03 ANGLE= 92.3 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170368 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483095 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431721 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.637095 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.128 0.000 0.000 367.128 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.128 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.128000000 partial forces ------- FeSe.scf0 -------- --------- :ITE353:353. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31465E+00 :EFG001: EFG = 0.48141 *10**21 V / m**2 V20 TOT/SRF= 0.41691 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24071 0.00000 0.00000 -0.24071 0.00000 0.00000 0.00000 -0.24071 0.00000 0.00000 -0.24071 0.00000 0.00000 0.00000 0.48141 0.00000 0.00000 0.48141 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.44185 *10**21 V / m**2 V20 TOT/SRF= -3.84676 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22093 0.00000 0.00000 2.22093 0.00000 0.00000 0.00000 2.22093 0.00000 0.00000 2.22093 0.00000 0.00000 0.00000 -4.44185 0.00000 0.00000 -4.44185 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.660 0.000 0.000 1790.660 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490286E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490286E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460693E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460693E-03 :DEN : DENSITY INTEGRALS = -6223.862698 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65671 0.65100 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42503 -0.65671 -0.76832 v5,v5c,v5x 0.17186 0.65100 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695281 -3.5695281 -3.5610540 -3.5610540 -3.5576882 :EIG00006: -3.5558073 -3.1243990 -3.1243386 -3.1238900 -3.1238691 :EIG00011: -3.1233892 -3.1233892 -3.1233416 -3.1233416 -3.1226520 :EIG00016: -3.1226087 -0.6613342 -0.5701293 -0.0390597 0.0790184 :EIG00021: 0.0954212 0.0954212 0.1522540 0.1592710 0.1592710 :EIG00026: 0.2852222 0.2877181 0.3303782 0.3454403 0.3454403 :EIG00031: 0.3794097 0.4271715 0.5277679 0.5277679 0.5880370 :EIG00036: 0.7363686 0.7982977 0.8923084 0.8923084 0.9149803 :EIG00041: 1.2863384 1.3448122 1.3572802 1.3694859 1.3755187 :EIG00046: 1.3796058 1.3796058 1.4297765 1.4671867 1.4671867 :EIG00051: 1.5864189 1.5864189 1.6773998 1.7094173 1.8899948 :EIG00056: 1.9657343 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082583 0.146870 2.00000000 :BAN00023: 23 0.101063 0.159540 2.00000000 :BAN00024: 24 0.121824 0.179472 2.00000000 :BAN00025: 25 0.157464 0.241643 2.00000000 :BAN00026: 26 0.202813 0.289057 2.00000000 :BAN00027: 27 0.223741 0.300836 2.00000000 :BAN00028: 28 0.225928 0.330378 1.99942914 :BAN00029: 29 0.269857 0.359304 1.92612660 :BAN00030: 30 0.269857 0.359304 1.85910589 :BAN00031: 31 0.307230 0.454315 0.11870760 :BAN00032: 32 0.307495 0.455523 0.09663077 :BAN00033: 33 0.393759 0.527768 0.00000000 :BAN00034: 34 0.393759 0.527768 0.00000000 :BAN00035: 35 0.588037 0.851742 0.00000000 :BAN00036: 36 0.695154 0.862240 0.00000000 :BAN00037: 37 0.771422 0.970808 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83016 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049218 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1831 0.0345 2.1280 4.3100 0.0000 1.3824 1.2372 1.2392 2.3243 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1032 6.1270 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.637459 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643643 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0436 0.0108 0.7442 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0779 2.1692 0.0995 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.457064 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171028024 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5623925034 = 26.1936539137 sum_i Sigma_oo(i)*n(i)/2= 81.9768489362 *n/2= 82.0776969605 :EORB -0.663737571066 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460373989 Ry :2S 001: 2S -59.384964547 Ry :2PP001: 2P* -51.087101967 Ry :2P 001: 2P -50.169685998 Ry :3S 001: 3S -6.055817993 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.522 0.000 0.000 -1423.522 :1S 002: 1S -918.028447195 Ry :2S 002: 2S -117.294116999 Ry :2PP002: 2P* -105.141715703 Ry :2P 002: 2P -102.072333721 Ry :3S 002: 3S -14.906839964 Ry :3PP002: 3P* -10.751537656 Ry :3P 002: 3P -10.319976558 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800997 0.000000 14883.075656 14888.876653 :RTO002: 2 54.278770 0.000000 39112.309634 39166.588404 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142352 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482853 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432457 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170368 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483095 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431721 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000635 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000685 :DIS : CHARGE DISTANCE ( 0.0000685 for atom 2 spin 1) 0.0000660 :BIG check (qbig,qrms,qtot) 0.228D-04 0.467D-04 0.660D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77561 DISTAN 0.409D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.267D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.273D+01 :INFO : Block 2 0.621D+00 :INFO : Block 3 0.192D+01 :INFO : Dynamic rescale 0.442D+01 :INFO : Number of Memory Steps 8 Skipping 330 :INFO : Reduction 0.9746 Expected 0.0406 Next 0.0258 All 0.9931 :INFO : Bounds 0.533D-01 0.200D+00 0.387D+01 0.533D-01 :DIRM : MEMORY 8/8 RESCALE 4.419 RED 0.975 PRED 0.041 NEXT 0.026 :INFO : DMIXM and Projections 0.533D-01 0.258D-01 :DIRP : |BROYD|= 0.348D-04 |PRATT|= 0.486D-04 ANGLE= 69.7 DEGREES :DIRB : |BROYD|= 0.763D-04 |PRATT|= 0.275D-03 ANGLE= 97.8 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170509 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483062 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431683 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.637098 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.138 0.000 0.000 367.138 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.138 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.138000000 partial forces ------- FeSe.scf0 -------- --------- :ITE354:354. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31465E+00 :EFG001: EFG = 0.48102 *10**21 V / m**2 V20 TOT/SRF= 0.41658 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24051 0.00000 0.00000 -0.24051 0.00000 0.00000 0.00000 -0.24051 0.00000 0.00000 -0.24051 0.00000 0.00000 0.00000 0.48102 0.00000 0.00000 0.48102 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.44147 *10**21 V / m**2 V20 TOT/SRF= -3.84643 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22074 0.00000 0.00000 2.22074 0.00000 0.00000 0.00000 2.22074 0.00000 0.00000 2.22074 0.00000 0.00000 0.00000 -4.44147 0.00000 0.00000 -4.44147 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.658 0.000 0.000 1790.658 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490407E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490407E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460670E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460670E-03 :DEN : DENSITY INTEGRALS = -6223.862618 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65671 0.65100 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42503 -0.65671 -0.76832 v5,v5c,v5x 0.17186 0.65100 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695283 -3.5695283 -3.5610542 -3.5610542 -3.5576887 :EIG00006: -3.5558078 -3.1244013 -3.1243409 -3.1238923 -3.1238714 :EIG00011: -3.1233915 -3.1233915 -3.1233440 -3.1233440 -3.1226544 :EIG00016: -3.1226111 -0.6613350 -0.5701303 -0.0390597 0.0790185 :EIG00021: 0.0954207 0.0954207 0.1522542 0.1592704 0.1592704 :EIG00026: 0.2852216 0.2877175 0.3303782 0.3454400 0.3454400 :EIG00031: 0.3794096 0.4271710 0.5277671 0.5277671 0.5880367 :EIG00036: 0.7363685 0.7982975 0.8923086 0.8923086 0.9149798 :EIG00041: 1.2863380 1.3448120 1.3572800 1.3694857 1.3755190 :EIG00046: 1.3796062 1.3796062 1.4297763 1.4671863 1.4671863 :EIG00051: 1.5864186 1.5864186 1.6773995 1.7094172 1.8899944 :EIG00056: 1.9657345 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082582 0.146870 2.00000000 :BAN00023: 23 0.101063 0.159540 2.00000000 :BAN00024: 24 0.121823 0.179472 2.00000000 :BAN00025: 25 0.157464 0.241643 2.00000000 :BAN00026: 26 0.202812 0.289056 2.00000000 :BAN00027: 27 0.223742 0.300835 2.00000000 :BAN00028: 28 0.225928 0.330378 1.99942830 :BAN00029: 29 0.269857 0.359303 1.92612694 :BAN00030: 30 0.269857 0.359303 1.85910574 :BAN00031: 31 0.307229 0.454315 0.11870814 :BAN00032: 32 0.307495 0.455523 0.09663089 :BAN00033: 33 0.393759 0.527767 0.00000000 :BAN00034: 34 0.393759 0.527767 0.00000000 :BAN00035: 35 0.588037 0.851742 0.00000000 :BAN00036: 36 0.695154 0.862240 0.00000000 :BAN00037: 37 0.771422 0.970808 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83016 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049217 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1831 0.0345 2.1280 4.3100 0.0000 1.3824 1.2372 1.2392 2.3243 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1032 6.1270 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.637408 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643647 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0436 0.0108 0.7442 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0779 2.1692 0.0995 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.457061 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171089331 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5623925034 = 26.1936539137 sum_i Sigma_oo(i)*n(i)/2= 81.9768489362 *n/2= 82.0776969605 :EORB -0.663737571066 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460369880 Ry :2S 001: 2S -59.384962334 Ry :2PP001: 2P* -51.087099473 Ry :2P 001: 2P -50.169683529 Ry :3S 001: 3S -6.055818322 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.525 0.000 0.000 -1423.525 :1S 002: 1S -918.028448425 Ry :2S 002: 2S -117.294118843 Ry :2PP002: 2P* -105.141717448 Ry :2P 002: 2P -102.072335480 Ry :3S 002: 3S -14.906842383 Ry :3PP002: 3P* -10.751540059 Ry :3P 002: 3P -10.319978962 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800989 0.000000 14883.075623 14888.876612 :RTO002: 2 54.278805 0.000000 39112.309621 39166.588426 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142312 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482834 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432495 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170509 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483062 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431683 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000661 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000746 :DIS : CHARGE DISTANCE ( 0.0000746 for atom 2 spin 1) 0.0000704 :BIG check (qbig,qrms,qtot) 0.249D-04 0.498D-04 0.704D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77563 DISTAN 0.405D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.268D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.273D+01 :INFO : Block 2 0.622D+00 :INFO : Block 3 0.189D+01 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 331 :INFO : Reduction 0.9973 Expected 0.0258 Next 0.0167 All 1.0024 :INFO : Bounds 0.532D-01 0.200D+00 0.598D+01 0.532D-01 :DIRM : MEMORY 8/8 RESCALE 4.400 RED 0.997 PRED 0.026 NEXT 0.017 :INFO : DMIXM and Projections 0.532D-01 0.167D-01 :DIRP : |BROYD|= 0.295D-04 |PRATT|= 0.479D-04 ANGLE= 74.8 DEGREES :DIRB : |BROYD|= 0.711D-04 |PRATT|= 0.275D-03 ANGLE= 100.6 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170643 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483028 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431651 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.637097 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.133 0.000 0.000 367.133 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.133 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.133000000 partial forces ------- FeSe.scf0 -------- --------- :ITE355:355. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31465E+00 :EFG001: EFG = 0.48048 *10**21 V / m**2 V20 TOT/SRF= 0.41610 -0.05023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24024 0.00000 0.00000 -0.24024 0.00000 0.00000 0.00000 -0.24024 0.00000 0.00000 -0.24024 0.00000 0.00000 0.00000 0.48048 0.00000 0.00000 0.48048 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.44112 *10**21 V / m**2 V20 TOT/SRF= -3.84612 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22056 0.00000 0.00000 2.22056 0.00000 0.00000 0.00000 2.22056 0.00000 0.00000 2.22056 0.00000 0.00000 0.00000 -4.44112 0.00000 0.00000 -4.44112 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.650 0.000 0.000 1790.650 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490563E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490563E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460619E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460619E-03 :DEN : DENSITY INTEGRALS = -6223.862519 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65671 0.65100 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42503 -0.65671 -0.76832 v5,v5c,v5x 0.17186 0.65100 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695293 -3.5695293 -3.5610552 -3.5610552 -3.5576886 :EIG00006: -3.5558077 -3.1244034 -3.1243430 -3.1238944 -3.1238735 :EIG00011: -3.1233937 -3.1233937 -3.1233462 -3.1233462 -3.1226566 :EIG00016: -3.1226133 -0.6613356 -0.5701312 -0.0390597 0.0790181 :EIG00021: 0.0954202 0.0954202 0.1522537 0.1592699 0.1592699 :EIG00026: 0.2852214 0.2877172 0.3303773 0.3454398 0.3454398 :EIG00031: 0.3794087 0.4271704 0.5277665 0.5277665 0.5880365 :EIG00036: 0.7363681 0.7982975 0.8923086 0.8923086 0.9149797 :EIG00041: 1.2863378 1.3448118 1.3572799 1.3694854 1.3755192 :EIG00046: 1.3796064 1.3796064 1.4297761 1.4671860 1.4671860 :EIG00051: 1.5864182 1.5864182 1.6773991 1.7094172 1.8899940 :EIG00056: 1.9657344 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082582 0.146869 2.00000000 :BAN00023: 23 0.101063 0.159540 2.00000000 :BAN00024: 24 0.121823 0.179471 2.00000000 :BAN00025: 25 0.157463 0.241643 2.00000000 :BAN00026: 26 0.202812 0.289056 2.00000000 :BAN00027: 27 0.223741 0.300835 2.00000000 :BAN00028: 28 0.225928 0.330377 1.99943032 :BAN00029: 29 0.269856 0.359303 1.92612605 :BAN00030: 30 0.269856 0.359303 1.85910478 :BAN00031: 31 0.307229 0.454314 0.11870795 :BAN00032: 32 0.307494 0.455522 0.09663090 :BAN00033: 33 0.393758 0.527766 0.00000000 :BAN00034: 34 0.393758 0.527766 0.00000000 :BAN00035: 35 0.588037 0.851742 0.00000000 :BAN00036: 36 0.695153 0.862239 0.00000000 :BAN00037: 37 0.771422 0.970808 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83016 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049216 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1831 0.0345 2.1280 4.3100 0.0000 1.3824 1.2372 1.2392 2.3243 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1032 6.1270 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.637727 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643650 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0436 0.0108 0.7442 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0779 2.1692 0.0995 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.457100 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171152189 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5623925034 = 26.1936539137 sum_i Sigma_oo(i)*n(i)/2= 81.9768489362 *n/2= 82.0776969605 :EORB -0.663737571066 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460367333 Ry :2S 001: 2S -59.384961057 Ry :2PP001: 2P* -51.087098001 Ry :2P 001: 2P -50.169682074 Ry :3S 001: 3S -6.055818929 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.524 0.000 0.000 -1423.524 :1S 002: 1S -918.028449472 Ry :2S 002: 2S -117.294120570 Ry :2PP002: 2P* -105.141719071 Ry :2P 002: 2P -102.072337117 Ry :3S 002: 3S -14.906844620 Ry :3PP002: 3P* -10.751542279 Ry :3P 002: 3P -10.319981180 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800983 0.000000 14883.075623 14888.876606 :RTO002: 2 54.278837 0.000000 39112.309620 39166.588457 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142264 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482829 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432525 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170643 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483028 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431651 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000691 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000795 :DIS : CHARGE DISTANCE ( 0.0000795 for atom 2 spin 1) 0.0000743 :BIG check (qbig,qrms,qtot) 0.265D-04 0.526D-04 0.743D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77564 DISTAN 0.404D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.269D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.272D+01 :INFO : Block 2 0.623D+00 :INFO : Block 3 0.186D+01 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 332 :INFO : Reduction 1.0014 Expected 0.0167 Next 0.0108 All 1.0054 :INFO : Bounds 0.529D-01 0.200D+00 0.924D+01 0.529D-01 :DIRM : MEMORY 8/8 RESCALE 4.382 RED 1.001 PRED 0.017 NEXT 0.011 :INFO : DMIXM and Projections 0.529D-01 0.108D-01 :DIRP : |BROYD|= 0.256D-04 |PRATT|= 0.473D-04 ANGLE= 80.3 DEGREES :DIRB : |BROYD|= 0.488D-04 |PRATT|= 0.275D-03 ANGLE= 104.2 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170692 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483002 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431652 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.637097 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.126 0.000 0.000 367.126 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.126 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.126000000 partial forces ------- FeSe.scf0 -------- --------- :ITE356:356. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31465E+00 :EFG001: EFG = 0.48009 *10**21 V / m**2 V20 TOT/SRF= 0.41577 -0.05023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24005 0.00000 0.00000 -0.24005 0.00000 0.00000 0.00000 -0.24005 0.00000 0.00000 -0.24005 0.00000 0.00000 0.00000 0.48009 0.00000 0.00000 0.48009 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.44075 *10**21 V / m**2 V20 TOT/SRF= -3.84580 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22037 0.00000 0.00000 2.22037 0.00000 0.00000 0.00000 2.22037 0.00000 0.00000 2.22037 0.00000 0.00000 0.00000 -4.44075 0.00000 0.00000 -4.44075 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.626 0.000 0.000 1790.626 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490749E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490749E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460555E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460555E-03 :DEN : DENSITY INTEGRALS = -6223.862504 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65671 0.65100 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42503 -0.65671 -0.76832 v5,v5c,v5x 0.17186 0.65100 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695300 -3.5695300 -3.5610558 -3.5610558 -3.5576875 :EIG00006: -3.5558066 -3.1244037 -3.1243432 -3.1238946 -3.1238737 :EIG00011: -3.1233941 -3.1233941 -3.1233465 -3.1233465 -3.1226570 :EIG00016: -3.1226137 -0.6613356 -0.5701311 -0.0390596 0.0790177 :EIG00021: 0.0954203 0.0954203 0.1522529 0.1592700 0.1592700 :EIG00026: 0.2852220 0.2877177 0.3303765 0.3454400 0.3454400 :EIG00031: 0.3794078 0.4271704 0.5277667 0.5277667 0.5880366 :EIG00036: 0.7363679 0.7982978 0.8923086 0.8923086 0.9149800 :EIG00041: 1.2863379 1.3448119 1.3572801 1.3694855 1.3755194 :EIG00046: 1.3796063 1.3796063 1.4297762 1.4671862 1.4671862 :EIG00051: 1.5864183 1.5864183 1.6773989 1.7094175 1.8899939 :EIG00056: 1.9657344 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082582 0.146869 2.00000000 :BAN00023: 23 0.101062 0.159539 2.00000000 :BAN00024: 24 0.121823 0.179471 2.00000000 :BAN00025: 25 0.157463 0.241642 2.00000000 :BAN00026: 26 0.202812 0.289057 2.00000000 :BAN00027: 27 0.223741 0.300835 2.00000000 :BAN00028: 28 0.225928 0.330376 1.99943383 :BAN00029: 29 0.269857 0.359303 1.92612456 :BAN00030: 30 0.269857 0.359303 1.85910370 :BAN00031: 31 0.307229 0.454314 0.11870709 :BAN00032: 32 0.307495 0.455522 0.09663082 :BAN00033: 33 0.393758 0.527767 0.00000000 :BAN00034: 34 0.393758 0.527767 0.00000000 :BAN00035: 35 0.588037 0.851742 0.00000000 :BAN00036: 36 0.695154 0.862239 0.00000000 :BAN00037: 37 0.771422 0.970808 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83016 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049217 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1831 0.0345 2.1280 4.3100 0.0000 1.3824 1.2372 1.2392 2.3243 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1032 6.1270 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.638264 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643649 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0436 0.0108 0.7442 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0779 2.1692 0.0995 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.457055 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171159727 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5623925034 = 26.1936539137 sum_i Sigma_oo(i)*n(i)/2= 81.9768489362 *n/2= 82.0776969605 :EORB -0.663737571066 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460368185 Ry :2S 001: 2S -59.384960885 Ry :2PP001: 2P* -51.087097937 Ry :2P 001: 2P -50.169682001 Ry :3S 001: 3S -6.055818975 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.509 0.000 0.000 -1423.509 :1S 002: 1S -918.028449022 Ry :2S 002: 2S -117.294120799 Ry :2PP002: 2P* -105.141719211 Ry :2P 002: 2P -102.072337270 Ry :3S 002: 3S -14.906844929 Ry :3PP002: 3P* -10.751542577 Ry :3P 002: 3P -10.319981471 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800986 0.000000 14883.075691 14888.876677 :RTO002: 2 54.278841 0.000000 39112.309657 39166.588498 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142255 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482837 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432521 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170692 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483002 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431652 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000654 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000785 :DIS : CHARGE DISTANCE ( 0.0000785 for atom 2 spin 1) 0.0000719 :BIG check (qbig,qrms,qtot) 0.262D-04 0.511D-04 0.719D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77565 DISTAN 0.403D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.271D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.271D+01 :INFO : Block 2 0.624D+00 :INFO : Block 3 0.184D+01 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 333 :INFO : Reduction 1.0012 Expected 0.0108 Next 0.0106 All 1.0053 :INFO : Bounds 0.526D-01 0.200D+00 0.939D+01 0.526D-01 :DIRM : MEMORY 8/8 RESCALE 4.360 RED 1.001 PRED 0.011 NEXT 0.011 :INFO : DMIXM and Projections 0.526D-01 0.106D-01 :DIRP : |BROYD|= 0.142D-05 |PRATT|= 0.467D-04 ANGLE= 89.4 DEGREES :DIRB : |BROYD|= 0.253D-05 |PRATT|= 0.275D-03 ANGLE= 82.4 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170695 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483000 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431652 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.637097 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.117 0.000 0.000 367.117 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.117 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.117000000 partial forces ------- FeSe.scf0 -------- --------- :ITE357:357. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31465E+00 :EFG001: EFG = 0.48012 *10**21 V / m**2 V20 TOT/SRF= 0.41580 -0.05023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24006 0.00000 0.00000 -0.24006 0.00000 0.00000 0.00000 -0.24006 0.00000 0.00000 -0.24006 0.00000 0.00000 0.00000 0.48012 0.00000 0.00000 0.48012 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.44072 *10**21 V / m**2 V20 TOT/SRF= -3.84578 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22036 0.00000 0.00000 2.22036 0.00000 0.00000 0.00000 2.22036 0.00000 0.00000 2.22036 0.00000 0.00000 0.00000 -4.44072 0.00000 0.00000 -4.44072 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.625 0.000 0.000 1790.625 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490759E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490759E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460552E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460552E-03 :DEN : DENSITY INTEGRALS = -6223.862507 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65671 0.65100 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42503 -0.65671 -0.76832 v5,v5c,v5x 0.17186 0.65100 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695299 -3.5695299 -3.5610558 -3.5610558 -3.5576875 :EIG00006: -3.5558066 -3.1244036 -3.1243432 -3.1238946 -3.1238737 :EIG00011: -3.1233940 -3.1233940 -3.1233465 -3.1233465 -3.1226570 :EIG00016: -3.1226137 -0.6613356 -0.5701311 -0.0390596 0.0790177 :EIG00021: 0.0954203 0.0954203 0.1522530 0.1592700 0.1592700 :EIG00026: 0.2852220 0.2877177 0.3303765 0.3454400 0.3454400 :EIG00031: 0.3794078 0.4271704 0.5277667 0.5277667 0.5880366 :EIG00036: 0.7363680 0.7982978 0.8923086 0.8923086 0.9149800 :EIG00041: 1.2863379 1.3448119 1.3572801 1.3694855 1.3755194 :EIG00046: 1.3796063 1.3796063 1.4297762 1.4671862 1.4671862 :EIG00051: 1.5864183 1.5864183 1.6773989 1.7094175 1.8899939 :EIG00056: 1.9657344 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082582 0.146869 2.00000000 :BAN00023: 23 0.101062 0.159539 2.00000000 :BAN00024: 24 0.121823 0.179471 2.00000000 :BAN00025: 25 0.157463 0.241643 2.00000000 :BAN00026: 26 0.202812 0.289057 2.00000000 :BAN00027: 27 0.223741 0.300835 2.00000000 :BAN00028: 28 0.225928 0.330377 1.99943372 :BAN00029: 29 0.269857 0.359303 1.92612461 :BAN00030: 30 0.269857 0.359303 1.85910375 :BAN00031: 31 0.307229 0.454314 0.11870711 :BAN00032: 32 0.307495 0.455522 0.09663081 :BAN00033: 33 0.393758 0.527767 0.00000000 :BAN00034: 34 0.393758 0.527767 0.00000000 :BAN00035: 35 0.588037 0.851742 0.00000000 :BAN00036: 36 0.695154 0.862239 0.00000000 :BAN00037: 37 0.771422 0.970808 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83016 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049219 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1831 0.0345 2.1280 4.3100 0.0000 1.3824 1.2372 1.2392 2.3243 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1032 6.1270 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.638249 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643650 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0436 0.0108 0.7442 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0779 2.1692 0.0995 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.457073 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000006 :SUM : SUM OF EIGENVALUES = -103.171157062 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5623925034 = 26.1936539137 sum_i Sigma_oo(i)*n(i)/2= 81.9768489362 *n/2= 82.0776969605 :EORB -0.663737571066 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460368205 Ry :2S 001: 2S -59.384960864 Ry :2PP001: 2P* -51.087097921 Ry :2P 001: 2P -50.169681984 Ry :3S 001: 3S -6.055818965 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.509 0.000 0.000 -1423.509 :1S 002: 1S -918.028448912 Ry :2S 002: 2S -117.294120731 Ry :2PP002: 2P* -105.141719136 Ry :2P 002: 2P -102.072337196 Ry :3S 002: 3S -14.906844910 Ry :3PP002: 3P* -10.751542557 Ry :3P 002: 3P -10.319981452 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800985 0.000000 14883.075695 14888.876681 :RTO002: 2 54.278841 0.000000 39112.309658 39166.588499 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142262 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482861 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432524 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170695 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483000 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431652 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000656 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000788 :DIS : CHARGE DISTANCE ( 0.0000788 for atom 2 spin 1) 0.0000722 :BIG check (qbig,qrms,qtot) 0.263D-04 0.513D-04 0.722D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77565 DISTAN 0.401D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.271D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.270D+01 :INFO : Block 2 0.625D+00 :INFO : Block 3 0.182D+01 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 334 :INFO : Reduction 0.9981 Expected 0.0106 Next 0.0105 All 1.0000 :INFO : Bounds 0.526D-01 0.200D+00 0.949D+01 0.526D-01 :DIRM : MEMORY 8/8 RESCALE 4.340 RED 0.998 PRED 0.011 NEXT 0.011 :INFO : DMIXM and Projections 0.526D-01 0.105D-01 :DIRP : |BROYD|= 0.604D-05 |PRATT|= 0.463D-04 ANGLE= 109.4 DEGREES :DIRB : |BROYD|= 0.112D-04 |PRATT|= 0.275D-03 ANGLE= 67.3 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170675 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483008 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431654 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.637095 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.116 0.000 0.000 367.116 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.116 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.116000000 partial forces ------- FeSe.scf0 -------- --------- :ITE358:358. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31465E+00 :EFG001: EFG = 0.48025 *10**21 V / m**2 V20 TOT/SRF= 0.41591 -0.05023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24013 0.00000 0.00000 -0.24013 0.00000 0.00000 0.00000 -0.24013 0.00000 0.00000 -0.24013 0.00000 0.00000 0.00000 0.48025 0.00000 0.00000 0.48025 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.44076 *10**21 V / m**2 V20 TOT/SRF= -3.84581 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22038 0.00000 0.00000 2.22038 0.00000 0.00000 0.00000 2.22038 0.00000 0.00000 2.22038 0.00000 0.00000 0.00000 -4.44076 0.00000 0.00000 -4.44076 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.625 0.000 0.000 1790.625 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490749E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490749E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460554E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460554E-03 :DEN : DENSITY INTEGRALS = -6223.862544 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65671 0.65100 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42503 -0.65671 -0.76832 v5,v5c,v5x 0.17186 0.65100 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695293 -3.5695293 -3.5610552 -3.5610552 -3.5576871 :EIG00006: -3.5558062 -3.1244035 -3.1243430 -3.1238944 -3.1238735 :EIG00011: -3.1233938 -3.1233938 -3.1233463 -3.1233463 -3.1226567 :EIG00016: -3.1226135 -0.6613355 -0.5701311 -0.0390596 0.0790180 :EIG00021: 0.0954206 0.0954206 0.1522534 0.1592701 0.1592701 :EIG00026: 0.2852223 0.2877180 0.3303771 0.3454403 0.3454403 :EIG00031: 0.3794084 0.4271705 0.5277669 0.5277669 0.5880366 :EIG00036: 0.7363682 0.7982979 0.8923086 0.8923086 0.9149801 :EIG00041: 1.2863380 1.3448119 1.3572801 1.3694855 1.3755193 :EIG00046: 1.3796064 1.3796064 1.4297762 1.4671862 1.4671862 :EIG00051: 1.5864183 1.5864183 1.6773990 1.7094175 1.8899940 :EIG00056: 1.9657345 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082582 0.146869 2.00000000 :BAN00023: 23 0.101063 0.159539 2.00000000 :BAN00024: 24 0.121823 0.179471 2.00000000 :BAN00025: 25 0.157463 0.241643 2.00000000 :BAN00026: 26 0.202813 0.289057 2.00000000 :BAN00027: 27 0.223741 0.300836 2.00000000 :BAN00028: 28 0.225929 0.330377 1.99943290 :BAN00029: 29 0.269857 0.359304 1.92612500 :BAN00030: 30 0.269857 0.359304 1.85910362 :BAN00031: 31 0.307230 0.454314 0.11870742 :BAN00032: 32 0.307495 0.455522 0.09663106 :BAN00033: 33 0.393759 0.527767 0.00000000 :BAN00034: 34 0.393759 0.527767 0.00000000 :BAN00035: 35 0.588037 0.851742 0.00000000 :BAN00036: 36 0.695154 0.862240 0.00000000 :BAN00037: 37 0.771422 0.970808 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83016 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049214 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1831 0.0345 2.1280 4.3100 0.0000 1.3824 1.2372 1.2392 2.3243 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1032 6.1269 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.638194 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643650 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0436 0.0108 0.7442 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0779 2.1692 0.0995 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.457063 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171141862 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5623925034 = 26.1936539137 sum_i Sigma_oo(i)*n(i)/2= 81.9768489362 *n/2= 82.0776969605 :EORB -0.663737571066 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460367804 Ry :2S 001: 2S -59.384960350 Ry :2PP001: 2P* -51.087097424 Ry :2P 001: 2P -50.169681486 Ry :3S 001: 3S -6.055818386 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.509 0.000 0.000 -1423.509 :1S 002: 1S -918.028448693 Ry :2S 002: 2S -117.294120456 Ry :2PP002: 2P* -105.141718867 Ry :2P 002: 2P -102.072336926 Ry :3S 002: 3S -14.906844702 Ry :3PP002: 3P* -10.751542351 Ry :3P 002: 3P -10.319981249 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800985 0.000000 14883.075695 14888.876680 :RTO002: 2 54.278838 0.000000 39112.309658 39166.588496 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142285 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482812 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432531 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170675 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483008 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431654 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000636 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000793 :DIS : CHARGE DISTANCE ( 0.0000793 for atom 2 spin 1) 0.0000715 :BIG check (qbig,qrms,qtot) 0.264D-04 0.508D-04 0.715D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77564 DISTAN 0.404D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.271D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.269D+01 :INFO : Block 2 0.626D+00 :INFO : Block 3 0.179D+01 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 335 :INFO : Reduction 1.0025 Expected 0.0105 Next 0.0098 All 0.9987 :INFO : Bounds 0.527D-01 0.200D+00 0.102D+02 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 4.312 RED 1.003 PRED 0.011 NEXT 0.010 :INFO : DMIXM and Projections 0.527D-01 0.982D-02 :DIRP : |BROYD|= 0.810D-05 |PRATT|= 0.463D-04 ANGLE= 70.8 DEGREES :DIRB : |BROYD|= 0.141D-04 |PRATT|= 0.275D-03 ANGLE= 119.6 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170670 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483010 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431655 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.637097 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.116 0.000 0.000 367.116 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.116 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.116000000 partial forces ------- FeSe.scf0 -------- --------- :ITE359:359. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31465E+00 :EFG001: EFG = 0.48004 *10**21 V / m**2 V20 TOT/SRF= 0.41573 -0.05023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24002 0.00000 0.00000 -0.24002 0.00000 0.00000 0.00000 -0.24002 0.00000 0.00000 -0.24002 0.00000 0.00000 0.00000 0.48004 0.00000 0.00000 0.48004 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.44083 *10**21 V / m**2 V20 TOT/SRF= -3.84587 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22041 0.00000 0.00000 2.22041 0.00000 0.00000 0.00000 2.22041 0.00000 0.00000 2.22041 0.00000 0.00000 0.00000 -4.44083 0.00000 0.00000 -4.44083 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.623 0.000 0.000 1790.623 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490700E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490700E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460574E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460574E-03 :DEN : DENSITY INTEGRALS = -6223.862536 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65671 0.65100 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42503 -0.65671 -0.76832 v5,v5c,v5x 0.17186 0.65100 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695295 -3.5695295 -3.5610554 -3.5610554 -3.5576870 :EIG00006: -3.5558061 -3.1244035 -3.1243430 -3.1238944 -3.1238735 :EIG00011: -3.1233939 -3.1233939 -3.1233463 -3.1233463 -3.1226568 :EIG00016: -3.1226135 -0.6613355 -0.5701310 -0.0390595 0.0790179 :EIG00021: 0.0954206 0.0954206 0.1522533 0.1592701 0.1592701 :EIG00026: 0.2852224 0.2877180 0.3303769 0.3454403 0.3454403 :EIG00031: 0.3794082 0.4271705 0.5277669 0.5277669 0.5880366 :EIG00036: 0.7363681 0.7982980 0.8923086 0.8923086 0.9149801 :EIG00041: 1.2863380 1.3448120 1.3572802 1.3694855 1.3755194 :EIG00046: 1.3796064 1.3796064 1.4297763 1.4671863 1.4671863 :EIG00051: 1.5864184 1.5864184 1.6773990 1.7094175 1.8899940 :EIG00056: 1.9657345 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082582 0.146869 2.00000000 :BAN00023: 23 0.101063 0.159539 2.00000000 :BAN00024: 24 0.121823 0.179471 2.00000000 :BAN00025: 25 0.157463 0.241643 2.00000000 :BAN00026: 26 0.202813 0.289057 2.00000000 :BAN00027: 27 0.223741 0.300836 2.00000000 :BAN00028: 28 0.225929 0.330377 1.99943349 :BAN00029: 29 0.269857 0.359304 1.92612473 :BAN00030: 30 0.269857 0.359304 1.85910352 :BAN00031: 31 0.307230 0.454314 0.11870725 :BAN00032: 32 0.307495 0.455522 0.09663102 :BAN00033: 33 0.393759 0.527767 0.00000000 :BAN00034: 34 0.393759 0.527767 0.00000000 :BAN00035: 35 0.588037 0.851742 0.00000000 :BAN00036: 36 0.695154 0.862240 0.00000000 :BAN00037: 37 0.771422 0.970808 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83016 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049215 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1831 0.0345 2.1280 4.3100 0.0000 1.3824 1.2372 1.2392 2.3243 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1032 6.1269 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.638284 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643650 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0436 0.0108 0.7442 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0779 2.1692 0.0995 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.457092 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171143003 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5623925034 = 26.1936539137 sum_i Sigma_oo(i)*n(i)/2= 81.9768489362 *n/2= 82.0776969605 :EORB -0.663737571066 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460367685 Ry :2S 001: 2S -59.384960355 Ry :2PP001: 2P* -51.087097412 Ry :2P 001: 2P -50.169681475 Ry :3S 001: 3S -6.055818460 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.506 0.000 0.000 -1423.506 :1S 002: 1S -918.028449186 Ry :2S 002: 2S -117.294120775 Ry :2PP002: 2P* -105.141719216 Ry :2P 002: 2P -102.072337271 Ry :3S 002: 3S -14.906844728 Ry :3PP002: 3P* -10.751542378 Ry :3P 002: 3P -10.319981271 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800985 0.000000 14883.075675 14888.876660 :RTO002: 2 54.278838 0.000000 39112.309651 39166.588489 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142280 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482818 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432528 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170670 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483010 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431655 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000643 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000790 :DIS : CHARGE DISTANCE ( 0.0000790 for atom 2 spin 1) 0.0000717 :BIG check (qbig,qrms,qtot) 0.263D-04 0.509D-04 0.717D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77565 DISTAN 0.403D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.271D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.307D+01 :INFO : Block 2 0.619D+00 :INFO : Block 3 0.187D+01 :INFO : Dynamic rescale 0.498D+01 :INFO : Number of Memory Steps 8 Skipping 336 :INFO : Reduction 0.9993 Expected 0.0098 Next 0.6874 All 1.0016 :INFO : Bounds 0.526D-01 0.200D+00 0.145D+00 0.526D-01 :DIRM : MEMORY 8/8 RESCALE 4.979 RED 0.999 PRED 0.010 NEXT 0.687 :INFO : DMIXM and Projections 0.526D-01 0.687D+00 :DIRP : |BROYD|= 0.144D-02 |PRATT|= 0.532D-04 ANGLE= 106.6 DEGREES :DIRB : |BROYD|= 0.250D-02 |PRATT|= 0.276D-03 ANGLE= 50.8 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169574 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483263 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431950 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.637097 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.117 0.000 0.000 367.117 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.117 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.117000000 partial forces ------- FeSe.scf0 -------- --------- :ITE360:360. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31463E+00 :EFG001: EFG = 0.52809 *10**21 V / m**2 V20 TOT/SRF= 0.45734 -0.05023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26405 0.00000 0.00000 -0.26405 0.00000 0.00000 0.00000 -0.26405 0.00000 0.00000 -0.26405 0.00000 0.00000 0.00000 0.52809 0.00000 0.00000 0.52809 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 Se VCOUL-ZERO = 0.12968E+00 :EFG002: EFG = -4.43394 *10**21 V / m**2 V20 TOT/SRF= -3.83991 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21697 0.00000 0.00000 2.21697 0.00000 0.00000 0.00000 2.21697 0.00000 0.00000 2.21697 0.00000 0.00000 0.00000 -4.43394 0.00000 0.00000 -4.43394 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.417 0.000 0.000 1791.417 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5494400E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5494400E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459366E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459366E-03 :DEN : DENSITY INTEGRALS = -6223.865399 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65666 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42496 -0.65666 -0.76830 v5,v5c,v5x 0.17183 0.65097 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07539 0.75321 -0.67781 v5,v5c,v5x 0.07539 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694671 -3.5694671 -3.5609927 -3.5609927 -3.5577415 :EIG00006: -3.5558606 -3.1243778 -3.1243174 -3.1238688 -3.1238479 :EIG00011: -3.1233676 -3.1233676 -3.1233200 -3.1233200 -3.1226301 :EIG00016: -3.1225868 -0.6613388 -0.5701337 -0.0390651 0.0790483 :EIG00021: 0.0954147 0.0954147 0.1523106 0.1592659 0.1592659 :EIG00026: 0.2851974 0.2876954 0.3304448 0.3454356 0.3454356 :EIG00031: 0.3794791 0.4271740 0.5277622 0.5277622 0.5880328 :EIG00036: 0.7363880 0.7982789 0.8923128 0.8923128 0.9149638 :EIG00041: 1.2863329 1.3447972 1.3572684 1.3694834 1.3755135 :EIG00046: 1.3796024 1.3796024 1.4297672 1.4671775 1.4671775 :EIG00051: 1.5864119 1.5864119 1.6773994 1.7094117 1.8899954 :EIG00056: 1.9657424 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082576 0.146877 2.00000000 :BAN00023: 23 0.101086 0.159594 2.00000000 :BAN00024: 24 0.121830 0.179468 2.00000000 :BAN00025: 25 0.157460 0.241680 2.00000000 :BAN00026: 26 0.202819 0.289032 2.00000000 :BAN00027: 27 0.223770 0.300817 2.00000000 :BAN00028: 28 0.225925 0.330445 1.99917537 :BAN00029: 29 0.269854 0.359300 1.92623319 :BAN00030: 30 0.269854 0.359300 1.85917912 :BAN00031: 31 0.307225 0.454322 0.11876923 :BAN00032: 32 0.307490 0.455529 0.09664309 :BAN00033: 33 0.393775 0.527762 0.00000000 :BAN00034: 34 0.393775 0.527762 0.00000000 :BAN00035: 35 0.588033 0.851737 0.00000000 :BAN00036: 36 0.695149 0.862240 0.00000000 :BAN00037: 37 0.771424 0.970815 0.00000000 Energy to separate low and high energystates: -0.08907 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83019 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049114 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1830 0.0345 2.1280 4.3100 0.0000 1.3826 1.2368 1.2390 2.3246 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1032 6.1268 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.603705 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643679 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0437 0.0108 0.7442 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0780 2.1692 0.0995 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.457633 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170171418 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5623925034 = 26.1936539137 sum_i Sigma_oo(i)*n(i)/2= 81.9768489362 *n/2= 82.0776969605 :EORB -0.663737571066 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460371406 Ry :2S 001: 2S -59.384951777 Ry :2PP001: 2P* -51.087091021 Ry :2P 001: 2P -50.169674899 Ry :3S 001: 3S -6.055793714 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.100 0.000 0.000 -1424.100 :1S 002: 1S -918.028377241 Ry :2S 002: 2S -117.294060048 Ry :2PP002: 2P* -105.141656124 Ry :2P 002: 2P -102.072274500 Ry :3S 002: 3S -14.906817306 Ry :3PP002: 3P* -10.751515093 Ry :3P 002: 3P -10.319954657 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800971 0.000000 14883.077409 14888.878380 :RTO002: 2 54.278472 0.000000 39112.310493 39166.588965 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143714 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481810 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432818 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169574 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483263 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431950 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001393 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001199 :DIS : CHARGE DISTANCE ( 0.0001393 for atom 1 spin 1) 0.0001296 :BIG check (qbig,qrms,qtot) 0.464D-04 0.919D-04 0.130D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77511 DISTAN 0.759D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.177D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.284D+01 :INFO : Block 2 0.629D+00 :INFO : Block 3 0.170D+01 :INFO : Dynamic rescale 0.455D+01 :INFO : Number of Memory Steps 8 Skipping 337 :INFO : Reduction 1.4100 Expected 0.6874 Next 0.9718 All 0.7234 :INFO : Bounds 0.727D-01 0.200D+00 0.103D+00 0.727D-01 :DIRM : MEMORY 8/8 RESCALE 4.550 RED 1.410 PRED 0.687 NEXT 0.972 :INFO : DMIXM and Projections 0.727D-01 0.972D+00 :DIRP : |BROYD|= 0.248D-03 |PRATT|= 0.127D-03 ANGLE= 20.9 DEGREES :DIRB : |BROYD|= 0.355D-03 |PRATT|= 0.275D-03 ANGLE= 44.1 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169912 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483077 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431967 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.637075 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.317 0.000 0.000 367.317 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.317 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.317000000 partial forces ------- FeSe.scf0 -------- --------- :ITE361:361. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31463E+00 :EFG001: EFG = 0.52567 *10**21 V / m**2 V20 TOT/SRF= 0.45525 -0.05021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26284 0.00000 0.00000 -0.26284 0.00000 0.00000 0.00000 -0.26284 0.00000 0.00000 -0.26284 0.00000 0.00000 0.00000 0.52567 0.00000 0.00000 0.52567 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.43285 *10**21 V / m**2 V20 TOT/SRF= -3.83896 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21642 0.00000 0.00000 2.21642 0.00000 0.00000 0.00000 2.21642 0.00000 0.00000 2.21642 0.00000 0.00000 0.00000 -4.43285 0.00000 0.00000 -4.43285 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.376 0.000 0.000 1791.376 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5494244E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5494244E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459518E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459518E-03 :DEN : DENSITY INTEGRALS = -6223.864566 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65666 0.65098 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42497 -0.65666 -0.76831 v5,v5c,v5x 0.17184 0.65098 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67782 v5,v5c,v5x 0.07540 0.75321 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694788 -3.5694788 -3.5610045 -3.5610045 -3.5577597 :EIG00006: -3.5558789 -3.1243796 -3.1243192 -3.1238705 -3.1238496 :EIG00011: -3.1233699 -3.1233699 -3.1233223 -3.1233223 -3.1226326 :EIG00016: -3.1225894 -0.6613374 -0.5701322 -0.0390644 0.0790452 :EIG00021: 0.0954083 0.0954083 0.1523032 0.1592638 0.1592638 :EIG00026: 0.2851834 0.2876842 0.3304352 0.3454255 0.3454255 :EIG00031: 0.3794696 0.4271748 0.5277574 0.5277574 0.5880330 :EIG00036: 0.7363843 0.7982758 0.8923142 0.8923142 0.9149611 :EIG00041: 1.2863331 1.3447986 1.3572704 1.3694845 1.3755147 :EIG00046: 1.3796018 1.3796018 1.4297684 1.4671790 1.4671790 :EIG00051: 1.5864135 1.5864135 1.6773978 1.7094097 1.8899951 :EIG00056: 1.9657423 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082570 0.146876 2.00000000 :BAN00023: 23 0.101084 0.159586 2.00000000 :BAN00024: 24 0.121825 0.179464 2.00000000 :BAN00025: 25 0.157458 0.241671 2.00000000 :BAN00026: 26 0.202809 0.289018 2.00000000 :BAN00027: 27 0.223763 0.300808 2.00000000 :BAN00028: 28 0.225916 0.330435 1.99917720 :BAN00029: 29 0.269842 0.359290 1.92623186 :BAN00030: 30 0.269842 0.359290 1.85918988 :BAN00031: 31 0.307211 0.454317 0.11876518 :BAN00032: 32 0.307476 0.455524 0.09663588 :BAN00033: 33 0.393764 0.527757 0.00000000 :BAN00034: 34 0.393764 0.527757 0.00000000 :BAN00035: 35 0.588033 0.851736 0.00000000 :BAN00036: 36 0.695146 0.862240 0.00000000 :BAN00037: 37 0.771424 0.970813 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83018 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049182 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1830 0.0345 2.1280 4.3101 0.0000 1.3844 1.2358 1.2378 2.3250 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3908 0.1032 6.1269 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.487627 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643545 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0437 0.0108 0.7443 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0780 2.1690 0.0995 0.0618 0.2132 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.486751 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170911253 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5746933927 = 26.1957479192 sum_i Sigma_oo(i)*n(i)/2= 81.9902882909 *n/2= 82.0573091529 :EORB -0.658932420824 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460380361 Ry :2S 001: 2S -59.384964006 Ry :2PP001: 2P* -51.087102732 Ry :2P 001: 2P -50.169686655 Ry :3S 001: 3S -6.055808086 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.050 0.000 0.000 -1424.050 :1S 002: 1S -918.028386978 Ry :2S 002: 2S -117.294068836 Ry :2PP002: 2P* -105.141665214 Ry :2P 002: 2P -102.072283549 Ry :3S 002: 3S -14.906819663 Ry :3PP002: 3P* -10.751517410 Ry :3P 002: 3P -10.319956834 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801093 0.000000 14883.077210 14888.878302 :RTO002: 2 54.278960 0.000000 39112.310449 39166.589408 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145037 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482485 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431482 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169912 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483077 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431967 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003062 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000695 :DIS : CHARGE DISTANCE ( 0.0003062 for atom 1 spin 1) 0.0001879 :BIG check (qbig,qrms,qtot) 0.102D-03 0.157D-03 0.188D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77520 DISTAN 0.864D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.348D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.278D+01 :INFO : Block 2 0.630D+00 :INFO : Block 3 0.168D+01 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 8 Skipping 338 :INFO : Reduction 1.6084 Expected 0.9718 Next 0.4704 All 1.8309 :INFO : Bounds 0.397D-01 0.200D+00 0.213D+00 0.397D-01 :DIRM : MEMORY 8/8 RESCALE 4.431 RED 1.608 PRED 0.972 NEXT 0.470 :INFO : DMIXM and Projections 0.397D-01 0.470D+00 :DIRP : |BROYD|= 0.689D-03 |PRATT|= 0.768D-04 ANGLE= 35.1 DEGREES :DIRB : |BROYD|= 0.138D-02 |PRATT|= 0.274D-03 ANGLE= 44.8 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170351 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483031 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431793 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.632679 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.326 0.000 0.000 367.326 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.326 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.326000000 partial forces ------- FeSe.scf0 -------- --------- :ITE362:362. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31464E+00 :EFG001: EFG = 0.49758 *10**21 V / m**2 V20 TOT/SRF= 0.43092 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24879 0.00000 0.00000 -0.24879 0.00000 0.00000 0.00000 -0.24879 0.00000 0.00000 -0.24879 0.00000 0.00000 0.00000 0.49758 0.00000 0.00000 0.49758 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.43804 *10**21 V / m**2 V20 TOT/SRF= -3.84345 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21902 0.00000 0.00000 2.21902 0.00000 0.00000 0.00000 2.21902 0.00000 0.00000 2.21902 0.00000 0.00000 0.00000 -4.43804 0.00000 0.00000 -4.43804 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.906 0.000 0.000 1790.906 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491893E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491893E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460186E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460186E-03 :DEN : DENSITY INTEGRALS = -6223.863126 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65669 0.65099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42501 -0.65669 -0.76832 v5,v5c,v5x 0.17185 0.65099 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695130 -3.5695130 -3.5610388 -3.5610388 -3.5577198 :EIG00006: -3.5558389 -3.1243934 -3.1243330 -3.1238843 -3.1238634 :EIG00011: -3.1233837 -3.1233837 -3.1233361 -3.1233361 -3.1226465 :EIG00016: -3.1226033 -0.6613355 -0.5701307 -0.0390614 0.0790276 :EIG00021: 0.0954146 0.0954146 0.1522708 0.1592675 0.1592675 :EIG00026: 0.2852042 0.2877024 0.3303968 0.3454320 0.3454320 :EIG00031: 0.3794296 0.4271723 0.5277621 0.5277621 0.5880354 :EIG00036: 0.7363734 0.7982887 0.8923110 0.8923110 0.9149724 :EIG00041: 1.2863360 1.3448071 1.3572767 1.3694852 1.3755174 :EIG00046: 1.3796046 1.3796046 1.4297737 1.4671837 1.4671837 :EIG00051: 1.5864167 1.5864167 1.6773983 1.7094139 1.8899946 :EIG00056: 1.9657372 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082576 0.146872 2.00000000 :BAN00023: 23 0.101070 0.159556 2.00000000 :BAN00024: 24 0.121823 0.179468 2.00000000 :BAN00025: 25 0.157461 0.241652 2.00000000 :BAN00026: 26 0.202809 0.289039 2.00000000 :BAN00027: 27 0.223748 0.300823 2.00000000 :BAN00028: 28 0.225921 0.330397 1.99934021 :BAN00029: 29 0.269848 0.359296 1.92616495 :BAN00030: 30 0.269848 0.359296 1.85913718 :BAN00031: 31 0.307219 0.454314 0.11872739 :BAN00032: 32 0.307485 0.455522 0.09663027 :BAN00033: 33 0.393758 0.527762 0.00000000 :BAN00034: 34 0.393758 0.527762 0.00000000 :BAN00035: 35 0.588035 0.851740 0.00000000 :BAN00036: 36 0.695150 0.862240 0.00000000 :BAN00037: 37 0.771423 0.970810 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83017 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049217 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1830 0.0345 2.1280 4.3101 0.0000 1.3843 1.2360 1.2380 2.3248 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3908 0.1032 6.1269 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.509562 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643540 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0437 0.0108 0.7443 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0780 2.1690 0.0995 0.0618 0.2132 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.486557 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171350437 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5746933927 = 26.1957479192 sum_i Sigma_oo(i)*n(i)/2= 81.9902882909 *n/2= 82.0573091529 :EORB -0.658932420824 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460378985 Ry :2S 001: 2S -59.384968125 Ry :2PP001: 2P* -51.087105870 Ry :2P 001: 2P -50.169689874 Ry :3S 001: 3S -6.055818314 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.708 0.000 0.000 -1423.708 :1S 002: 1S -918.028426249 Ry :2S 002: 2S -117.294101127 Ry :2PP002: 2P* -105.141698895 Ry :2P 002: 2P -102.072317041 Ry :3S 002: 3S -14.906834163 Ry :3PP002: 3P* -10.751531856 Ry :3P 002: 3P -10.319970934 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801084 0.000000 14883.076259 14888.877343 :RTO002: 2 54.279159 0.000000 39112.309941 39166.589100 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144460 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482833 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431422 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170351 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483031 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431793 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002289 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000379 :DIS : CHARGE DISTANCE ( 0.0002289 for atom 1 spin 1) 0.0001334 :BIG check (qbig,qrms,qtot) 0.763D-04 0.116D-03 0.133D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77548 DISTAN 0.624D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.263D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.271D+01 :INFO : Block 2 0.630D+00 :INFO : Block 3 0.170D+01 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 339 :INFO : Reduction 0.7389 Expected 0.4704 Next 0.6226 All 0.7532 :INFO : Bounds 0.527D-01 0.200D+00 0.161D+00 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 4.327 RED 0.739 PRED 0.470 NEXT 0.623 :INFO : DMIXM and Projections 0.527D-01 0.623D+00 :DIRP : |BROYD|= 0.752D-04 |PRATT|= 0.718D-04 ANGLE= 149.9 DEGREES :DIRB : |BROYD|= 0.204D-03 |PRATT|= 0.273D-03 ANGLE= 130.9 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170468 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482963 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431803 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.632686 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.198 0.000 0.000 367.198 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.198 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.198000000 partial forces ------- FeSe.scf0 -------- --------- :ITE363:363. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31464E+00 :EFG001: EFG = 0.50121 *10**21 V / m**2 V20 TOT/SRF= 0.43406 -0.05021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25060 0.00000 0.00000 -0.25060 0.00000 0.00000 0.00000 -0.25060 0.00000 0.00000 -0.25060 0.00000 0.00000 0.00000 0.50121 0.00000 0.00000 0.50121 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.43641 *10**21 V / m**2 V20 TOT/SRF= -3.84205 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21821 0.00000 0.00000 2.21821 0.00000 0.00000 0.00000 2.21821 0.00000 0.00000 2.21821 0.00000 0.00000 0.00000 -4.43641 0.00000 0.00000 -4.43641 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.959 0.000 0.000 1790.959 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492418E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492418E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460081E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460081E-03 :DEN : DENSITY INTEGRALS = -6223.863162 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65669 0.65099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42500 -0.65669 -0.76832 v5,v5c,v5x 0.17185 0.65099 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695095 -3.5695095 -3.5610353 -3.5610353 -3.5577297 :EIG00006: -3.5558488 -3.1243932 -3.1243328 -3.1238841 -3.1238632 :EIG00011: -3.1233838 -3.1233838 -3.1233362 -3.1233362 -3.1226467 :EIG00016: -3.1226035 -0.6613359 -0.5701312 -0.0390616 0.0790301 :EIG00021: 0.0954121 0.0954121 0.1522749 0.1592662 0.1592662 :EIG00026: 0.2851979 0.2876971 0.3304015 0.3454291 0.3454291 :EIG00031: 0.3794345 0.4271727 0.5277602 0.5277602 0.5880350 :EIG00036: 0.7363745 0.7982860 0.8923121 0.8923121 0.9149699 :EIG00041: 1.2863356 1.3448060 1.3572761 1.3694854 1.3755176 :EIG00046: 1.3796042 1.3796042 1.4297730 1.4671832 1.4671832 :EIG00051: 1.5864165 1.5864165 1.6773975 1.7094129 1.8899943 :EIG00056: 1.9657384 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082574 0.146872 2.00000000 :BAN00023: 23 0.101072 0.159559 2.00000000 :BAN00024: 24 0.121822 0.179467 2.00000000 :BAN00025: 25 0.157460 0.241653 2.00000000 :BAN00026: 26 0.202807 0.289032 2.00000000 :BAN00027: 27 0.223750 0.300818 2.00000000 :BAN00028: 28 0.225919 0.330401 1.99931619 :BAN00029: 29 0.269845 0.359294 1.92617742 :BAN00030: 30 0.269845 0.359294 1.85915026 :BAN00031: 31 0.307215 0.454313 0.11873506 :BAN00032: 32 0.307481 0.455521 0.09663136 :BAN00033: 33 0.393757 0.527760 0.00000000 :BAN00034: 34 0.393757 0.527760 0.00000000 :BAN00035: 35 0.588035 0.851739 0.00000000 :BAN00036: 36 0.695149 0.862240 0.00000000 :BAN00037: 37 0.771423 0.970810 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83017 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049223 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1830 0.0345 2.1280 4.3101 0.0000 1.3843 1.2360 1.2379 2.3248 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3908 0.1032 6.1269 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.505614 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643536 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7443 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0780 2.1690 0.0995 0.0618 0.2132 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.486547 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171383099 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5746933927 = 26.1957479192 sum_i Sigma_oo(i)*n(i)/2= 81.9902882909 *n/2= 82.0573091529 :EORB -0.658932420824 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460376985 Ry :2S 001: 2S -59.384966896 Ry :2PP001: 2P* -51.087104515 Ry :2P 001: 2P -50.169688531 Ry :3S 001: 3S -6.055819179 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.746 0.000 0.000 -1423.746 :1S 002: 1S -918.028423069 Ry :2S 002: 2S -117.294099499 Ry :2PP002: 2P* -105.141697021 Ry :2P 002: 2P -102.072315201 Ry :3S 002: 3S -14.906834176 Ry :3PP002: 3P* -10.751531852 Ry :3P 002: 3P -10.319970948 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801091 0.000000 14883.076358 14888.877449 :RTO002: 2 54.279154 0.000000 39112.310024 39166.589178 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144386 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482902 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431390 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170468 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482963 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431803 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002328 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000426 :DIS : CHARGE DISTANCE ( 0.0002328 for atom 1 spin 1) 0.0001377 :BIG check (qbig,qrms,qtot) 0.776D-04 0.118D-03 0.138D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77547 DISTAN 0.657D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.275D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.265D+01 :INFO : Block 2 0.630D+00 :INFO : Block 3 0.172D+01 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 340 :INFO : Reduction 1.0486 Expected 0.6226 Next 0.5167 All 1.0448 :INFO : Bounds 0.504D-01 0.200D+00 0.194D+00 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 4.225 RED 1.049 PRED 0.623 NEXT 0.517 :INFO : DMIXM and Projections 0.504D-01 0.517D+00 :DIRP : |BROYD|= 0.411D-03 |PRATT|= 0.707D-04 ANGLE= 116.3 DEGREES :DIRB : |BROYD|= 0.102D-02 |PRATT|= 0.273D-03 ANGLE= 99.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6171786 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482470 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431637 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.632688 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.213 0.000 0.000 367.213 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.213 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.213000000 partial forces ------- FeSe.scf0 -------- --------- :ITE364:364. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31465E+00 :EFG001: EFG = 0.50882 *10**21 V / m**2 V20 TOT/SRF= 0.44065 -0.05012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25441 0.00000 0.00000 -0.25441 0.00000 0.00000 0.00000 -0.25441 0.00000 0.00000 -0.25441 0.00000 0.00000 0.00000 0.50882 0.00000 0.00000 0.50882 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.42681 *10**21 V / m**2 V20 TOT/SRF= -3.83373 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21340 0.00000 0.00000 2.21340 0.00000 0.00000 0.00000 2.21340 0.00000 0.00000 2.21340 0.00000 0.00000 0.00000 -4.42681 0.00000 0.00000 -4.42681 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.893 0.000 0.000 1790.893 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5495622E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5495622E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459292E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459292E-03 :DEN : DENSITY INTEGRALS = -6223.863030 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65666 0.65099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42498 -0.65666 -0.76832 v5,v5c,v5x 0.17185 0.65099 -0.47914 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07542 0.75325 -0.67783 v5,v5c,v5x 0.07542 0.75325 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694952 -3.5694952 -3.5610210 -3.5610210 -3.5577586 :EIG00006: -3.5558778 -3.1244070 -3.1243466 -3.1238975 -3.1238766 :EIG00011: -3.1233993 -3.1233993 -3.1233517 -3.1233517 -3.1226631 :EIG00016: -3.1226198 -0.6613399 -0.5701368 -0.0390600 0.0790410 :EIG00021: 0.0954043 0.0954043 0.1522935 0.1592609 0.1592609 :EIG00026: 0.2851790 0.2876804 0.3304194 0.3454218 0.3454218 :EIG00031: 0.3794545 0.4271714 0.5277523 0.5277523 0.5880332 :EIG00036: 0.7363791 0.7982792 0.8923188 0.8923188 0.9149607 :EIG00041: 1.2863334 1.3448028 1.3572748 1.3694862 1.3755208 :EIG00046: 1.3796073 1.3796073 1.4297714 1.4671806 1.4671806 :EIG00051: 1.5864145 1.5864145 1.6773908 1.7094101 1.8899902 :EIG00056: 1.9657463 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082567 0.146870 2.00000000 :BAN00023: 23 0.101079 0.159577 2.00000000 :BAN00024: 24 0.121820 0.179461 2.00000000 :BAN00025: 25 0.157455 0.241663 2.00000000 :BAN00026: 26 0.202805 0.289013 2.00000000 :BAN00027: 27 0.223759 0.300803 2.00000000 :BAN00028: 28 0.225915 0.330419 1.99922507 :BAN00029: 29 0.269838 0.359287 1.92621306 :BAN00030: 30 0.269838 0.359287 1.85917424 :BAN00031: 31 0.307205 0.454310 0.11875607 :BAN00032: 32 0.307471 0.455518 0.09663156 :BAN00033: 33 0.393757 0.527752 0.00000000 :BAN00034: 34 0.393757 0.527752 0.00000000 :BAN00035: 35 0.588033 0.851737 0.00000000 :BAN00036: 36 0.695145 0.862240 0.00000000 :BAN00037: 37 0.771425 0.970811 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83017 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049218 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1830 0.0345 2.1280 4.3101 0.0000 1.3844 1.2359 1.2378 2.3250 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3908 0.1032 6.1269 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.493225 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643556 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0437 0.0108 0.7443 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0780 2.1690 0.0995 0.0618 0.2132 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.486869 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171731333 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5746933927 = 26.1957479192 sum_i Sigma_oo(i)*n(i)/2= 81.9902882909 *n/2= 82.0573091529 :EORB -0.658932420824 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460341176 Ry :2S 001: 2S -59.384941640 Ry :2PP001: 2P* -51.087077453 Ry :2P 001: 2P -50.169661633 Ry :3S 001: 3S -6.055818948 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.750 0.000 0.000 -1423.750 :1S 002: 1S -918.028421098 Ry :2S 002: 2S -117.294107973 Ry :2PP002: 2P* -105.141703939 Ry :2P 002: 2P -102.072322335 Ry :3S 002: 3S -14.906849579 Ry :3PP002: 3P* -10.751547058 Ry :3P 002: 3P -10.319986149 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801064 0.000000 14883.076678 14888.877742 :RTO002: 2 54.279334 0.000000 39112.310339 39166.589673 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144115 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482846 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431583 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6171786 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482470 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431637 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002584 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000295 :DIS : CHARGE DISTANCE ( 0.0002584 for atom 1 spin 1) 0.0001439 :BIG check (qbig,qrms,qtot) 0.861D-04 0.130D-03 0.144D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77556 DISTAN 0.782D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.308D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.258D+01 :INFO : Block 2 0.630D+00 :INFO : Block 3 0.175D+01 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 341 :INFO : Reduction 1.1559 Expected 0.5167 Next 0.4532 All 1.1239 :INFO : Bounds 0.449D-01 0.200D+00 0.221D+00 0.449D-01 :DIRM : MEMORY 8/8 RESCALE 4.114 RED 1.156 PRED 0.517 NEXT 0.453 :INFO : DMIXM and Projections 0.449D-01 0.453D+00 :DIRP : |BROYD|= 0.188D-03 |PRATT|= 0.730D-04 ANGLE= 113.0 DEGREES :DIRB : |BROYD|= 0.471D-03 |PRATT|= 0.272D-03 ANGLE= 87.2 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6172407 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482269 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431528 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.632690 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.143 0.000 0.000 367.143 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.143 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.143000000 partial forces ------- FeSe.scf0 -------- --------- :ITE365:365. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31465E+00 :EFG001: EFG = 0.50825 *10**21 V / m**2 V20 TOT/SRF= 0.44016 -0.05008 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25413 0.00000 0.00000 -0.25413 0.00000 0.00000 0.00000 -0.25413 0.00000 0.00000 -0.25413 0.00000 0.00000 0.00000 0.50825 0.00000 0.00000 0.50825 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.42305 *10**21 V / m**2 V20 TOT/SRF= -3.83048 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21153 0.00000 0.00000 2.21153 0.00000 0.00000 0.00000 2.21153 0.00000 0.00000 2.21153 0.00000 0.00000 0.00000 -4.42305 0.00000 0.00000 -4.42305 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.787 0.000 0.000 1790.787 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5497009E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5497009E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458906E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458906E-03 :DEN : DENSITY INTEGRALS = -6223.863129 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65666 0.65099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42498 -0.65666 -0.76832 v5,v5c,v5x 0.17185 0.65099 -0.47914 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07542 0.75326 -0.67783 v5,v5c,v5x 0.07542 0.75326 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694905 -3.5694905 -3.5610164 -3.5610164 -3.5577593 :EIG00006: -3.5558784 -3.1244137 -3.1243533 -3.1239040 -3.1238831 :EIG00011: -3.1234069 -3.1234069 -3.1233593 -3.1233593 -3.1226711 :EIG00016: -3.1226278 -0.6613416 -0.5701393 -0.0390588 0.0790441 :EIG00021: 0.0954039 0.0954039 0.1522993 0.1592600 0.1592600 :EIG00026: 0.2851784 0.2876794 0.3304243 0.3454229 0.3454229 :EIG00031: 0.3794602 0.4271702 0.5277512 0.5277512 0.5880328 :EIG00036: 0.7363805 0.7982794 0.8923211 0.8923211 0.9149596 :EIG00041: 1.2863330 1.3448023 1.3572749 1.3694867 1.3755223 :EIG00046: 1.3796095 1.3796095 1.4297715 1.4671799 1.4671799 :EIG00051: 1.5864137 1.5864137 1.6773876 1.7094103 1.8899880 :EIG00056: 1.9657495 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082566 0.146870 2.00000000 :BAN00023: 23 0.101081 0.159582 2.00000000 :BAN00024: 24 0.121820 0.179460 2.00000000 :BAN00025: 25 0.157454 0.241667 2.00000000 :BAN00026: 26 0.202807 0.289013 2.00000000 :BAN00027: 27 0.223763 0.300801 2.00000000 :BAN00028: 28 0.225916 0.330424 1.99921113 :BAN00029: 29 0.269839 0.359288 1.92621934 :BAN00030: 30 0.269839 0.359288 1.85917376 :BAN00031: 31 0.307206 0.454311 0.11876188 :BAN00032: 32 0.307472 0.455518 0.09663389 :BAN00033: 33 0.393760 0.527751 0.00000000 :BAN00034: 34 0.393760 0.527751 0.00000000 :BAN00035: 35 0.588033 0.851737 0.00000000 :BAN00036: 36 0.695145 0.862240 0.00000000 :BAN00037: 37 0.771426 0.970812 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83017 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049198 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1830 0.0345 2.1280 4.3101 0.0000 1.3844 1.2358 1.2378 2.3250 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3908 0.1032 6.1269 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.491858 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643574 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0437 0.0108 0.7443 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7290 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: 0.1028 0.0780 2.1691 0.0995 0.0618 0.2132 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.487164 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171824508 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5746933927 = 26.1957479192 sum_i Sigma_oo(i)*n(i)/2= 81.9902882909 *n/2= 82.0573091529 :EORB -0.658932420824 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460320935 Ry :2S 001: 2S -59.384925898 Ry :2PP001: 2P* -51.087060890 Ry :2P 001: 2P -50.169645144 Ry :3S 001: 3S -6.055815850 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.710 0.000 0.000 -1423.710 :1S 002: 1S -918.028419578 Ry :2S 002: 2S -117.294111403 Ry :2PP002: 2P* -105.141706612 Ry :2P 002: 2P -102.072325115 Ry :3S 002: 3S -14.906857104 Ry :3PP002: 3P* -10.751554494 Ry :3P 002: 3P -10.319993600 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801040 0.000000 14883.076787 14888.877827 :RTO002: 2 54.279440 0.000000 39112.310394 39166.589834 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144136 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482647 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431770 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6172407 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482269 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431528 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002807 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000338 :DIS : CHARGE DISTANCE ( 0.0002807 for atom 1 spin 1) 0.0001573 :BIG check (qbig,qrms,qtot) 0.936D-04 0.141D-03 0.157D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77563 DISTAN 0.827D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.312D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.250D+01 :INFO : Block 2 0.630D+00 :INFO : Block 3 0.177D+01 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 342 :INFO : Reduction 1.0361 Expected 0.4532 Next 0.4325 All 1.0180 :INFO : Bounds 0.441D-01 0.200D+00 0.231D+00 0.441D-01 :DIRM : MEMORY 8/8 RESCALE 3.999 RED 1.036 PRED 0.453 NEXT 0.432 :INFO : DMIXM and Projections 0.441D-01 0.432D+00 :DIRP : |BROYD|= 0.662D-04 |PRATT|= 0.736D-04 ANGLE= 57.8 DEGREES :DIRB : |BROYD|= 0.153D-03 |PRATT|= 0.272D-03 ANGLE= 97.0 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6172317 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482329 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431513 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.632688 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.077 0.000 0.000 367.077 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.077 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.077000000 partial forces ------- FeSe.scf0 -------- --------- :ITE366:366. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31465E+00 :EFG001: EFG = 0.51012 *10**21 V / m**2 V20 TOT/SRF= 0.44178 -0.05008 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25506 0.00000 0.00000 -0.25506 0.00000 0.00000 0.00000 -0.25506 0.00000 0.00000 -0.25506 0.00000 0.00000 0.00000 0.51012 0.00000 0.00000 0.51012 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.42409 *10**21 V / m**2 V20 TOT/SRF= -3.83138 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21205 0.00000 0.00000 2.21205 0.00000 0.00000 0.00000 2.21205 0.00000 0.00000 2.21205 0.00000 0.00000 0.00000 -4.42409 0.00000 0.00000 -4.42409 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.781 0.000 0.000 1790.781 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5496475E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5496475E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459002E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459002E-03 :DEN : DENSITY INTEGRALS = -6223.862683 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65665 0.65099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42497 -0.65665 -0.76832 v5,v5c,v5x 0.17185 0.65099 -0.47914 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07542 0.75326 -0.67783 v5,v5c,v5x 0.07542 0.75326 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694893 -3.5694893 -3.5610151 -3.5610151 -3.5577651 :EIG00006: -3.5558843 -3.1244181 -3.1243576 -3.1239084 -3.1238875 :EIG00011: -3.1234108 -3.1234108 -3.1233633 -3.1233633 -3.1226749 :EIG00016: -3.1226316 -0.6613422 -0.5701400 -0.0390591 0.0790456 :EIG00021: 0.0954028 0.0954028 0.1523016 0.1592592 0.1592592 :EIG00026: 0.2851750 0.2876764 0.3304266 0.3454210 0.3454210 :EIG00031: 0.3794625 0.4271698 0.5277493 0.5277493 0.5880328 :EIG00036: 0.7363811 0.7982778 0.8923216 0.8923216 0.9149577 :EIG00041: 1.2863318 1.3448019 1.3572740 1.3694858 1.3755221 :EIG00046: 1.3796101 1.3796101 1.4297708 1.4671789 1.4671789 :EIG00051: 1.5864129 1.5864129 1.6773886 1.7094093 1.8899887 :EIG00056: 1.9657494 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082565 0.146870 2.00000000 :BAN00023: 23 0.101081 0.159585 2.00000000 :BAN00024: 24 0.121820 0.179459 2.00000000 :BAN00025: 25 0.157453 0.241668 2.00000000 :BAN00026: 26 0.202806 0.289009 2.00000000 :BAN00027: 27 0.223764 0.300799 2.00000000 :BAN00028: 28 0.225915 0.330427 1.99919598 :BAN00029: 29 0.269838 0.359287 1.92622508 :BAN00030: 30 0.269838 0.359287 1.85917898 :BAN00031: 31 0.307204 0.454310 0.11876576 :BAN00032: 32 0.307469 0.455517 0.09663419 :BAN00033: 33 0.393759 0.527749 0.00000000 :BAN00034: 34 0.393759 0.527749 0.00000000 :BAN00035: 35 0.588033 0.851736 0.00000000 :BAN00036: 36 0.695144 0.862240 0.00000000 :BAN00037: 37 0.771426 0.970812 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83017 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049198 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1830 0.0345 2.1280 4.3101 0.0000 1.3844 1.2358 1.2378 2.3250 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3908 0.1032 6.1269 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.489741 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643576 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0437 0.0108 0.7443 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7290 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: 0.1028 0.0780 2.1691 0.0995 0.0618 0.2132 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.487059 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171934118 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5746933927 = 26.1957479192 sum_i Sigma_oo(i)*n(i)/2= 81.9902882909 *n/2= 82.0573091529 :EORB -0.658932420824 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460323594 Ry :2S 001: 2S -59.384930199 Ry :2PP001: 2P* -51.087065064 Ry :2P 001: 2P -50.169649329 Ry :3S 001: 3S -6.055817211 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.702 0.000 0.000 -1423.702 :1S 002: 1S -918.028430424 Ry :2S 002: 2S -117.294120057 Ry :2PP002: 2P* -105.141715661 Ry :2P 002: 2P -102.072334108 Ry :3S 002: 3S -14.906861315 Ry :3PP002: 3P* -10.751558701 Ry :3P 002: 3P -10.319997729 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801024 0.000000 14883.076700 14888.877724 :RTO002: 2 54.279454 0.000000 39112.310467 39166.589921 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144092 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482652 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431788 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6172317 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482329 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431513 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002625 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000311 :DIS : CHARGE DISTANCE ( 0.0002625 for atom 1 spin 1) 0.0001468 :BIG check (qbig,qrms,qtot) 0.875D-04 0.132D-03 0.147D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77559 DISTAN 0.813D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.316D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.244D+01 :INFO : Block 2 0.629D+00 :INFO : Block 3 0.181D+01 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 343 :INFO : Reduction 0.9971 Expected 0.4325 Next 0.4221 All 1.0090 :INFO : Bounds 0.437D-01 0.200D+00 0.237D+00 0.437D-01 :DIRM : MEMORY 8/8 RESCALE 3.899 RED 0.997 PRED 0.432 NEXT 0.422 :INFO : DMIXM and Projections 0.437D-01 0.422D+00 :DIRP : |BROYD|= 0.195D-03 |PRATT|= 0.700D-04 ANGLE= 27.1 DEGREES :DIRB : |BROYD|= 0.412D-03 |PRATT|= 0.271D-03 ANGLE= 45.1 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6172087 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482530 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431427 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.632688 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.079 0.000 0.000 367.079 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.079 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.079000000 partial forces ------- FeSe.scf0 -------- --------- :ITE367:367. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31466E+00 :EFG001: EFG = 0.50709 *10**21 V / m**2 V20 TOT/SRF= 0.43915 -0.05008 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25355 0.00000 0.00000 -0.25355 0.00000 0.00000 0.00000 -0.25355 0.00000 0.00000 -0.25355 0.00000 0.00000 0.00000 0.50709 0.00000 0.00000 0.50709 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 Se VCOUL-ZERO = 0.12968E+00 :EFG002: EFG = -4.42841 *10**21 V / m**2 V20 TOT/SRF= -3.83511 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21420 0.00000 0.00000 2.21420 0.00000 0.00000 0.00000 2.21420 0.00000 0.00000 2.21420 0.00000 0.00000 0.00000 -4.42841 0.00000 0.00000 -4.42841 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.650 0.000 0.000 1790.650 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5494736E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5494736E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459256E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459256E-03 :DEN : DENSITY INTEGRALS = -6223.861766 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65664 0.65099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42497 -0.65664 -0.76833 v5,v5c,v5x 0.17184 0.65099 -0.47914 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07542 0.75325 -0.67783 v5,v5c,v5x 0.07542 0.75325 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694923 -3.5694923 -3.5610182 -3.5610182 -3.5577587 :EIG00006: -3.5558779 -3.1244288 -3.1243684 -3.1239193 -3.1238984 :EIG00011: -3.1234206 -3.1234206 -3.1233730 -3.1233730 -3.1226842 :EIG00016: -3.1226410 -0.6613431 -0.5701415 -0.0390589 0.0790448 :EIG00021: 0.0954048 0.0954048 0.1523003 0.1592596 0.1592596 :EIG00026: 0.2851798 0.2876799 0.3304237 0.3454230 0.3454230 :EIG00031: 0.3794596 0.4271678 0.5277485 0.5277485 0.5880334 :EIG00036: 0.7363805 0.7982793 0.8923211 0.8923211 0.9149583 :EIG00041: 1.2863302 1.3448028 1.3572733 1.3694838 1.3755215 :EIG00046: 1.3796127 1.3796127 1.4297706 1.4671775 1.4671775 :EIG00051: 1.5864113 1.5864113 1.6773914 1.7094090 1.8899901 :EIG00056: 1.9657478 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082567 0.146869 2.00000000 :BAN00023: 23 0.101080 0.159583 2.00000000 :BAN00024: 24 0.121821 0.179460 2.00000000 :BAN00025: 25 0.157453 0.241667 2.00000000 :BAN00026: 26 0.202808 0.289014 2.00000000 :BAN00027: 27 0.223764 0.300801 2.00000000 :BAN00028: 28 0.225919 0.330424 1.99921362 :BAN00029: 29 0.269841 0.359289 1.92621768 :BAN00030: 30 0.269841 0.359289 1.85916859 :BAN00031: 31 0.307207 0.454309 0.11876422 :BAN00032: 32 0.307472 0.455516 0.09663589 :BAN00033: 33 0.393760 0.527749 0.00000000 :BAN00034: 34 0.393760 0.527749 0.00000000 :BAN00035: 35 0.588033 0.851737 0.00000000 :BAN00036: 36 0.695145 0.862239 0.00000000 :BAN00037: 37 0.771425 0.970811 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83017 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049180 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1830 0.0345 2.1280 4.3101 0.0000 1.3844 1.2358 1.2378 2.3250 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1032 6.1269 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.492509 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643592 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0437 0.0108 0.7443 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0780 2.1691 0.0995 0.0618 0.2132 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.486985 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.172120527 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5746933927 = 26.1957479192 sum_i Sigma_oo(i)*n(i)/2= 81.9902882909 *n/2= 82.0573091529 :EORB -0.658932420824 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460326639 Ry :2S 001: 2S -59.384937035 Ry :2PP001: 2P* -51.087071577 Ry :2P 001: 2P -50.169655867 Ry :3S 001: 3S -6.055817632 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.610 0.000 0.000 -1423.610 :1S 002: 1S -918.028456507 Ry :2S 002: 2S -117.294140429 Ry :2PP002: 2P* -105.141737026 Ry :2P 002: 2P -102.072355335 Ry :3S 002: 3S -14.906871713 Ry :3PP002: 3P* -10.751569100 Ry :3P 002: 3P -10.320007959 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800969 0.000000 14883.076366 14888.877335 :RTO002: 2 54.279524 0.000000 39112.310452 39166.589975 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144147 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482468 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431944 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6172087 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482530 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431427 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002196 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000438 :DIS : CHARGE DISTANCE ( 0.0002196 for atom 1 spin 1) 0.0001317 :BIG check (qbig,qrms,qtot) 0.732D-04 0.112D-03 0.132D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77555 DISTAN 0.724D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.296D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.239D+01 :INFO : Block 2 0.629D+00 :INFO : Block 3 0.183D+01 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 344 :INFO : Reduction 0.9145 Expected 0.4221 Next 0.2948 All 0.9349 :INFO : Bounds 0.467D-01 0.200D+00 0.339D+00 0.467D-01 :DIRM : MEMORY 8/8 RESCALE 3.818 RED 0.914 PRED 0.422 NEXT 0.295 :INFO : DMIXM and Projections 0.467D-01 0.295D+00 :DIRP : |BROYD|= 0.618D-03 |PRATT|= 0.653D-04 ANGLE= 17.6 DEGREES :DIRB : |BROYD|= 0.166D-02 |PRATT|= 0.271D-03 ANGLE= 26.0 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6171493 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482960 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431293 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.632683 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.040 0.000 0.000 367.040 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.040 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.040000000 partial forces ------- FeSe.scf0 -------- --------- :ITE368:368. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31467E+00 :EFG001: EFG = 0.48559 *10**21 V / m**2 V20 TOT/SRF= 0.42054 -0.05016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24280 0.00000 0.00000 -0.24280 0.00000 0.00000 0.00000 -0.24280 0.00000 0.00000 -0.24280 0.00000 0.00000 0.00000 0.48559 0.00000 0.00000 0.48559 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.44217 *10**21 V / m**2 V20 TOT/SRF= -3.84703 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22108 0.00000 0.00000 2.22108 0.00000 0.00000 0.00000 2.22108 0.00000 0.00000 2.22108 0.00000 0.00000 0.00000 -4.44217 0.00000 0.00000 -4.44217 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.553 0.000 0.000 1790.553 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490014E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490014E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459624E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459624E-03 :DEN : DENSITY INTEGRALS = -6223.861256 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65667 0.65098 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42501 -0.65667 -0.76834 v5,v5c,v5x 0.17184 0.65098 -0.47914 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07542 0.75324 -0.67782 v5,v5c,v5x 0.07542 0.75324 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695313 -3.5695313 -3.5610573 -3.5610573 -3.5577167 :EIG00006: -3.5558358 -3.1244251 -3.1243646 -3.1239159 -3.1238951 :EIG00011: -3.1234144 -3.1234144 -3.1233668 -3.1233668 -3.1226769 :EIG00016: -3.1226336 -0.6613416 -0.5701397 -0.0390593 0.0790229 :EIG00021: 0.0954118 0.0954118 0.1522642 0.1592631 0.1592631 :EIG00026: 0.2852050 0.2877013 0.3303799 0.3454285 0.3454285 :EIG00031: 0.3794155 0.4271639 0.5277520 0.5277520 0.5880356 :EIG00036: 0.7363670 0.7982914 0.8923138 0.8923138 0.9149710 :EIG00041: 1.2863316 1.3448096 1.3572760 1.3694804 1.3755192 :EIG00046: 1.3796137 1.3796137 1.4297737 1.4671793 1.4671793 :EIG00051: 1.5864116 1.5864116 1.6773970 1.7094117 1.8899926 :EIG00056: 1.9657362 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082573 0.146864 2.00000000 :BAN00023: 23 0.101063 0.159549 2.00000000 :BAN00024: 24 0.121819 0.179464 2.00000000 :BAN00025: 25 0.157456 0.241645 2.00000000 :BAN00026: 26 0.202808 0.289040 2.00000000 :BAN00027: 27 0.223746 0.300819 2.00000000 :BAN00028: 28 0.225924 0.330380 1.99939077 :BAN00029: 29 0.269848 0.359293 1.92614547 :BAN00030: 30 0.269848 0.359293 1.85911080 :BAN00031: 31 0.307215 0.454305 0.11872662 :BAN00032: 32 0.307480 0.455513 0.09663299 :BAN00033: 33 0.393753 0.527752 0.00000000 :BAN00034: 34 0.393753 0.527752 0.00000000 :BAN00035: 35 0.588036 0.851740 0.00000000 :BAN00036: 36 0.695146 0.862237 0.00000000 :BAN00037: 37 0.771421 0.970807 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83016 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049210 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1831 0.0345 2.1280 4.3101 0.0000 1.3842 1.2361 1.2380 2.3247 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1032 6.1269 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.516015 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643579 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0437 0.0108 0.7443 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0780 2.1691 0.0995 0.0618 0.2132 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.486199 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.172230656 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5746933927 = 26.1957479192 sum_i Sigma_oo(i)*n(i)/2= 81.9902882909 *n/2= 82.0573091529 :EORB -0.658932420824 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460347980 Ry :2S 001: 2S -59.384965986 Ry :2PP001: 2P* -51.087099891 Ry :2P 001: 2P -50.169684230 Ry :3S 001: 3S -6.055831185 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.507 0.000 0.000 -1423.507 :1S 002: 1S -918.028455875 Ry :2S 002: 2S -117.294133492 Ry :2PP002: 2P* -105.141730876 Ry :2P 002: 2P -102.072349077 Ry :3S 002: 3S -14.906866072 Ry :3PP002: 3P* -10.751563593 Ry :3P 002: 3P -10.320002563 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800921 0.000000 14883.075555 14888.876476 :RTO002: 2 54.279568 0.000000 39112.309460 39166.589028 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143781 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482773 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431822 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6171493 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482960 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431293 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000972 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000446 :DIS : CHARGE DISTANCE ( 0.0000972 for atom 1 spin 1) 0.0000709 :BIG check (qbig,qrms,qtot) 0.324D-04 0.535D-04 0.709D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77553 DISTAN 0.388D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.167D-02 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.235D+01 :INFO : Block 2 0.630D+00 :INFO : Block 3 0.183D+01 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 345 :INFO : Reduction 0.5507 Expected 0.2948 Next 0.2734 All 0.5637 :INFO : Bounds 0.829D-01 0.200D+00 0.366D+00 0.829D-01 :DIRM : MEMORY 8/8 RESCALE 3.752 RED 0.551 PRED 0.295 NEXT 0.273 :INFO : DMIXM and Projections 0.829D-01 0.273D+00 :DIRP : |BROYD|= 0.778D-03 |PRATT|= 0.609D-04 ANGLE= 22.6 DEGREES :DIRB : |BROYD|= 0.229D-02 |PRATT|= 0.271D-03 ANGLE= 26.6 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170777 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483450 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431161 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.632686 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.046 0.000 0.000 367.046 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.046 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.046000000 partial forces ------- FeSe.scf0 -------- --------- :ITE369:369. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.45556 *10**21 V / m**2 V20 TOT/SRF= 0.39453 -0.05026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22778 0.00000 0.00000 -0.22778 0.00000 0.00000 0.00000 -0.22778 0.00000 0.00000 -0.22778 0.00000 0.00000 0.00000 0.45556 0.00000 0.00000 0.45556 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.45938 *10**21 V / m**2 V20 TOT/SRF= -3.86193 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22969 0.00000 0.00000 2.22969 0.00000 0.00000 0.00000 2.22969 0.00000 0.00000 2.22969 0.00000 0.00000 0.00000 -4.45938 0.00000 0.00000 -4.45938 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.478 0.000 0.000 1790.478 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484469E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484469E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459890E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459890E-03 :DEN : DENSITY INTEGRALS = -6223.860977 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65670 0.65098 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42506 -0.65670 -0.76836 v5,v5c,v5x 0.17185 0.65098 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07542 0.75323 -0.67781 v5,v5c,v5x 0.07542 0.75323 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695867 -3.5695867 -3.5611130 -3.5611130 -3.5576558 :EIG00006: -3.5557749 -3.1244143 -3.1243538 -3.1239057 -3.1238848 :EIG00011: -3.1234006 -3.1234006 -3.1233530 -3.1233530 -3.1226617 :EIG00016: -3.1226184 -0.6613388 -0.5701363 -0.0390597 0.0789910 :EIG00021: 0.0954215 0.0954215 0.1522119 0.1592682 0.1592682 :EIG00026: 0.2852410 0.2877322 0.3303168 0.3454365 0.3454365 :EIG00031: 0.3793523 0.4271593 0.5277583 0.5277583 0.5880384 :EIG00036: 0.7363474 0.7983092 0.8923034 0.8923034 0.9149902 :EIG00041: 1.2863351 1.3448191 1.3572806 1.3694769 1.3755161 :EIG00046: 1.3796135 1.3796135 1.4297787 1.4671830 1.4671830 :EIG00051: 1.5864130 1.5864130 1.6774024 1.7094162 1.8899947 :EIG00056: 1.9657204 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082583 0.146857 2.00000000 :BAN00023: 23 0.101039 0.159499 2.00000000 :BAN00024: 24 0.121815 0.179470 2.00000000 :BAN00025: 25 0.157461 0.241613 2.00000000 :BAN00026: 26 0.202807 0.289076 2.00000000 :BAN00027: 27 0.223720 0.300846 2.00000000 :BAN00028: 28 0.225930 0.330317 1.99961059 :BAN00029: 29 0.269857 0.359300 1.92604352 :BAN00030: 30 0.269857 0.359300 1.85903687 :BAN00031: 31 0.307226 0.454300 0.11867695 :BAN00032: 32 0.307491 0.455508 0.09663208 :BAN00033: 33 0.393743 0.527758 0.00000000 :BAN00034: 34 0.393743 0.527758 0.00000000 :BAN00035: 35 0.588038 0.851744 0.00000000 :BAN00036: 36 0.695149 0.862234 0.00000000 :BAN00037: 37 0.771416 0.970801 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83014 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049262 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1831 0.0345 2.1280 4.3101 0.0000 1.3840 1.2365 1.2382 2.3244 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1032 6.1270 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.549792 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643555 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0437 0.0108 0.7443 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0780 2.1691 0.0995 0.0618 0.2131 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.485103 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.172278130 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5746933927 = 26.1957479192 sum_i Sigma_oo(i)*n(i)/2= 81.9902882909 *n/2= 82.0573091529 :EORB -0.658932420824 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460379443 Ry :2S 001: 2S -59.385003885 Ry :2PP001: 2P* -51.087137350 Ry :2P 001: 2P -50.169721719 Ry :3S 001: 3S -6.055849703 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.405 0.000 0.000 -1423.405 :1S 002: 1S -918.028442437 Ry :2S 002: 2S -117.294114158 Ry :2PP002: 2P* -105.141712164 Ry :2P 002: 2P -102.072330280 Ry :3S 002: 3S -14.906852778 Ry :3PP002: 3P* -10.751550483 Ry :3P 002: 3P -10.319989677 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800883 0.000000 14883.074732 14888.875614 :RTO002: 2 54.279596 0.000000 39112.308180 39166.587776 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143256 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483285 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431573 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170777 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483450 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431161 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000837 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000493 :DIS : CHARGE DISTANCE ( 0.0000837 for atom 1 spin 1) 0.0000665 :BIG check (qbig,qrms,qtot) 0.279D-04 0.486D-04 0.665D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77555 DISTAN 0.144D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.479D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.242D+01 :INFO : Block 2 0.633D+00 :INFO : Block 3 0.172D+01 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 346 :INFO : Reduction 0.3315 Expected 0.2734 Next 0.7567 All 0.2914 :INFO : Bounds 0.166D+00 0.200D+00 0.132D+00 0.132D+00 :DIRM : MEMORY 8/8 RESCALE 3.856 RED 0.332 PRED 0.273 NEXT 0.757 :INFO : DMIXM and Projections 0.132D+00 0.757D+00 :DIRP : |BROYD|= 0.145D-03 |PRATT|= 0.371D-04 ANGLE= 44.0 DEGREES :DIRB : |BROYD|= 0.357D-03 |PRATT|= 0.126D-03 ANGLE= 32.6 DEGREES MSEC1 MIXING SCHEME WITH 0.132 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170790 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483341 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431264 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.632691 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.073 0.000 0.000 367.073 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.073 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.073000000 partial forces ------- FeSe.scf0 -------- --------- :ITE370:370. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.46154 *10**21 V / m**2 V20 TOT/SRF= 0.39971 -0.05025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23077 0.00000 0.00000 -0.23077 0.00000 0.00000 0.00000 -0.23077 0.00000 0.00000 -0.23077 0.00000 0.00000 0.00000 0.46154 0.00000 0.00000 0.46154 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.45625 *10**21 V / m**2 V20 TOT/SRF= -3.85923 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22813 0.00000 0.00000 2.22813 0.00000 0.00000 0.00000 2.22813 0.00000 0.00000 2.22813 0.00000 0.00000 0.00000 -4.45625 0.00000 0.00000 -4.45625 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.570 0.000 0.000 1790.570 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485873E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485873E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459618E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459618E-03 :DEN : DENSITY INTEGRALS = -6223.861086 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65670 0.65098 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42506 -0.65670 -0.76836 v5,v5c,v5x 0.17185 0.65098 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07542 0.75323 -0.67781 v5,v5c,v5x 0.07542 0.75323 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695796 -3.5695796 -3.5611059 -3.5611059 -3.5576644 :EIG00006: -3.5557835 -3.1244122 -3.1243518 -3.1239035 -3.1238826 :EIG00011: -3.1233990 -3.1233990 -3.1233514 -3.1233514 -3.1226604 :EIG00016: -3.1226171 -0.6613384 -0.5701355 -0.0390594 0.0789947 :EIG00021: 0.0954198 0.0954198 0.1522181 0.1592677 0.1592677 :EIG00026: 0.2852359 0.2877281 0.3303245 0.3454350 0.3454350 :EIG00031: 0.3793604 0.4271610 0.5277583 0.5277583 0.5880376 :EIG00036: 0.7363493 0.7983070 0.8923046 0.8923046 0.9149883 :EIG00041: 1.2863359 1.3448179 1.3572805 1.3694779 1.3755162 :EIG00046: 1.3796120 1.3796120 1.4297780 1.4671831 1.4671831 :EIG00051: 1.5864136 1.5864136 1.6773997 1.7094158 1.8899933 :EIG00056: 1.9657227 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082581 0.146859 2.00000000 :BAN00023: 23 0.101042 0.159505 2.00000000 :BAN00024: 24 0.121815 0.179469 2.00000000 :BAN00025: 25 0.157461 0.241617 2.00000000 :BAN00026: 26 0.202807 0.289071 2.00000000 :BAN00027: 27 0.223722 0.300843 2.00000000 :BAN00028: 28 0.225928 0.330324 1.99958460 :BAN00029: 29 0.269855 0.359299 1.92605643 :BAN00030: 30 0.269855 0.359299 1.85904683 :BAN00031: 31 0.307224 0.454301 0.11868146 :BAN00032: 32 0.307489 0.455509 0.09663067 :BAN00033: 33 0.393744 0.527758 0.00000000 :BAN00034: 34 0.393744 0.527758 0.00000000 :BAN00035: 35 0.588038 0.851744 0.00000000 :BAN00036: 36 0.695148 0.862235 0.00000000 :BAN00037: 37 0.771416 0.970802 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83014 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049265 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1831 0.0345 2.1280 4.3101 0.0000 1.3840 1.2364 1.2382 2.3244 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1032 6.1270 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.545205 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643549 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0437 0.0108 0.7443 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0780 2.1690 0.0995 0.0618 0.2131 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.485151 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.172208938 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5746933927 = 26.1957479192 sum_i Sigma_oo(i)*n(i)/2= 81.9902882909 *n/2= 82.0573091529 :EORB -0.658932420824 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460384564 Ry :2S 001: 2S -59.385002217 Ry :2PP001: 2P* -51.087136519 Ry :2P 001: 2P -50.169720815 Ry :3S 001: 3S -6.055847391 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.464 0.000 0.000 -1423.464 :1S 002: 1S -918.028441364 Ry :2S 002: 2S -117.294114265 Ry :2PP002: 2P* -105.141712174 Ry :2P 002: 2P -102.072330303 Ry :3S 002: 3S -14.906851041 Ry :3PP002: 3P* -10.751548727 Ry :3P 002: 3P -10.319987873 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800912 0.000000 14883.075234 14888.876146 :RTO002: 2 54.279542 0.000000 39112.308656 39166.588198 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143318 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483314 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431513 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170790 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483341 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431264 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000486 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000339 :DIS : CHARGE DISTANCE ( 0.0000486 for atom 1 spin 1) 0.0000413 :BIG check (qbig,qrms,qtot) 0.162D-04 0.296D-04 0.413D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77555 DISTAN 0.912D-04 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.297D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.242D+01 :INFO : Block 2 0.648D+00 :INFO : Block 3 0.149D+01 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 347 :INFO : Reduction 0.6272 Expected 0.7567 Next 0.3470 All 0.6218 :INFO : Bounds 0.213D+00 0.200D+00 0.288D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.807 RED 0.627 PRED 0.757 NEXT 0.347 :INFO : DMIXM and Projections 0.200D+00 0.347D+00 :DIRP : |BROYD|= 0.875D-04 |PRATT|= 0.351D-04 ANGLE= 56.3 DEGREES :DIRB : |BROYD|= 0.449D-03 |PRATT|= 0.118D-03 ANGLE= 22.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170401 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483362 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431438 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.632692 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.106 0.000 0.000 367.106 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.106 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.106000000 partial forces ------- FeSe.scf0 -------- --------- :ITE371:371. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31467E+00 :EFG001: EFG = 0.46572 *10**21 V / m**2 V20 TOT/SRF= 0.40333 -0.05026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23286 0.00000 0.00000 -0.23286 0.00000 0.00000 0.00000 -0.23286 0.00000 0.00000 -0.23286 0.00000 0.00000 0.00000 0.46572 0.00000 0.00000 0.46572 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.45594 *10**21 V / m**2 V20 TOT/SRF= -3.85896 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22797 0.00000 0.00000 2.22797 0.00000 0.00000 0.00000 2.22797 0.00000 0.00000 2.22797 0.00000 0.00000 0.00000 -4.45594 0.00000 0.00000 -4.45594 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.609 0.000 0.000 1790.609 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486654E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486654E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459329E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459329E-03 :DEN : DENSITY INTEGRALS = -6223.860754 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65670 0.65099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42505 -0.65670 -0.76835 v5,v5c,v5x 0.17185 0.65099 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67781 v5,v5c,v5x 0.07541 0.75323 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695766 -3.5695766 -3.5611029 -3.5611029 -3.5576616 :EIG00006: -3.5557807 -3.1244111 -3.1243507 -3.1239024 -3.1238815 :EIG00011: -3.1233978 -3.1233978 -3.1233502 -3.1233502 -3.1226592 :EIG00016: -3.1226159 -0.6613366 -0.5701331 -0.0390585 0.0789957 :EIG00021: 0.0954212 0.0954212 0.1522197 0.1592691 0.1592691 :EIG00026: 0.2852383 0.2877308 0.3303267 0.3454367 0.3454367 :EIG00031: 0.3793631 0.4271630 0.5277608 0.5277608 0.5880372 :EIG00036: 0.7363494 0.7983080 0.8923046 0.8923046 0.9149896 :EIG00041: 1.2863379 1.3448181 1.3572811 1.3694785 1.3755155 :EIG00046: 1.3796103 1.3796103 1.4297777 1.4671837 1.4671837 :EIG00051: 1.5864148 1.5864148 1.6773969 1.7094163 1.8899917 :EIG00056: 1.9657232 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082583 0.146860 2.00000000 :BAN00023: 23 0.101044 0.159507 2.00000000 :BAN00024: 24 0.121817 0.179470 2.00000000 :BAN00025: 25 0.157462 0.241619 2.00000000 :BAN00026: 26 0.202809 0.289073 2.00000000 :BAN00027: 27 0.223723 0.300846 2.00000000 :BAN00028: 28 0.225928 0.330327 1.99958315 :BAN00029: 29 0.269857 0.359300 1.92605766 :BAN00030: 30 0.269857 0.359300 1.85904713 :BAN00031: 31 0.307226 0.454303 0.11868117 :BAN00032: 32 0.307491 0.455512 0.09663089 :BAN00033: 33 0.393746 0.527761 0.00000000 :BAN00034: 34 0.393746 0.527761 0.00000000 :BAN00035: 35 0.588037 0.851745 0.00000000 :BAN00036: 36 0.695148 0.862235 0.00000000 :BAN00037: 37 0.771417 0.970803 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83014 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048926 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1827 0.0345 2.1281 4.3101 0.0000 1.3825 1.2369 1.2375 2.3257 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3908 0.1033 6.1266 0.2523 0.0280 0.1459 :VZZ001: EFG INSIDE SPHERE 1 = 0.549334 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643866 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183910.0436 0.0108 0.7443 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0778 2.1694 0.0995 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.457303 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170990996 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5544849323 = 26.1928273946 sum_i Sigma_oo(i)*n(i)/2= 81.9718091667 *n/2= 82.044475841 :EORB -0.66001654775 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460407694 Ry :2S 001: 2S -59.385011102 Ry :2PP001: 2P* -51.087147363 Ry :2P 001: 2P -50.169731485 Ry :3S 001: 3S -6.055844194 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.467 0.000 0.000 -1423.467 :1S 002: 1S -918.028454244 Ry :2S 002: 2S -117.294123908 Ry :2PP002: 2P* -105.141722537 Ry :2P 002: 2P -102.072340566 Ry :3S 002: 3S -14.906849883 Ry :3PP002: 3P* -10.751547575 Ry :3P 002: 3P -10.319986532 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801341 0.000000 14883.076005 14888.877346 :RTO002: 2 54.279442 0.000000 39112.309475 39166.588917 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143730 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479933 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6434687 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170401 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483362 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431438 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003529 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002952 :DIS : CHARGE DISTANCE ( 0.0003529 for atom 1 spin 1) 0.0003240 :BIG check (qbig,qrms,qtot) 0.118D-03 0.230D-03 0.324D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77554 DISTAN 0.842D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.311D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.243D+01 :INFO : Block 2 0.657D+00 :INFO : Block 3 0.139D+01 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 348 :INFO : Reduction 9.8665 Expected 0.3470 Next 0.0597 All 10.3655 :INFO : Bounds 0.100D+00 0.200D+00 0.167D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.780 RED 9.867 PRED 0.347 NEXT 0.060 :INFO : DMIXM and Projections 0.100D+00 0.597D-01 :DIRP : |BROYD|= 0.381D-04 |PRATT|= 0.161D-03 ANGLE= 77.3 DEGREES :DIRB : |BROYD|= 0.231D-03 |PRATT|= 0.613D-03 ANGLE= 50.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170542 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483337 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431392 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.632664 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.142 0.000 0.000 367.142 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.142 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.142000000 partial forces ------- FeSe.scf0 -------- --------- :ITE372:372. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31467E+00 :EFG001: EFG = 0.46450 *10**21 V / m**2 V20 TOT/SRF= 0.40227 -0.05026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23225 0.00000 0.00000 -0.23225 0.00000 0.00000 0.00000 -0.23225 0.00000 0.00000 -0.23225 0.00000 0.00000 0.00000 0.46450 0.00000 0.00000 0.46450 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.45565 *10**21 V / m**2 V20 TOT/SRF= -3.85871 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22783 0.00000 0.00000 2.22783 0.00000 0.00000 0.00000 2.22783 0.00000 0.00000 2.22783 0.00000 0.00000 0.00000 -4.45565 0.00000 0.00000 -4.45565 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.635 0.000 0.000 1790.635 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486465E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486465E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459461E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459461E-03 :DEN : DENSITY INTEGRALS = -6223.861042 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65670 0.65099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42505 -0.65670 -0.76835 v5,v5c,v5x 0.17185 0.65099 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67781 v5,v5c,v5x 0.07541 0.75323 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695777 -3.5695777 -3.5611040 -3.5611040 -3.5576640 :EIG00006: -3.5557831 -3.1244092 -3.1243487 -3.1239004 -3.1238795 :EIG00011: -3.1233960 -3.1233960 -3.1233484 -3.1233484 -3.1226574 :EIG00016: -3.1226141 -0.6613370 -0.5701336 -0.0390591 0.0789951 :EIG00021: 0.0954203 0.0954203 0.1522187 0.1592685 0.1592685 :EIG00026: 0.2852364 0.2877290 0.3303259 0.3454355 0.3454355 :EIG00031: 0.3793620 0.4271627 0.5277600 0.5277600 0.5880373 :EIG00036: 0.7363494 0.7983072 0.8923044 0.8923044 0.9149890 :EIG00041: 1.2863374 1.3448179 1.3572810 1.3694786 1.3755158 :EIG00046: 1.3796102 1.3796102 1.4297778 1.4671838 1.4671838 :EIG00051: 1.5864147 1.5864147 1.6773981 1.7094161 1.8899924 :EIG00056: 1.9657230 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082582 0.146860 2.00000000 :BAN00023: 23 0.101043 0.159506 2.00000000 :BAN00024: 24 0.121816 0.179470 2.00000000 :BAN00025: 25 0.157461 0.241617 2.00000000 :BAN00026: 26 0.202807 0.289071 2.00000000 :BAN00027: 27 0.223722 0.300844 2.00000000 :BAN00028: 28 0.225927 0.330326 1.99958205 :BAN00029: 29 0.269855 0.359299 1.92605793 :BAN00030: 30 0.269855 0.359299 1.85904905 :BAN00031: 31 0.307225 0.454302 0.11868084 :BAN00032: 32 0.307490 0.455511 0.09663012 :BAN00033: 33 0.393745 0.527760 0.00000000 :BAN00034: 34 0.393745 0.527760 0.00000000 :BAN00035: 35 0.588037 0.851744 0.00000000 :BAN00036: 36 0.695148 0.862235 0.00000000 :BAN00037: 37 0.771417 0.970802 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83014 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048933 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1827 0.0345 2.1281 4.3101 0.0000 1.3825 1.2369 1.2375 2.3257 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3908 0.1033 6.1266 0.2523 0.0280 0.1459 :VZZ001: EFG INSIDE SPHERE 1 = 0.548929 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643864 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183910.0436 0.0108 0.7443 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0778 2.1694 0.0995 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.457320 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170996910 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5544849323 = 26.1928273946 sum_i Sigma_oo(i)*n(i)/2= 81.9718091667 *n/2= 82.044475841 :EORB -0.66001654775 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460398398 Ry :2S 001: 2S -59.385007068 Ry :2PP001: 2P* -51.087142587 Ry :2P 001: 2P -50.169726776 Ry :3S 001: 3S -6.055845737 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.492 0.000 0.000 -1423.492 :1S 002: 1S -918.028445124 Ry :2S 002: 2S -117.294116491 Ry :2PP002: 2P* -105.141714751 Ry :2P 002: 2P -102.072332831 Ry :3S 002: 3S -14.906847957 Ry :3PP002: 3P* -10.751545655 Ry :3P 002: 3P -10.319984712 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801345 0.000000 14883.075694 14888.877040 :RTO002: 2 54.279458 0.000000 39112.309124 39166.588582 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143637 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480001 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6434666 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170542 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483337 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431392 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003523 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002991 :DIS : CHARGE DISTANCE ( 0.0003523 for atom 1 spin 1) 0.0003257 :BIG check (qbig,qrms,qtot) 0.117D-03 0.231D-03 0.326D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77554 DISTAN 0.837D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.303D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.244D+01 :INFO : Block 2 0.667D+00 :INFO : Block 3 0.131D+01 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 349 :INFO : Reduction 0.9839 Expected 0.0597 Next 0.0252 All 0.9752 :INFO : Bounds 0.103D+00 0.200D+00 0.398D+01 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.750 RED 0.984 PRED 0.060 NEXT 0.025 :INFO : DMIXM and Projections 0.103D+00 0.252D-01 :DIRP : |BROYD|= 0.719D-04 |PRATT|= 0.163D-03 ANGLE= 108.0 DEGREES :DIRB : |BROYD|= 0.341D-03 |PRATT|= 0.613D-03 ANGLE= 138.9 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170441 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483373 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431407 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.632665 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.143 0.000 0.000 367.143 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.143 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.143000000 partial forces ------- FeSe.scf0 -------- --------- :ITE373:373. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.46511 *10**21 V / m**2 V20 TOT/SRF= 0.40280 -0.05025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23256 0.00000 0.00000 -0.23256 0.00000 0.00000 0.00000 -0.23256 0.00000 0.00000 -0.23256 0.00000 0.00000 0.00000 0.46511 0.00000 0.00000 0.46511 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.45634 *10**21 V / m**2 V20 TOT/SRF= -3.85930 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22817 0.00000 0.00000 2.22817 0.00000 0.00000 0.00000 2.22817 0.00000 0.00000 2.22817 0.00000 0.00000 0.00000 -4.45634 0.00000 0.00000 -4.45634 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.525 0.000 0.000 1790.525 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486605E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486605E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459302E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459302E-03 :DEN : DENSITY INTEGRALS = -6223.860551 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65670 0.65098 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42505 -0.65670 -0.76835 v5,v5c,v5x 0.17185 0.65098 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67781 v5,v5c,v5x 0.07541 0.75323 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695773 -3.5695773 -3.5611036 -3.5611036 -3.5576602 :EIG00006: -3.5557793 -3.1244137 -3.1243533 -3.1239049 -3.1238840 :EIG00011: -3.1234003 -3.1234003 -3.1233527 -3.1233527 -3.1226616 :EIG00016: -3.1226184 -0.6613368 -0.5701337 -0.0390581 0.0789958 :EIG00021: 0.0954217 0.0954217 0.1522200 0.1592691 0.1592691 :EIG00026: 0.2852394 0.2877314 0.3303262 0.3454372 0.3454372 :EIG00031: 0.3793627 0.4271622 0.5277604 0.5277604 0.5880373 :EIG00036: 0.7363492 0.7983087 0.8923050 0.8923050 0.9149899 :EIG00041: 1.2863375 1.3448183 1.3572810 1.3694781 1.3755156 :EIG00046: 1.3796114 1.3796114 1.4297779 1.4671832 1.4671832 :EIG00051: 1.5864142 1.5864142 1.6773963 1.7094165 1.8899912 :EIG00056: 1.9657232 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082583 0.146860 2.00000000 :BAN00023: 23 0.101044 0.159507 2.00000000 :BAN00024: 24 0.121817 0.179471 2.00000000 :BAN00025: 25 0.157462 0.241619 2.00000000 :BAN00026: 26 0.202810 0.289074 2.00000000 :BAN00027: 27 0.223724 0.300846 2.00000000 :BAN00028: 28 0.225929 0.330326 1.99958614 :BAN00029: 29 0.269858 0.359301 1.92605627 :BAN00030: 30 0.269858 0.359301 1.85904446 :BAN00031: 31 0.307227 0.454303 0.11868153 :BAN00032: 32 0.307492 0.455511 0.09663161 :BAN00033: 33 0.393747 0.527760 0.00000000 :BAN00034: 34 0.393747 0.527760 0.00000000 :BAN00035: 35 0.588037 0.851745 0.00000000 :BAN00036: 36 0.695148 0.862235 0.00000000 :BAN00037: 37 0.771417 0.970803 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83014 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048921 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1827 0.0345 2.1281 4.3101 0.0000 1.3825 1.2369 1.2375 2.3257 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3908 0.1033 6.1265 0.2523 0.0280 0.1459 :VZZ001: EFG INSIDE SPHERE 1 = 0.549966 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643872 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183910.0436 0.0108 0.7443 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0778 2.1694 0.0995 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.457332 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171035644 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5544849323 = 26.1928273946 sum_i Sigma_oo(i)*n(i)/2= 81.9718091667 *n/2= 82.044475841 :EORB -0.66001654775 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460410457 Ry :2S 001: 2S -59.385013391 Ry :2PP001: 2P* -51.087149739 Ry :2P 001: 2P -50.169733853 Ry :3S 001: 3S -6.055844325 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.413 0.000 0.000 -1423.413 :1S 002: 1S -918.028457640 Ry :2S 002: 2S -117.294127199 Ry :2PP002: 2P* -105.141725858 Ry :2P 002: 2P -102.072343883 Ry :3S 002: 3S -14.906852454 Ry :3PP002: 3P* -10.751550135 Ry :3P 002: 3P -10.319989073 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801323 0.000000 14883.076074 14888.877397 :RTO002: 2 54.279466 0.000000 39112.309507 39166.588973 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143730 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479877 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6434744 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170441 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483373 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431407 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003626 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003024 :DIS : CHARGE DISTANCE ( 0.0003626 for atom 1 spin 1) 0.0003325 :BIG check (qbig,qrms,qtot) 0.121D-03 0.236D-03 0.332D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77554 DISTAN 0.855D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.319D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.245D+01 :INFO : Block 2 0.676D+00 :INFO : Block 3 0.124D+01 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 350 :INFO : Reduction 1.0374 Expected 0.0252 Next 0.0260 All 1.0501 :INFO : Bounds 0.976D-01 0.200D+00 0.384D+01 0.976D-01 :DIRM : MEMORY 8/8 RESCALE 3.740 RED 1.037 PRED 0.025 NEXT 0.026 :INFO : DMIXM and Projections 0.976D-01 0.260D-01 :DIRP : |BROYD|= 0.343D-04 |PRATT|= 0.158D-03 ANGLE= 104.3 DEGREES :DIRB : |BROYD|= 0.117D-03 |PRATT|= 0.612D-03 ANGLE= 139.0 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170535 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483362 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431371 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.632662 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.112 0.000 0.000 367.112 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.112 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.112000000 partial forces ------- FeSe.scf0 -------- --------- :ITE374:374. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.46465 *10**21 V / m**2 V20 TOT/SRF= 0.40240 -0.05025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23232 0.00000 0.00000 -0.23232 0.00000 0.00000 0.00000 -0.23232 0.00000 0.00000 -0.23232 0.00000 0.00000 0.00000 0.46465 0.00000 0.00000 0.46465 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.45632 *10**21 V / m**2 V20 TOT/SRF= -3.85928 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22816 0.00000 0.00000 2.22816 0.00000 0.00000 0.00000 2.22816 0.00000 0.00000 2.22816 0.00000 0.00000 0.00000 -4.45632 0.00000 0.00000 -4.45632 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.479 0.000 0.000 1790.479 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486643E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486643E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459257E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459257E-03 :DEN : DENSITY INTEGRALS = -6223.860440 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65669 0.65098 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42505 -0.65669 -0.76835 v5,v5c,v5x 0.17185 0.65098 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07542 0.75323 -0.67781 v5,v5c,v5x 0.07542 0.75323 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695774 -3.5695774 -3.5611037 -3.5611037 -3.5576599 :EIG00006: -3.5557790 -3.1244160 -3.1243556 -3.1239072 -3.1238863 :EIG00011: -3.1234026 -3.1234026 -3.1233550 -3.1233550 -3.1226640 :EIG00016: -3.1226207 -0.6613373 -0.5701344 -0.0390579 0.0789962 :EIG00021: 0.0954217 0.0954217 0.1522206 0.1592689 0.1592689 :EIG00026: 0.2852396 0.2877314 0.3303263 0.3454374 0.3454374 :EIG00031: 0.3793629 0.4271616 0.5277598 0.5277598 0.5880373 :EIG00036: 0.7363492 0.7983089 0.8923054 0.8923054 0.9149898 :EIG00041: 1.2863371 1.3448183 1.3572809 1.3694779 1.3755158 :EIG00046: 1.3796123 1.3796123 1.4297779 1.4671828 1.4671828 :EIG00051: 1.5864138 1.5864138 1.6773959 1.7094165 1.8899908 :EIG00056: 1.9657235 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082583 0.146860 2.00000000 :BAN00023: 23 0.101044 0.159508 2.00000000 :BAN00024: 24 0.121817 0.179471 2.00000000 :BAN00025: 25 0.157462 0.241619 2.00000000 :BAN00026: 26 0.202810 0.289075 2.00000000 :BAN00027: 27 0.223724 0.300846 2.00000000 :BAN00028: 28 0.225930 0.330326 1.99958644 :BAN00029: 29 0.269858 0.359301 1.92605619 :BAN00030: 30 0.269858 0.359301 1.85904297 :BAN00031: 31 0.307227 0.454303 0.11868230 :BAN00032: 32 0.307492 0.455511 0.09663210 :BAN00033: 33 0.393747 0.527760 0.00000000 :BAN00034: 34 0.393747 0.527760 0.00000000 :BAN00035: 35 0.588037 0.851745 0.00000000 :BAN00036: 36 0.695148 0.862235 0.00000000 :BAN00037: 37 0.771417 0.970803 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83014 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048918 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1827 0.0345 2.1281 4.3101 0.0000 1.3825 1.2369 1.2375 2.3257 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3908 0.1033 6.1265 0.2523 0.0280 0.1459 :VZZ001: EFG INSIDE SPHERE 1 = 0.550114 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643877 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183910.0436 0.0108 0.7443 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0778 2.1694 0.0995 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.457371 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000003 :SUM : SUM OF EIGENVALUES = -103.171081225 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5544849323 = 26.1928273946 sum_i Sigma_oo(i)*n(i)/2= 81.9718091667 *n/2= 82.044475841 :EORB -0.66001654775 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460408997 Ry :2S 001: 2S -59.385012931 Ry :2PP001: 2P* -51.087149139 Ry :2P 001: 2P -50.169733266 Ry :3S 001: 3S -6.055844404 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.386 0.000 0.000 -1423.386 :1S 002: 1S -918.028459364 Ry :2S 002: 2S -117.294129359 Ry :2PP002: 2P* -105.141727953 Ry :2P 002: 2P -102.072345987 Ry :3S 002: 3S -14.906854855 Ry :3PP002: 3P* -10.751552521 Ry :3P 002: 3P -10.319991454 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801308 0.000000 14883.076085 14888.877394 :RTO002: 2 54.279496 0.000000 39112.309501 39166.588997 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143717 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479845 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6434796 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170535 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483362 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431371 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003678 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003096 :DIS : CHARGE DISTANCE ( 0.0003678 for atom 1 spin 1) 0.0003387 :BIG check (qbig,qrms,qtot) 0.123D-03 0.240D-03 0.339D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77555 DISTAN 0.864D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.325D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.248D+01 :INFO : Block 2 0.685D+00 :INFO : Block 3 0.119D+01 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 351 :INFO : Reduction 1.0141 Expected 0.0260 Next 0.0200 All 1.0179 :INFO : Bounds 0.959D-01 0.200D+00 0.501D+01 0.959D-01 :DIRM : MEMORY 8/8 RESCALE 3.739 RED 1.014 PRED 0.026 NEXT 0.020 :INFO : DMIXM and Projections 0.959D-01 0.200D-01 :DIRP : |BROYD|= 0.133D-04 |PRATT|= 0.157D-03 ANGLE= 41.3 DEGREES :DIRB : |BROYD|= 0.651D-04 |PRATT|= 0.612D-03 ANGLE= 55.5 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170511 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483364 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431381 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.632662 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.093 0.000 0.000 367.093 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.093 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.093000000 partial forces ------- FeSe.scf0 -------- --------- :ITE375:375. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.46491 *10**21 V / m**2 V20 TOT/SRF= 0.40262 -0.05025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23245 0.00000 0.00000 -0.23245 0.00000 0.00000 0.00000 -0.23245 0.00000 0.00000 -0.23245 0.00000 0.00000 0.00000 0.46491 0.00000 0.00000 0.46491 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.45630 *10**21 V / m**2 V20 TOT/SRF= -3.85927 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22815 0.00000 0.00000 2.22815 0.00000 0.00000 0.00000 2.22815 0.00000 0.00000 2.22815 0.00000 0.00000 0.00000 -4.45630 0.00000 0.00000 -4.45630 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.453 0.000 0.000 1790.453 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486685E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486685E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459283E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459283E-03 :DEN : DENSITY INTEGRALS = -6223.860430 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65669 0.65098 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42505 -0.65669 -0.76835 v5,v5c,v5x 0.17185 0.65098 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07542 0.75323 -0.67781 v5,v5c,v5x 0.07542 0.75323 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695777 -3.5695777 -3.5611040 -3.5611040 -3.5576603 :EIG00006: -3.5557794 -3.1244152 -3.1243548 -3.1239064 -3.1238855 :EIG00011: -3.1234018 -3.1234018 -3.1233542 -3.1233542 -3.1226632 :EIG00016: -3.1226199 -0.6613371 -0.5701341 -0.0390579 0.0789962 :EIG00021: 0.0954217 0.0954217 0.1522204 0.1592690 0.1592690 :EIG00026: 0.2852393 0.2877312 0.3303261 0.3454372 0.3454372 :EIG00031: 0.3793626 0.4271617 0.5277598 0.5277598 0.5880374 :EIG00036: 0.7363491 0.7983089 0.8923054 0.8923054 0.9149899 :EIG00041: 1.2863371 1.3448183 1.3572810 1.3694779 1.3755158 :EIG00046: 1.3796123 1.3796123 1.4297780 1.4671829 1.4671829 :EIG00051: 1.5864138 1.5864138 1.6773957 1.7094166 1.8899908 :EIG00056: 1.9657234 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082583 0.146860 2.00000000 :BAN00023: 23 0.101044 0.159508 2.00000000 :BAN00024: 24 0.121817 0.179471 2.00000000 :BAN00025: 25 0.157462 0.241619 2.00000000 :BAN00026: 26 0.202810 0.289074 2.00000000 :BAN00027: 27 0.223724 0.300846 2.00000000 :BAN00028: 28 0.225929 0.330326 1.99958632 :BAN00029: 29 0.269858 0.359301 1.92605618 :BAN00030: 30 0.269858 0.359301 1.85904353 :BAN00031: 31 0.307227 0.454303 0.11868210 :BAN00032: 32 0.307492 0.455511 0.09663186 :BAN00033: 33 0.393747 0.527760 0.00000000 :BAN00034: 34 0.393747 0.527760 0.00000000 :BAN00035: 35 0.588037 0.851745 0.00000000 :BAN00036: 36 0.695148 0.862235 0.00000000 :BAN00037: 37 0.771417 0.970803 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83014 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048918 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1827 0.0345 2.1281 4.3101 0.0000 1.3825 1.2369 1.2375 2.3257 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3908 0.1033 6.1265 0.2523 0.0280 0.1459 :VZZ001: EFG INSIDE SPHERE 1 = 0.550062 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643875 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183910.0436 0.0108 0.7443 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0778 2.1694 0.0995 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.457345 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171070366 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5544849323 = 26.1928273946 sum_i Sigma_oo(i)*n(i)/2= 81.9718091667 *n/2= 82.044475841 :EORB -0.66001654775 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460412691 Ry :2S 001: 2S -59.385015208 Ry :2PP001: 2P* -51.087151621 Ry :2P 001: 2P -50.169735729 Ry :3S 001: 3S -6.055844732 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.367 0.000 0.000 -1423.367 :1S 002: 1S -918.028458374 Ry :2S 002: 2S -117.294128369 Ry :2PP002: 2P* -105.141726959 Ry :2P 002: 2P -102.072344994 Ry :3S 002: 3S -14.906854034 Ry :3PP002: 3P* -10.751551704 Ry :3P 002: 3P -10.319990642 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801309 0.000000 14883.076142 14888.877451 :RTO002: 2 54.279485 0.000000 39112.309514 39166.588998 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143707 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479852 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6434780 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170511 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483364 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431381 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003681 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003075 :DIS : CHARGE DISTANCE ( 0.0003681 for atom 1 spin 1) 0.0003378 :BIG check (qbig,qrms,qtot) 0.123D-03 0.240D-03 0.338D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77555 DISTAN 0.858D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.323D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.249D+01 :INFO : Block 2 0.694D+00 :INFO : Block 3 0.114D+01 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 352 :INFO : Reduction 0.9938 Expected 0.0200 Next 0.0170 All 0.9940 :INFO : Bounds 0.965D-01 0.200D+00 0.589D+01 0.965D-01 :DIRM : MEMORY 8/8 RESCALE 3.732 RED 0.994 PRED 0.020 NEXT 0.017 :INFO : DMIXM and Projections 0.965D-01 0.170D-01 :DIRP : |BROYD|= 0.210D-04 |PRATT|= 0.156D-03 ANGLE= 37.0 DEGREES :DIRB : |BROYD|= 0.711D-04 |PRATT|= 0.612D-03 ANGLE= 33.6 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170502 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483352 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431397 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.632663 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.086 0.000 0.000 367.086 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.086 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.086000000 partial forces ------- FeSe.scf0 -------- --------- :ITE376:376. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.46557 *10**21 V / m**2 V20 TOT/SRF= 0.40319 -0.05025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23278 0.00000 0.00000 -0.23278 0.00000 0.00000 0.00000 -0.23278 0.00000 0.00000 -0.23278 0.00000 0.00000 0.00000 0.46557 0.00000 0.00000 0.46557 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.45597 *10**21 V / m**2 V20 TOT/SRF= -3.85898 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22798 0.00000 0.00000 2.22798 0.00000 0.00000 0.00000 2.22798 0.00000 0.00000 2.22798 0.00000 0.00000 0.00000 -4.45597 0.00000 0.00000 -4.45597 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.469 0.000 0.000 1790.469 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486792E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486792E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459287E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459287E-03 :DEN : DENSITY INTEGRALS = -6223.860465 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65670 0.65098 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42505 -0.65670 -0.76835 v5,v5c,v5x 0.17185 0.65098 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07542 0.75323 -0.67781 v5,v5c,v5x 0.07542 0.75323 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695769 -3.5695769 -3.5611032 -3.5611032 -3.5576612 :EIG00006: -3.5557803 -3.1244146 -3.1243542 -3.1239058 -3.1238849 :EIG00011: -3.1234013 -3.1234013 -3.1233537 -3.1233537 -3.1226627 :EIG00016: -3.1226194 -0.6613369 -0.5701338 -0.0390579 0.0789965 :EIG00021: 0.0954215 0.0954215 0.1522208 0.1592690 0.1592690 :EIG00026: 0.2852387 0.2877308 0.3303269 0.3454370 0.3454370 :EIG00031: 0.3793634 0.4271621 0.5277600 0.5277600 0.5880374 :EIG00036: 0.7363494 0.7983086 0.8923055 0.8923055 0.9149898 :EIG00041: 1.2863373 1.3448183 1.3572811 1.3694781 1.3755159 :EIG00046: 1.3796119 1.3796119 1.4297779 1.4671831 1.4671831 :EIG00051: 1.5864141 1.5864141 1.6773956 1.7094166 1.8899908 :EIG00056: 1.9657236 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082583 0.146860 2.00000000 :BAN00023: 23 0.101044 0.159508 2.00000000 :BAN00024: 24 0.121817 0.179471 2.00000000 :BAN00025: 25 0.157462 0.241619 2.00000000 :BAN00026: 26 0.202810 0.289074 2.00000000 :BAN00027: 27 0.223724 0.300846 2.00000000 :BAN00028: 28 0.225929 0.330327 1.99958361 :BAN00029: 29 0.269858 0.359301 1.92605748 :BAN00030: 30 0.269858 0.359301 1.85904508 :BAN00031: 31 0.307226 0.454303 0.11868227 :BAN00032: 32 0.307492 0.455511 0.09663156 :BAN00033: 33 0.393747 0.527760 0.00000000 :BAN00034: 34 0.393747 0.527760 0.00000000 :BAN00035: 35 0.588037 0.851745 0.00000000 :BAN00036: 36 0.695148 0.862235 0.00000000 :BAN00037: 37 0.771417 0.970803 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83014 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048920 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1827 0.0345 2.1281 4.3101 0.0000 1.3825 1.2369 1.2375 2.3257 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3908 0.1033 6.1265 0.2523 0.0280 0.1459 :VZZ001: EFG INSIDE SPHERE 1 = 0.549592 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643873 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183910.0436 0.0108 0.7443 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0778 2.1694 0.0995 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.457353 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171055276 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5544849323 = 26.1928273946 sum_i Sigma_oo(i)*n(i)/2= 81.9718091667 *n/2= 82.044475841 :EORB -0.66001654775 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460412593 Ry :2S 001: 2S -59.385014601 Ry :2PP001: 2P* -51.087151073 Ry :2P 001: 2P -50.169735177 Ry :3S 001: 3S -6.055844408 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.374 0.000 0.000 -1423.374 :1S 002: 1S -918.028458375 Ry :2S 002: 2S -117.294128320 Ry :2PP002: 2P* -105.141726931 Ry :2P 002: 2P -102.072344962 Ry :3S 002: 3S -14.906853497 Ry :3PP002: 3P* -10.751551167 Ry :3P 002: 3P -10.319990096 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801317 0.000000 14883.076159 14888.877475 :RTO002: 2 54.279476 0.000000 39112.309559 39166.589035 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143709 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479870 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6434761 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170502 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483352 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431397 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003625 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003042 :DIS : CHARGE DISTANCE ( 0.0003625 for atom 1 spin 1) 0.0003334 :BIG check (qbig,qrms,qtot) 0.121D-03 0.237D-03 0.333D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77555 DISTAN 0.847D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.319D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.251D+01 :INFO : Block 2 0.703D+00 :INFO : Block 3 0.111D+01 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 353 :INFO : Reduction 0.9878 Expected 0.0170 Next 0.0149 All 0.9886 :INFO : Bounds 0.976D-01 0.200D+00 0.669D+01 0.976D-01 :DIRM : MEMORY 8/8 RESCALE 3.717 RED 0.988 PRED 0.017 NEXT 0.015 :INFO : DMIXM and Projections 0.976D-01 0.149D-01 :DIRP : |BROYD|= 0.391D-04 |PRATT|= 0.155D-03 ANGLE= 22.7 DEGREES :DIRB : |BROYD|= 0.162D-03 |PRATT|= 0.612D-03 ANGLE= 24.4 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170541 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483312 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431418 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.632663 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.095 0.000 0.000 367.095 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.095 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.095000000 partial forces ------- FeSe.scf0 -------- --------- :ITE377:377. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31467E+00 :EFG001: EFG = 0.46585 *10**21 V / m**2 V20 TOT/SRF= 0.40344 -0.05025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23293 0.00000 0.00000 -0.23293 0.00000 0.00000 0.00000 -0.23293 0.00000 0.00000 -0.23293 0.00000 0.00000 0.00000 0.46585 0.00000 0.00000 0.46585 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.45536 *10**21 V / m**2 V20 TOT/SRF= -3.85846 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22768 0.00000 0.00000 2.22768 0.00000 0.00000 0.00000 2.22768 0.00000 0.00000 2.22768 0.00000 0.00000 0.00000 -4.45536 0.00000 0.00000 -4.45536 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.501 0.000 0.000 1790.501 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486864E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486864E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459338E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459338E-03 :DEN : DENSITY INTEGRALS = -6223.860634 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65670 0.65099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42505 -0.65670 -0.76835 v5,v5c,v5x 0.17185 0.65099 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07542 0.75323 -0.67781 v5,v5c,v5x 0.07542 0.75323 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695764 -3.5695764 -3.5611026 -3.5611026 -3.5576613 :EIG00006: -3.5557804 -3.1244131 -3.1243527 -3.1239043 -3.1238834 :EIG00011: -3.1234000 -3.1234000 -3.1233524 -3.1233524 -3.1226614 :EIG00016: -3.1226182 -0.6613364 -0.5701332 -0.0390577 0.0789964 :EIG00021: 0.0954213 0.0954213 0.1522202 0.1592692 0.1592692 :EIG00026: 0.2852383 0.2877307 0.3303271 0.3454370 0.3454370 :EIG00031: 0.3793634 0.4271631 0.5277608 0.5277608 0.5880374 :EIG00036: 0.7363496 0.7983087 0.8923054 0.8923054 0.9149899 :EIG00041: 1.2863382 1.3448189 1.3572818 1.3694788 1.3755163 :EIG00046: 1.3796111 1.3796111 1.4297780 1.4671840 1.4671840 :EIG00051: 1.5864152 1.5864152 1.6773958 1.7094168 1.8899909 :EIG00056: 1.9657240 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082583 0.146860 2.00000000 :BAN00023: 23 0.101044 0.159507 2.00000000 :BAN00024: 24 0.121817 0.179471 2.00000000 :BAN00025: 25 0.157462 0.241619 2.00000000 :BAN00026: 26 0.202809 0.289073 2.00000000 :BAN00027: 27 0.223724 0.300846 2.00000000 :BAN00028: 28 0.225928 0.330327 1.99958294 :BAN00029: 29 0.269857 0.359301 1.92605780 :BAN00030: 30 0.269857 0.359301 1.85904717 :BAN00031: 31 0.307226 0.454304 0.11868128 :BAN00032: 32 0.307492 0.455512 0.09663082 :BAN00033: 33 0.393747 0.527761 0.00000000 :BAN00034: 34 0.393747 0.527761 0.00000000 :BAN00035: 35 0.588037 0.851745 0.00000000 :BAN00036: 36 0.695148 0.862235 0.00000000 :BAN00037: 37 0.771418 0.970803 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83014 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048926 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1827 0.0345 2.1281 4.3101 0.0000 1.3825 1.2369 1.2375 2.3257 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3908 0.1033 6.1266 0.2523 0.0280 0.1459 :VZZ001: EFG INSIDE SPHERE 1 = 0.549406 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643868 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183910.0436 0.0108 0.7443 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0778 2.1694 0.0995 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.457337 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999999 :SUM : SUM OF EIGENVALUES = -103.171022581 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5544849323 = 26.1928273946 sum_i Sigma_oo(i)*n(i)/2= 81.9718091667 *n/2= 82.044475841 :EORB -0.66001654775 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460407386 Ry :2S 001: 2S -59.385010726 Ry :2PP001: 2P* -51.087146983 Ry :2P 001: 2P -50.169731107 Ry :3S 001: 3S -6.055843914 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.383 0.000 0.000 -1423.383 :1S 002: 1S -918.028457007 Ry :2S 002: 2S -117.294127159 Ry :2PP002: 2P* -105.141725751 Ry :2P 002: 2P -102.072343785 Ry :3S 002: 3S -14.906852068 Ry :3PP002: 3P* -10.751549734 Ry :3P 002: 3P -10.319988656 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801340 0.000000 14883.076049 14888.877388 :RTO002: 2 54.279469 0.000000 39112.309565 39166.589034 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143693 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479929 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6434708 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170541 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483312 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431418 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003479 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002974 :DIS : CHARGE DISTANCE ( 0.0003479 for atom 1 spin 1) 0.0003226 :BIG check (qbig,qrms,qtot) 0.116D-03 0.229D-03 0.323D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77556 DISTAN 0.822D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.310D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.251D+01 :INFO : Block 2 0.711D+00 :INFO : Block 3 0.107D+01 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 354 :INFO : Reduction 0.9706 Expected 0.0149 Next 0.0139 All 0.9708 :INFO : Bounds 0.101D+00 0.200D+00 0.721D+01 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.691 RED 0.971 PRED 0.015 NEXT 0.014 :INFO : DMIXM and Projections 0.101D+00 0.139D-01 :DIRP : |BROYD|= 0.116D-04 |PRATT|= 0.154D-03 ANGLE= 73.7 DEGREES :DIRB : |BROYD|= 0.211D-04 |PRATT|= 0.612D-03 ANGLE= 69.7 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170567 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483304 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431412 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.632664 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.118 0.000 0.000 367.118 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.118 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.118000000 partial forces ------- FeSe.scf0 -------- --------- :ITE378:378. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.46563 *10**21 V / m**2 V20 TOT/SRF= 0.40325 -0.05025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23282 0.00000 0.00000 -0.23282 0.00000 0.00000 0.00000 -0.23282 0.00000 0.00000 -0.23282 0.00000 0.00000 0.00000 0.46563 0.00000 0.00000 0.46563 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.45532 *10**21 V / m**2 V20 TOT/SRF= -3.85842 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22766 0.00000 0.00000 2.22766 0.00000 0.00000 0.00000 2.22766 0.00000 0.00000 2.22766 0.00000 0.00000 0.00000 -4.45532 0.00000 0.00000 -4.45532 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.475 0.000 0.000 1790.475 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486845E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486845E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459350E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459350E-03 :DEN : DENSITY INTEGRALS = -6223.860617 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65670 0.65099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42505 -0.65670 -0.76835 v5,v5c,v5x 0.17185 0.65099 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07542 0.75323 -0.67781 v5,v5c,v5x 0.07542 0.75323 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695769 -3.5695769 -3.5611032 -3.5611032 -3.5576615 :EIG00006: -3.5557806 -3.1244132 -3.1243527 -3.1239043 -3.1238834 :EIG00011: -3.1234000 -3.1234000 -3.1233525 -3.1233525 -3.1226615 :EIG00016: -3.1226183 -0.6613363 -0.5701331 -0.0390576 0.0789963 :EIG00021: 0.0954213 0.0954213 0.1522200 0.1592692 0.1592692 :EIG00026: 0.2852380 0.2877305 0.3303267 0.3454368 0.3454368 :EIG00031: 0.3793629 0.4271631 0.5277607 0.5277607 0.5880375 :EIG00036: 0.7363495 0.7983088 0.8923055 0.8923055 0.9149899 :EIG00041: 1.2863382 1.3448189 1.3572819 1.3694788 1.3755164 :EIG00046: 1.3796113 1.3796113 1.4297781 1.4671840 1.4671840 :EIG00051: 1.5864152 1.5864152 1.6773958 1.7094169 1.8899909 :EIG00056: 1.9657240 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082583 0.146860 2.00000000 :BAN00023: 23 0.101044 0.159507 2.00000000 :BAN00024: 24 0.121817 0.179471 2.00000000 :BAN00025: 25 0.157462 0.241619 2.00000000 :BAN00026: 26 0.202809 0.289073 2.00000000 :BAN00027: 27 0.223724 0.300845 2.00000000 :BAN00028: 28 0.225928 0.330327 1.99958362 :BAN00029: 29 0.269857 0.359300 1.92605743 :BAN00030: 30 0.269857 0.359300 1.85904712 :BAN00031: 31 0.307226 0.454303 0.11868114 :BAN00032: 32 0.307491 0.455512 0.09663069 :BAN00033: 33 0.393746 0.527761 0.00000000 :BAN00034: 34 0.393746 0.527761 0.00000000 :BAN00035: 35 0.588038 0.851745 0.00000000 :BAN00036: 36 0.695148 0.862235 0.00000000 :BAN00037: 37 0.771418 0.970803 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83014 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048928 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1827 0.0345 2.1281 4.3101 0.0000 1.3825 1.2369 1.2375 2.3257 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3908 0.1033 6.1266 0.2523 0.0280 0.1459 :VZZ001: EFG INSIDE SPHERE 1 = 0.549490 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643868 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183910.0436 0.0108 0.7443 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0778 2.1694 0.0995 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.457313 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171031664 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5544849323 = 26.1928273946 sum_i Sigma_oo(i)*n(i)/2= 81.9718091667 *n/2= 82.044475841 :EORB -0.66001654775 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460407638 Ry :2S 001: 2S -59.385011242 Ry :2PP001: 2P* -51.087147465 Ry :2P 001: 2P -50.169731592 Ry :3S 001: 3S -6.055844367 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.365 0.000 0.000 -1423.365 :1S 002: 1S -918.028456727 Ry :2S 002: 2S -117.294127034 Ry :2PP002: 2P* -105.141725600 Ry :2P 002: 2P -102.072343638 Ry :3S 002: 3S -14.906852155 Ry :3PP002: 3P* -10.751549820 Ry :3P 002: 3P -10.319988744 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801337 0.000000 14883.076039 14888.877376 :RTO002: 2 54.279471 0.000000 39112.309545 39166.589016 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143670 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479947 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6434704 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170567 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483304 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431412 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003487 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002975 :DIS : CHARGE DISTANCE ( 0.0003487 for atom 1 spin 1) 0.0003231 :BIG check (qbig,qrms,qtot) 0.116D-03 0.229D-03 0.323D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77556 DISTAN 0.820D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.310D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.252D+01 :INFO : Block 2 0.707D+00 :INFO : Block 3 0.109D+01 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 355 :INFO : Reduction 0.9985 Expected 0.0139 Next 0.0130 All 0.9993 :INFO : Bounds 0.101D+00 0.200D+00 0.768D+01 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.718 RED 0.998 PRED 0.014 NEXT 0.013 :INFO : DMIXM and Projections 0.101D+00 0.130D-01 :DIRP : |BROYD|= 0.261D-04 |PRATT|= 0.155D-03 ANGLE= 28.6 DEGREES :DIRB : |BROYD|= 0.120D-03 |PRATT|= 0.612D-03 ANGLE= 19.2 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170562 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483278 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431441 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.632665 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.110 0.000 0.000 367.110 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.110 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.110000000 partial forces ------- FeSe.scf0 -------- --------- :ITE379:379. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31467E+00 :EFG001: EFG = 0.46575 *10**21 V / m**2 V20 TOT/SRF= 0.40335 -0.05025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23287 0.00000 0.00000 -0.23287 0.00000 0.00000 0.00000 -0.23287 0.00000 0.00000 -0.23287 0.00000 0.00000 0.00000 0.46575 0.00000 0.00000 0.46575 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.45482 *10**21 V / m**2 V20 TOT/SRF= -3.85799 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22741 0.00000 0.00000 2.22741 0.00000 0.00000 0.00000 2.22741 0.00000 0.00000 2.22741 0.00000 0.00000 0.00000 -4.45482 0.00000 0.00000 -4.45482 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.488 0.000 0.000 1790.488 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486819E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486819E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459389E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459389E-03 :DEN : DENSITY INTEGRALS = -6223.860758 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65670 0.65099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42505 -0.65670 -0.76835 v5,v5c,v5x 0.17185 0.65099 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07542 0.75323 -0.67781 v5,v5c,v5x 0.07542 0.75323 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695768 -3.5695768 -3.5611031 -3.5611031 -3.5576621 :EIG00006: -3.5557812 -3.1244113 -3.1243509 -3.1239025 -3.1238816 :EIG00011: -3.1233983 -3.1233983 -3.1233507 -3.1233507 -3.1226598 :EIG00016: -3.1226166 -0.6613357 -0.5701322 -0.0390575 0.0789963 :EIG00021: 0.0954211 0.0954211 0.1522194 0.1592695 0.1592695 :EIG00026: 0.2852373 0.2877302 0.3303266 0.3454365 0.3454365 :EIG00031: 0.3793628 0.4271639 0.5277613 0.5277613 0.5880377 :EIG00036: 0.7363497 0.7983087 0.8923055 0.8923055 0.9149899 :EIG00041: 1.2863387 1.3448192 1.3572824 1.3694793 1.3755166 :EIG00046: 1.3796108 1.3796108 1.4297782 1.4671846 1.4671846 :EIG00051: 1.5864159 1.5864159 1.6773962 1.7094170 1.8899914 :EIG00056: 1.9657242 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082583 0.146861 2.00000000 :BAN00023: 23 0.101044 0.159507 2.00000000 :BAN00024: 24 0.121817 0.179471 2.00000000 :BAN00025: 25 0.157462 0.241618 2.00000000 :BAN00026: 26 0.202808 0.289072 2.00000000 :BAN00027: 27 0.223723 0.300845 2.00000000 :BAN00028: 28 0.225928 0.330327 1.99958314 :BAN00029: 29 0.269857 0.359300 1.92605762 :BAN00030: 30 0.269857 0.359300 1.85904880 :BAN00031: 31 0.307226 0.454304 0.11868042 :BAN00032: 32 0.307491 0.455512 0.09663003 :BAN00033: 33 0.393746 0.527761 0.00000000 :BAN00034: 34 0.393746 0.527761 0.00000000 :BAN00035: 35 0.588038 0.851745 0.00000000 :BAN00036: 36 0.695149 0.862236 0.00000000 :BAN00037: 37 0.771418 0.970803 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83014 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048935 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1827 0.0345 2.1281 4.3101 0.0000 1.3825 1.2369 1.2375 2.3257 0.0000 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: 0.0621 -0.6220 6.0473 -3.5328 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3908 0.1033 6.1266 0.2523 0.0280 0.1459 :VZZ001: EFG INSIDE SPHERE 1 = 0.549315 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643862 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183910.0436 0.0108 0.7443 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0778 2.1694 0.0995 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.457317 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170997081 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5544849323 = 26.1928273946 sum_i Sigma_oo(i)*n(i)/2= 81.9718091667 *n/2= 82.044475841 :EORB -0.66001654775 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460404560 Ry :2S 001: 2S -59.385009061 Ry :2PP001: 2P* -51.087145141 Ry :2P 001: 2P -50.169729281 Ry :3S 001: 3S -6.055844388 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.367 0.000 0.000 -1423.367 :1S 002: 1S -918.028455323 Ry :2S 002: 2S -117.294125644 Ry :2PP002: 2P* -105.141724222 Ry :2P 002: 2P -102.072342258 Ry :3S 002: 3S -14.906850356 Ry :3PP002: 3P* -10.751548023 Ry :3P 002: 3P -10.319986940 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801354 0.000000 14883.075955 14888.877309 :RTO002: 2 54.279449 0.000000 39112.309539 39166.588988 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143652 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480014 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6434646 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170562 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483278 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431441 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003393 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002898 :DIS : CHARGE DISTANCE ( 0.0003393 for atom 1 spin 1) 0.0003145 :BIG check (qbig,qrms,qtot) 0.113D-03 0.223D-03 0.315D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77556 DISTAN 0.802D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.302D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.253D+01 :INFO : Block 2 0.699D+00 :INFO : Block 3 0.112D+01 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 356 :INFO : Reduction 0.9776 Expected 0.0130 Next 0.1341 All 0.9769 :INFO : Bounds 0.103D+00 0.200D+00 0.746D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.750 RED 0.978 PRED 0.013 NEXT 0.134 :INFO : DMIXM and Projections 0.103D+00 0.134D+00 :DIRP : |BROYD|= 0.111D-02 |PRATT|= 0.157D-03 ANGLE= 28.2 DEGREES :DIRB : |BROYD|= 0.507D-02 |PRATT|= 0.613D-03 ANGLE= 20.2 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170228 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482317 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432569 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.632666 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.121 0.000 0.000 367.121 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.121 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.121000000 partial forces ------- FeSe.scf0 -------- --------- :ITE380:380. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.46993 *10**21 V / m**2 V20 TOT/SRF= 0.40697 -0.05026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23496 0.00000 0.00000 -0.23496 0.00000 0.00000 0.00000 -0.23496 0.00000 0.00000 -0.23496 0.00000 0.00000 0.00000 0.46993 0.00000 0.00000 0.46993 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.43403 *10**21 V / m**2 V20 TOT/SRF= -3.83999 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21702 0.00000 0.00000 2.21702 0.00000 0.00000 0.00000 2.21702 0.00000 0.00000 2.21702 0.00000 0.00000 0.00000 -4.43403 0.00000 0.00000 -4.43403 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.706 0.000 0.000 1790.706 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485956E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485956E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461068E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461068E-03 :DEN : DENSITY INTEGRALS = -6223.866301 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65679 0.65106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42512 -0.65679 -0.76833 v5,v5c,v5x 0.17191 0.65106 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67783 v5,v5c,v5x 0.07541 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695699 -3.5695699 -3.5610957 -3.5610957 -3.5576823 :EIG00006: -3.5558013 -3.1243374 -3.1242770 -3.1238283 -3.1238074 :EIG00011: -3.1233302 -3.1233302 -3.1232826 -3.1232826 -3.1225937 :EIG00016: -3.1225505 -0.6613083 -0.5700965 -0.0390512 0.0789968 :EIG00021: 0.0954184 0.0954184 0.1522034 0.1592823 0.1592823 :EIG00026: 0.2852118 0.2877173 0.3303283 0.3454287 0.3454287 :EIG00031: 0.3793598 0.4271941 0.5277854 0.5277854 0.5880465 :EIG00036: 0.7363600 0.7983047 0.8923056 0.8923056 0.9149888 :EIG00041: 1.2863585 1.3448267 1.3573026 1.3694988 1.3755233 :EIG00046: 1.3795910 1.3795910 1.4297844 1.4672086 1.4672086 :EIG00051: 1.5864453 1.5864453 1.6774127 1.7094230 1.8900105 :EIG00056: 1.9657311 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082583 0.146877 2.00000000 :BAN00023: 23 0.101053 0.159491 2.00000000 :BAN00024: 24 0.121817 0.179478 2.00000000 :BAN00025: 25 0.157475 0.241604 2.00000000 :BAN00026: 26 0.202790 0.289046 2.00000000 :BAN00027: 27 0.223709 0.300840 2.00000000 :BAN00028: 28 0.225906 0.330328 1.99955528 :BAN00029: 29 0.269835 0.359292 1.92606855 :BAN00030: 30 0.269835 0.359292 1.85911459 :BAN00031: 31 0.307212 0.454317 0.11865580 :BAN00032: 32 0.307477 0.455526 0.09660577 :BAN00033: 33 0.393738 0.527785 0.00000000 :BAN00034: 34 0.393738 0.527785 0.00000000 :BAN00035: 35 0.588047 0.851747 0.00000000 :BAN00036: 36 0.695162 0.862247 0.00000000 :BAN00037: 37 0.771427 0.970810 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83014 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049173 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1829 0.0345 2.1281 4.3101 0.0000 1.3826 1.2369 1.2375 2.3259 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3908 0.1033 6.1267 0.2523 0.0280 0.1459 :VZZ001: EFG INSIDE SPHERE 1 = 0.541466 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643645 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0436 0.0108 0.7442 1.4395 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7290 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: 0.1028 0.0778 2.1692 0.0995 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.457022 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169538471 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5544849323 = 26.1928273946 sum_i Sigma_oo(i)*n(i)/2= 81.9718091667 *n/2= 82.044475841 :EORB -0.66001654775 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460297626 Ry :2S 001: 2S -59.384929126 Ry :2PP001: 2P* -51.087060700 Ry :2P 001: 2P -50.169645269 Ry :3S 001: 3S -6.055842146 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.303 0.000 0.000 -1423.303 :1S 002: 1S -918.028397906 Ry :2S 002: 2S -117.294069331 Ry :2PP002: 2P* -105.141668256 Ry :2P 002: 2P -102.072286244 Ry :3S 002: 3S -14.906779246 Ry :3PP002: 3P* -10.751476997 Ry :3P 002: 3P -10.319915679 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801990 0.000000 14883.072960 14888.874949 :RTO002: 2 54.278540 0.000000 39112.309278 39166.587817 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143216 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482399 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432478 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170228 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482317 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432569 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000328 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000126 :DIS : CHARGE DISTANCE ( 0.0000328 for atom 1 spin 1) 0.0000227 :BIG check (qbig,qrms,qtot) 0.109D-04 0.176D-04 0.227D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77555 DISTAN 0.191D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.307D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.237D+01 :INFO : Block 2 0.698D+00 :INFO : Block 3 0.114D+01 :INFO : Dynamic rescale 0.351D+01 :INFO : Number of Memory Steps 8 Skipping 357 :INFO : Reduction 0.1834 Expected 0.1341 Next 0.9754 All 0.1141 :INFO : Bounds 0.200D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.505 RED 0.183 PRED 0.134 NEXT 0.975 :INFO : DMIXM and Projections 0.103D+00 0.975D+00 :DIRP : |BROYD|= 0.345D-04 |PRATT|= 0.347D-04 ANGLE= 21.8 DEGREES :DIRB : |BROYD|= 0.100D-03 |PRATT|= 0.693D-04 ANGLE= 28.2 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170177 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482333 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432579 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.632719 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.403 0.000 0.000 367.403 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.403 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.403000000 partial forces ------- FeSe.scf0 -------- --------- :ITE381:381. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.46869 *10**21 V / m**2 V20 TOT/SRF= 0.40590 -0.05026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23435 0.00000 0.00000 -0.23435 0.00000 0.00000 0.00000 -0.23435 0.00000 0.00000 -0.23435 0.00000 0.00000 0.00000 0.46869 0.00000 0.00000 0.46869 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.43320 *10**21 V / m**2 V20 TOT/SRF= -3.83927 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21660 0.00000 0.00000 2.21660 0.00000 0.00000 0.00000 2.21660 0.00000 0.00000 2.21660 0.00000 0.00000 0.00000 -4.43320 0.00000 0.00000 -4.43320 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.660 0.000 0.000 1790.660 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486080E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486080E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461027E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461027E-03 :DEN : DENSITY INTEGRALS = -6223.866131 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65678 0.65106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42511 -0.65678 -0.76833 v5,v5c,v5x 0.17190 0.65106 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67783 v5,v5c,v5x 0.07541 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695703 -3.5695703 -3.5610961 -3.5610961 -3.5576816 :EIG00006: -3.5558006 -3.1243386 -3.1242782 -3.1238294 -3.1238085 :EIG00011: -3.1233315 -3.1233315 -3.1232839 -3.1232839 -3.1225952 :EIG00016: -3.1225519 -0.6613085 -0.5700966 -0.0390515 0.0789967 :EIG00021: 0.0954188 0.0954188 0.1522036 0.1592824 0.1592824 :EIG00026: 0.2852123 0.2877174 0.3303281 0.3454290 0.3454290 :EIG00031: 0.3793596 0.4271932 0.5277852 0.5277852 0.5880465 :EIG00036: 0.7363600 0.7983044 0.8923054 0.8923054 0.9149884 :EIG00041: 1.2863575 1.3448255 1.3573020 1.3694982 1.3755227 :EIG00046: 1.3795912 1.3795912 1.4297845 1.4672078 1.4672078 :EIG00051: 1.5864444 1.5864444 1.6774129 1.7094229 1.8900108 :EIG00056: 1.9657306 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082583 0.146876 2.00000000 :BAN00023: 23 0.101052 0.159491 2.00000000 :BAN00024: 24 0.121817 0.179479 2.00000000 :BAN00025: 25 0.157475 0.241604 2.00000000 :BAN00026: 26 0.202790 0.289046 2.00000000 :BAN00027: 27 0.223709 0.300840 2.00000000 :BAN00028: 28 0.225907 0.330328 1.99955666 :BAN00029: 29 0.269835 0.359292 1.92606789 :BAN00030: 30 0.269835 0.359292 1.85911265 :BAN00031: 31 0.307212 0.454317 0.11865633 :BAN00032: 32 0.307478 0.455526 0.09660646 :BAN00033: 33 0.393738 0.527785 0.00000000 :BAN00034: 34 0.393738 0.527785 0.00000000 :BAN00035: 35 0.588047 0.851747 0.00000000 :BAN00036: 36 0.695162 0.862247 0.00000000 :BAN00037: 37 0.771426 0.970809 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83014 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048872 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1825 0.0345 2.1281 4.3101 0.0000 1.3828 1.2356 1.2389 2.3252 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3909 0.1033 6.1264 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.566298 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643855 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183910.0436 0.0108 0.7445 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7290 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: 0.1028 0.0781 2.1694 0.0995 0.0618 0.2133 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.519273 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169120035 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5414773101 = 26.1919350605 sum_i Sigma_oo(i)*n(i)/2= 81.9661002375 *n/2= 81.9757702031 :EORB -0.651829089732 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460304464 Ry :2S 001: 2S -59.384932068 Ry :2PP001: 2P* -51.087064143 Ry :2P 001: 2P -50.169648666 Ry :3S 001: 3S -6.055842211 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.294 0.000 0.000 -1423.294 :1S 002: 1S -918.028400017 Ry :2S 002: 2S -117.294071498 Ry :2PP002: 2P* -105.141670441 Ry :2P 002: 2P -102.072288426 Ry :3S 002: 3S -14.906780578 Ry :3PP002: 3P* -10.751478321 Ry :3P 002: 3P -10.319916984 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801712 0.000000 14883.073156 14888.874869 :RTO002: 2 54.278889 0.000000 39112.309329 39166.588218 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145038 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479391 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6434575 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170177 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482333 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432579 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002048 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001823 :DIS : CHARGE DISTANCE ( 0.0002048 for atom 1 spin 1) 0.0001935 :BIG check (qbig,qrms,qtot) 0.683D-04 0.137D-03 0.194D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77555 DISTAN 0.743D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.295D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.237D+01 :INFO : Block 2 0.694D+00 :INFO : Block 3 0.116D+01 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 358 :INFO : Reduction 7.3219 Expected 0.9754 Next 0.1151 All 8.5220 :INFO : Bounds 0.513D-01 0.200D+00 0.869D+00 0.513D-01 :DIRM : MEMORY 8/8 RESCALE 3.521 RED 7.322 PRED 0.975 NEXT 0.115 :INFO : DMIXM and Projections 0.513D-01 0.115D+00 :DIRP : |BROYD|= 0.171D-04 |PRATT|= 0.677D-04 ANGLE= 61.4 DEGREES :DIRB : |BROYD|= 0.478D-04 |PRATT|= 0.295D-03 ANGLE= 85.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170202 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482324 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432576 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.624088 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.366 0.000 0.000 367.366 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.366 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.366000000 partial forces ------- FeSe.scf0 -------- --------- :ITE382:382. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.46925 *10**21 V / m**2 V20 TOT/SRF= 0.40639 -0.05026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23463 0.00000 0.00000 -0.23463 0.00000 0.00000 0.00000 -0.23463 0.00000 0.00000 -0.23463 0.00000 0.00000 0.00000 0.46925 0.00000 0.00000 0.46925 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.43367 *10**21 V / m**2 V20 TOT/SRF= -3.83967 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21683 0.00000 0.00000 2.21683 0.00000 0.00000 0.00000 2.21683 0.00000 0.00000 2.21683 0.00000 0.00000 0.00000 -4.43367 0.00000 0.00000 -4.43367 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.689 0.000 0.000 1790.689 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486003E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486003E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461045E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461045E-03 :DEN : DENSITY INTEGRALS = -6223.866216 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65678 0.65106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42512 -0.65678 -0.76833 v5,v5c,v5x 0.17191 0.65106 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67783 v5,v5c,v5x 0.07541 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695705 -3.5695705 -3.5610963 -3.5610963 -3.5576823 :EIG00006: -3.5558013 -3.1243378 -3.1242773 -3.1238286 -3.1238077 :EIG00011: -3.1233306 -3.1233306 -3.1232830 -3.1232830 -3.1225942 :EIG00016: -3.1225509 -0.6613084 -0.5700965 -0.0390514 0.0789966 :EIG00021: 0.0954184 0.0954184 0.1522032 0.1592823 0.1592823 :EIG00026: 0.2852118 0.2877171 0.3303278 0.3454286 0.3454286 :EIG00031: 0.3793593 0.4271936 0.5277852 0.5277852 0.5880465 :EIG00036: 0.7363598 0.7983045 0.8923054 0.8923054 0.9149886 :EIG00041: 1.2863580 1.3448261 1.3573023 1.3694985 1.3755229 :EIG00046: 1.3795910 1.3795910 1.4297844 1.4672082 1.4672082 :EIG00051: 1.5864448 1.5864448 1.6774128 1.7094229 1.8900107 :EIG00056: 1.9657307 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082583 0.146876 2.00000000 :BAN00023: 23 0.101052 0.159491 2.00000000 :BAN00024: 24 0.121817 0.179478 2.00000000 :BAN00025: 25 0.157475 0.241604 2.00000000 :BAN00026: 26 0.202789 0.289046 2.00000000 :BAN00027: 27 0.223709 0.300840 2.00000000 :BAN00028: 28 0.225907 0.330328 1.99955636 :BAN00029: 29 0.269835 0.359292 1.92606802 :BAN00030: 30 0.269835 0.359292 1.85911378 :BAN00031: 31 0.307212 0.454317 0.11865588 :BAN00032: 32 0.307477 0.455526 0.09660595 :BAN00033: 33 0.393738 0.527785 0.00000000 :BAN00034: 34 0.393738 0.527785 0.00000000 :BAN00035: 35 0.588047 0.851746 0.00000000 :BAN00036: 36 0.695162 0.862247 0.00000000 :BAN00037: 37 0.771427 0.970809 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83014 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048877 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1825 0.0345 2.1281 4.3101 0.0000 1.3828 1.2356 1.2389 2.3252 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3909 0.1033 6.1264 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.566111 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643852 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183910.0436 0.0108 0.7445 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7290 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: 0.1028 0.0781 2.1694 0.0995 0.0618 0.2133 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.519224 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169111846 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5414773101 = 26.1919350605 sum_i Sigma_oo(i)*n(i)/2= 81.9661002375 *n/2= 81.9757702031 :EORB -0.651829089732 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460301282 Ry :2S 001: 2S -59.384930931 Ry :2PP001: 2P* -51.087062742 Ry :2P 001: 2P -50.169647289 Ry :3S 001: 3S -6.055842554 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.304 0.000 0.000 -1423.304 :1S 002: 1S -918.028398582 Ry :2S 002: 2S -117.294070057 Ry :2PP002: 2P* -105.141668986 Ry :2P 002: 2P -102.072286973 Ry :3S 002: 3S -14.906779673 Ry :3PP002: 3P* -10.751477421 Ry :3P 002: 3P -10.319916097 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801720 0.000000 14883.073055 14888.874774 :RTO002: 2 54.278893 0.000000 39112.309294 39166.588188 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145000 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479435 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6434550 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170202 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482324 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432576 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002012 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001807 :DIS : CHARGE DISTANCE ( 0.0002012 for atom 1 spin 1) 0.0001909 :BIG check (qbig,qrms,qtot) 0.671D-04 0.135D-03 0.191D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77555 DISTAN 0.736D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.294D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.237D+01 :INFO : Block 2 0.690D+00 :INFO : Block 3 0.118D+01 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 359 :INFO : Reduction 0.9941 Expected 0.1151 Next 0.0742 All 0.9970 :INFO : Bounds 0.514D-01 0.200D+00 0.135D+01 0.514D-01 :DIRM : MEMORY 8/8 RESCALE 3.533 RED 0.994 PRED 0.115 NEXT 0.074 :INFO : DMIXM and Projections 0.514D-01 0.742D-01 :DIRP : |BROYD|= 0.132D-03 |PRATT|= 0.675D-04 ANGLE= 117.8 DEGREES :DIRB : |BROYD|= 0.351D-03 |PRATT|= 0.296D-03 ANGLE= 97.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170053 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482376 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432598 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.624089 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.385 0.000 0.000 367.385 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.385 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.385000000 partial forces ------- FeSe.scf0 -------- --------- :ITE383:383. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31461E+00 :EFG001: EFG = 0.46523 *10**21 V / m**2 V20 TOT/SRF= 0.40290 -0.05025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23261 0.00000 0.00000 -0.23261 0.00000 0.00000 0.00000 -0.23261 0.00000 0.00000 -0.23261 0.00000 0.00000 0.00000 0.46523 0.00000 0.00000 0.46523 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.43004 *10**21 V / m**2 V20 TOT/SRF= -3.83653 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21502 0.00000 0.00000 2.21502 0.00000 0.00000 0.00000 2.21502 0.00000 0.00000 2.21502 0.00000 0.00000 0.00000 -4.43004 0.00000 0.00000 -4.43004 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.489 0.000 0.000 1790.489 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486677E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486677E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460909E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460909E-03 :DEN : DENSITY INTEGRALS = -6223.865516 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65678 0.65105 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42511 -0.65678 -0.76833 v5,v5c,v5x 0.17190 0.65105 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67783 v5,v5c,v5x 0.07541 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695707 -3.5695707 -3.5610966 -3.5610966 -3.5576787 :EIG00006: -3.5557977 -3.1243433 -3.1242829 -3.1238341 -3.1238132 :EIG00011: -3.1233370 -3.1233370 -3.1232894 -3.1232894 -3.1226010 :EIG00016: -3.1225577 -0.6613091 -0.5700975 -0.0390521 0.0789969 :EIG00021: 0.0954201 0.0954201 0.1522050 0.1592825 0.1592825 :EIG00026: 0.2852140 0.2877180 0.3303282 0.3454305 0.3454305 :EIG00031: 0.3793595 0.4271902 0.5277846 0.5277846 0.5880463 :EIG00036: 0.7363601 0.7983036 0.8923049 0.8923049 0.9149875 :EIG00041: 1.2863543 1.3448218 1.3573001 1.3694964 1.3755210 :EIG00046: 1.3795922 1.3795922 1.4297845 1.4672054 1.4672054 :EIG00051: 1.5864415 1.5864415 1.6774131 1.7094229 1.8900112 :EIG00056: 1.9657292 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082584 0.146876 2.00000000 :BAN00023: 23 0.101052 0.159493 2.00000000 :BAN00024: 24 0.121818 0.179479 2.00000000 :BAN00025: 25 0.157475 0.241606 2.00000000 :BAN00026: 26 0.202791 0.289048 2.00000000 :BAN00027: 27 0.223711 0.300840 2.00000000 :BAN00028: 28 0.225909 0.330328 1.99955966 :BAN00029: 29 0.269837 0.359294 1.92606645 :BAN00030: 30 0.269837 0.359294 1.85910664 :BAN00031: 31 0.307215 0.454316 0.11865838 :BAN00032: 32 0.307480 0.455525 0.09660888 :BAN00033: 33 0.393739 0.527785 0.00000000 :BAN00034: 34 0.393739 0.527785 0.00000000 :BAN00035: 35 0.588046 0.851747 0.00000000 :BAN00036: 36 0.695162 0.862245 0.00000000 :BAN00037: 37 0.771424 0.970808 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83014 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048852 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1825 0.0345 2.1281 4.3101 0.0000 1.3827 1.2356 1.2389 2.3252 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0516 0.3909 0.1033 6.1264 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.567405 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643867 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183910.0436 0.0108 0.7445 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0781 2.1694 0.0995 0.0618 0.2133 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.519634 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169205752 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5414773101 = 26.1919350605 sum_i Sigma_oo(i)*n(i)/2= 81.9661002375 *n/2= 81.9757702031 :EORB -0.651829089732 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460328256 Ry :2S 001: 2S -59.384942157 Ry :2PP001: 2P* -51.087076008 Ry :2P 001: 2P -50.169660370 Ry :3S 001: 3S -6.055841760 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.243 0.000 0.000 -1423.243 :1S 002: 1S -918.028407909 Ry :2S 002: 2S -117.294079724 Ry :2PP002: 2P* -105.141678703 Ry :2P 002: 2P -102.072296683 Ry :3S 002: 3S -14.906785955 Ry :3PP002: 3P* -10.751483666 Ry :3P 002: 3P -10.319922258 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801674 0.000000 14883.073859 14888.875533 :RTO002: 2 54.278865 0.000000 39112.309557 39166.588422 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145196 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479190 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6434697 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170053 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482376 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432598 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002225 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001892 :DIS : CHARGE DISTANCE ( 0.0002225 for atom 1 spin 1) 0.0002058 :BIG check (qbig,qrms,qtot) 0.742D-04 0.146D-03 0.206D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77557 DISTAN 0.787D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.301D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.236D+01 :INFO : Block 2 0.687D+00 :INFO : Block 3 0.120D+01 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 360 :INFO : Reduction 1.0460 Expected 0.0742 Next 0.0541 All 1.0241 :INFO : Bounds 0.502D-01 0.200D+00 0.185D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 3.536 RED 1.046 PRED 0.074 NEXT 0.054 :INFO : DMIXM and Projections 0.502D-01 0.541D-01 :DIRP : |BROYD|= 0.532D-04 |PRATT|= 0.706D-04 ANGLE= 116.4 DEGREES :DIRB : |BROYD|= 0.979D-04 |PRATT|= 0.296D-03 ANGLE= 109.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170073 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482370 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432594 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.624082 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.246 0.000 0.000 367.246 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.246 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.246000000 partial forces ------- FeSe.scf0 -------- --------- :ITE384:384. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31461E+00 :EFG001: EFG = 0.46425 *10**21 V / m**2 V20 TOT/SRF= 0.40205 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23212 0.00000 0.00000 -0.23212 0.00000 0.00000 0.00000 -0.23212 0.00000 0.00000 -0.23212 0.00000 0.00000 0.00000 0.46425 0.00000 0.00000 0.46425 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.42868 *10**21 V / m**2 V20 TOT/SRF= -3.83535 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21434 0.00000 0.00000 2.21434 0.00000 0.00000 0.00000 2.21434 0.00000 0.00000 2.21434 0.00000 0.00000 0.00000 -4.42868 0.00000 0.00000 -4.42868 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.466 0.000 0.000 1790.466 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487122E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487122E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460854E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460854E-03 :DEN : DENSITY INTEGRALS = -6223.865170 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65678 0.65105 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42510 -0.65678 -0.76833 v5,v5c,v5x 0.17189 0.65105 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67783 v5,v5c,v5x 0.07541 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695731 -3.5695731 -3.5610990 -3.5610990 -3.5576801 :EIG00006: -3.5557991 -3.1243449 -3.1242845 -3.1238357 -3.1238148 :EIG00011: -3.1233390 -3.1233390 -3.1232914 -3.1232914 -3.1226031 :EIG00016: -3.1225598 -0.6613098 -0.5700984 -0.0390526 0.0789959 :EIG00021: 0.0954192 0.0954192 0.1522037 0.1592818 0.1592818 :EIG00026: 0.2852128 0.2877167 0.3303263 0.3454294 0.3454294 :EIG00031: 0.3793573 0.4271889 0.5277833 0.5277833 0.5880457 :EIG00036: 0.7363591 0.7983028 0.8923046 0.8923046 0.9149871 :EIG00041: 1.2863531 1.3448204 1.3572993 1.3694955 1.3755205 :EIG00046: 1.3795919 1.3795919 1.4297843 1.4672044 1.4672044 :EIG00051: 1.5864404 1.5864404 1.6774122 1.7094225 1.8900105 :EIG00056: 1.9657283 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082584 0.146875 2.00000000 :BAN00023: 23 0.101051 0.159491 2.00000000 :BAN00024: 24 0.121818 0.179479 2.00000000 :BAN00025: 25 0.157475 0.241604 2.00000000 :BAN00026: 26 0.202790 0.289047 2.00000000 :BAN00027: 27 0.223710 0.300839 2.00000000 :BAN00028: 28 0.225909 0.330326 1.99956214 :BAN00029: 29 0.269836 0.359293 1.92606520 :BAN00030: 30 0.269836 0.359293 1.85910593 :BAN00031: 31 0.307213 0.454315 0.11865807 :BAN00032: 32 0.307479 0.455524 0.09660865 :BAN00033: 33 0.393737 0.527783 0.00000000 :BAN00034: 34 0.393737 0.527783 0.00000000 :BAN00035: 35 0.588046 0.851746 0.00000000 :BAN00036: 36 0.695161 0.862244 0.00000000 :BAN00037: 37 0.771423 0.970807 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83014 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048855 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1825 0.0345 2.1281 4.3101 0.0000 1.3827 1.2356 1.2389 2.3252 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0516 0.3909 0.1033 6.1264 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.567723 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643868 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183910.0436 0.0108 0.7445 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0781 2.1694 0.0995 0.0618 0.2133 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.519706 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169295872 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5414773101 = 26.1919350605 sum_i Sigma_oo(i)*n(i)/2= 81.9661002375 *n/2= 81.9757702031 :EORB -0.651829089732 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460342129 Ry :2S 001: 2S -59.384950020 Ry :2PP001: 2P* -51.087084669 Ry :2P 001: 2P -50.169668959 Ry :3S 001: 3S -6.055843979 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.245 0.000 0.000 -1423.245 :1S 002: 1S -918.028408784 Ry :2S 002: 2S -117.294081310 Ry :2PP002: 2P* -105.141680189 Ry :2P 002: 2P -102.072298184 Ry :3S 002: 3S -14.906787845 Ry :3PP002: 3P* -10.751485542 Ry :3P 002: 3P -10.319924130 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801663 0.000000 14883.074218 14888.875882 :RTO002: 2 54.278872 0.000000 39112.309653 39166.588526 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145129 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479217 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6434704 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170073 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482370 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432594 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002225 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001895 :DIS : CHARGE DISTANCE ( 0.0002225 for atom 1 spin 1) 0.0002060 :BIG check (qbig,qrms,qtot) 0.742D-04 0.146D-03 0.206D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77558 DISTAN 0.803D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.302D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.236D+01 :INFO : Block 2 0.683D+00 :INFO : Block 3 0.122D+01 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 361 :INFO : Reduction 1.0119 Expected 0.0541 Next 0.0485 All 1.0052 :INFO : Bounds 0.499D-01 0.200D+00 0.206D+01 0.499D-01 :DIRM : MEMORY 8/8 RESCALE 3.536 RED 1.012 PRED 0.054 NEXT 0.048 :INFO : DMIXM and Projections 0.499D-01 0.485D-01 :DIRP : |BROYD|= 0.341D-04 |PRATT|= 0.716D-04 ANGLE= 111.3 DEGREES :DIRB : |BROYD|= 0.634D-04 |PRATT|= 0.296D-03 ANGLE= 120.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170123 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482354 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432584 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.624083 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.221 0.000 0.000 367.221 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.221 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.221000000 partial forces ------- FeSe.scf0 -------- --------- :ITE385:385. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31461E+00 :EFG001: EFG = 0.46413 *10**21 V / m**2 V20 TOT/SRF= 0.40194 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23206 0.00000 0.00000 -0.23206 0.00000 0.00000 0.00000 -0.23206 0.00000 0.00000 -0.23206 0.00000 0.00000 0.00000 0.46413 0.00000 0.00000 0.46413 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.42794 *10**21 V / m**2 V20 TOT/SRF= -3.83470 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21397 0.00000 0.00000 2.21397 0.00000 0.00000 0.00000 2.21397 0.00000 0.00000 2.21397 0.00000 0.00000 0.00000 -4.42794 0.00000 0.00000 -4.42794 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.486 0.000 0.000 1790.486 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487469E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487469E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460830E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460830E-03 :DEN : DENSITY INTEGRALS = -6223.865025 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65678 0.65105 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42510 -0.65678 -0.76833 v5,v5c,v5x 0.17189 0.65105 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67783 v5,v5c,v5x 0.07541 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695745 -3.5695745 -3.5611004 -3.5611004 -3.5576813 :EIG00006: -3.5558003 -3.1243455 -3.1242851 -3.1238363 -3.1238154 :EIG00011: -3.1233397 -3.1233397 -3.1232921 -3.1232921 -3.1226039 :EIG00016: -3.1225606 -0.6613105 -0.5700991 -0.0390529 0.0789953 :EIG00021: 0.0954184 0.0954184 0.1522028 0.1592811 0.1592811 :EIG00026: 0.2852119 0.2877158 0.3303252 0.3454285 0.3454285 :EIG00031: 0.3793560 0.4271884 0.5277825 0.5277825 0.5880452 :EIG00036: 0.7363583 0.7983024 0.8923044 0.8923044 0.9149869 :EIG00041: 1.2863528 1.3448200 1.3572990 1.3694952 1.3755205 :EIG00046: 1.3795915 1.3795915 1.4297840 1.4672041 1.4672041 :EIG00051: 1.5864399 1.5864399 1.6774112 1.7094223 1.8900097 :EIG00056: 1.9657279 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082583 0.146875 2.00000000 :BAN00023: 23 0.101050 0.159490 2.00000000 :BAN00024: 24 0.121817 0.179478 2.00000000 :BAN00025: 25 0.157474 0.241603 2.00000000 :BAN00026: 26 0.202789 0.289046 2.00000000 :BAN00027: 27 0.223709 0.300838 2.00000000 :BAN00028: 28 0.225908 0.330325 1.99956299 :BAN00029: 29 0.269835 0.359292 1.92606476 :BAN00030: 30 0.269835 0.359292 1.85910640 :BAN00031: 31 0.307212 0.454314 0.11865763 :BAN00032: 32 0.307478 0.455523 0.09660821 :BAN00033: 33 0.393736 0.527783 0.00000000 :BAN00034: 34 0.393736 0.527783 0.00000000 :BAN00035: 35 0.588045 0.851746 0.00000000 :BAN00036: 36 0.695160 0.862244 0.00000000 :BAN00037: 37 0.771422 0.970807 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83014 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048858 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1825 0.0345 2.1281 4.3101 0.0000 1.3827 1.2356 1.2389 2.3252 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0516 0.3909 0.1033 6.1264 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.567769 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643867 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183910.0436 0.0108 0.7445 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0781 2.1694 0.0995 0.0618 0.2133 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.519724 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169346484 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5414773101 = 26.1919350605 sum_i Sigma_oo(i)*n(i)/2= 81.9661002375 *n/2= 81.9757702031 :EORB -0.651829089732 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460348570 Ry :2S 001: 2S -59.384953770 Ry :2PP001: 2P* -51.087088776 Ry :2P 001: 2P -50.169673033 Ry :3S 001: 3S -6.055845302 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.259 0.000 0.000 -1423.259 :1S 002: 1S -918.028407735 Ry :2S 002: 2S -117.294080954 Ry :2PP002: 2P* -105.141679714 Ry :2P 002: 2P -102.072297725 Ry :3S 002: 3S -14.906788542 Ry :3PP002: 3P* -10.751486231 Ry :3P 002: 3P -10.319924833 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801662 0.000000 14883.074409 14888.876071 :RTO002: 2 54.278889 0.000000 39112.309704 39166.588593 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145067 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479250 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6434702 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170123 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482354 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432584 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002204 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001898 :DIS : CHARGE DISTANCE ( 0.0002204 for atom 1 spin 1) 0.0002051 :BIG check (qbig,qrms,qtot) 0.735D-04 0.145D-03 0.205D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77560 DISTAN 0.810D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.303D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.235D+01 :INFO : Block 2 0.680D+00 :INFO : Block 3 0.124D+01 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 362 :INFO : Reduction 1.0062 Expected 0.0485 Next 0.0382 All 1.0043 :INFO : Bounds 0.497D-01 0.200D+00 0.262D+01 0.497D-01 :DIRM : MEMORY 8/8 RESCALE 3.535 RED 1.006 PRED 0.048 NEXT 0.038 :INFO : DMIXM and Projections 0.497D-01 0.382D-01 :DIRP : |BROYD|= 0.937D-04 |PRATT|= 0.719D-04 ANGLE= 113.5 DEGREES :DIRB : |BROYD|= 0.184D-03 |PRATT|= 0.296D-03 ANGLE= 126.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170240 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482324 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432556 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.624084 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.227 0.000 0.000 367.227 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.227 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.227000000 partial forces ------- FeSe.scf0 -------- --------- :ITE386:386. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31461E+00 :EFG001: EFG = 0.46401 *10**21 V / m**2 V20 TOT/SRF= 0.40185 -0.05023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23201 0.00000 0.00000 -0.23201 0.00000 0.00000 0.00000 -0.23201 0.00000 0.00000 -0.23201 0.00000 0.00000 0.00000 0.46401 0.00000 0.00000 0.46401 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.42583 *10**21 V / m**2 V20 TOT/SRF= -3.83288 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21291 0.00000 0.00000 2.21291 0.00000 0.00000 0.00000 2.21291 0.00000 0.00000 2.21291 0.00000 0.00000 0.00000 -4.42583 0.00000 0.00000 -4.42583 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.530 0.000 0.000 1790.530 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488416E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488416E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460784E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460784E-03 :DEN : DENSITY INTEGRALS = -6223.864874 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65678 0.65105 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42510 -0.65678 -0.76832 v5,v5c,v5x 0.17189 0.65105 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67784 v5,v5c,v5x 0.07541 0.75324 -0.67784 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695743 -3.5695743 -3.5611002 -3.5611002 -3.5576809 :EIG00006: -3.5557999 -3.1243472 -3.1242868 -3.1238379 -3.1238170 :EIG00011: -3.1233419 -3.1233419 -3.1232943 -3.1232943 -3.1226063 :EIG00016: -3.1225630 -0.6613122 -0.5701011 -0.0390533 0.0789950 :EIG00021: 0.0954176 0.0954176 0.1522029 0.1592799 0.1592799 :EIG00026: 0.2852119 0.2877157 0.3303255 0.3454286 0.3454286 :EIG00031: 0.3793560 0.4271876 0.5277818 0.5277818 0.5880439 :EIG00036: 0.7363575 0.7983021 0.8923043 0.8923043 0.9149866 :EIG00041: 1.2863525 1.3448193 1.3572982 1.3694948 1.3755206 :EIG00046: 1.3795908 1.3795908 1.4297833 1.4672034 1.4672034 :EIG00051: 1.5864392 1.5864392 1.6774087 1.7094221 1.8900075 :EIG00056: 1.9657280 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082582 0.146873 2.00000000 :BAN00023: 23 0.101050 0.159490 2.00000000 :BAN00024: 24 0.121816 0.179477 2.00000000 :BAN00025: 25 0.157473 0.241603 2.00000000 :BAN00026: 26 0.202790 0.289046 2.00000000 :BAN00027: 27 0.223709 0.300838 2.00000000 :BAN00028: 28 0.225908 0.330326 1.99956186 :BAN00029: 29 0.269835 0.359292 1.92606538 :BAN00030: 30 0.269835 0.359292 1.85910640 :BAN00031: 31 0.307212 0.454314 0.11865789 :BAN00032: 32 0.307478 0.455523 0.09660847 :BAN00033: 33 0.393736 0.527782 0.00000000 :BAN00034: 34 0.393736 0.527782 0.00000000 :BAN00035: 35 0.588044 0.851745 0.00000000 :BAN00036: 36 0.695159 0.862243 0.00000000 :BAN00037: 37 0.771422 0.970806 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83014 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048851 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1825 0.0345 2.1281 4.3101 0.0000 1.3827 1.2356 1.2389 2.3252 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0516 0.3909 0.1033 6.1264 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.567850 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643874 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183910.0436 0.0108 0.7445 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0781 2.1694 0.0995 0.0618 0.2133 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.519798 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169399686 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5414773101 = 26.1919350605 sum_i Sigma_oo(i)*n(i)/2= 81.9661002375 *n/2= 81.9757702031 :EORB -0.651829089732 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460357338 Ry :2S 001: 2S -59.384956781 Ry :2PP001: 2P* -51.087092520 Ry :2P 001: 2P -50.169676712 Ry :3S 001: 3S -6.055844938 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.291 0.000 0.000 -1423.291 :1S 002: 1S -918.028405187 Ry :2S 002: 2S -117.294080171 Ry :2PP002: 2P* -105.141678623 Ry :2P 002: 2P -102.072296677 Ry :3S 002: 3S -14.906790565 Ry :3PP002: 3P* -10.751488234 Ry :3P 002: 3P -10.319926871 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801656 0.000000 14883.074841 14888.876497 :RTO002: 2 54.278935 0.000000 39112.309843 39166.588778 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145068 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479182 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6434770 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170240 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482324 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432556 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002238 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001978 :DIS : CHARGE DISTANCE ( 0.0002238 for atom 1 spin 1) 0.0002108 :BIG check (qbig,qrms,qtot) 0.746D-04 0.149D-03 0.211D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77563 DISTAN 0.834D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.310D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.234D+01 :INFO : Block 2 0.676D+00 :INFO : Block 3 0.126D+01 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 363 :INFO : Reduction 1.0270 Expected 0.0382 Next 0.0374 All 1.0241 :INFO : Bounds 0.486D-01 0.200D+00 0.268D+01 0.486D-01 :DIRM : MEMORY 8/8 RESCALE 3.532 RED 1.027 PRED 0.038 NEXT 0.037 :INFO : DMIXM and Projections 0.486D-01 0.374D-01 :DIRP : |BROYD|= 0.318D-05 |PRATT|= 0.723D-04 ANGLE= 137.8 DEGREES :DIRB : |BROYD|= 0.945D-05 |PRATT|= 0.296D-03 ANGLE= 151.6 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170239 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482324 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432556 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.624082 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.239 0.000 0.000 367.239 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.239 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.239000000 partial forces ------- FeSe.scf0 -------- --------- :ITE387:387. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31461E+00 :EFG001: EFG = 0.46400 *10**21 V / m**2 V20 TOT/SRF= 0.40183 -0.05023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23200 0.00000 0.00000 -0.23200 0.00000 0.00000 0.00000 -0.23200 0.00000 0.00000 -0.23200 0.00000 0.00000 0.00000 0.46400 0.00000 0.00000 0.46400 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.42571 *10**21 V / m**2 V20 TOT/SRF= -3.83278 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21286 0.00000 0.00000 2.21286 0.00000 0.00000 0.00000 2.21286 0.00000 0.00000 2.21286 0.00000 0.00000 0.00000 -4.42571 0.00000 0.00000 -4.42571 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.522 0.000 0.000 1790.522 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488437E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488437E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460789E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460789E-03 :DEN : DENSITY INTEGRALS = -6223.864879 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65678 0.65105 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42510 -0.65678 -0.76832 v5,v5c,v5x 0.17189 0.65105 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67784 v5,v5c,v5x 0.07541 0.75324 -0.67784 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695741 -3.5695741 -3.5611001 -3.5611001 -3.5576807 :EIG00006: -3.5557998 -3.1243472 -3.1242867 -3.1238379 -3.1238170 :EIG00011: -3.1233419 -3.1233419 -3.1232943 -3.1232943 -3.1226063 :EIG00016: -3.1225630 -0.6613121 -0.5701011 -0.0390533 0.0789951 :EIG00021: 0.0954177 0.0954177 0.1522030 0.1592799 0.1592799 :EIG00026: 0.2852120 0.2877157 0.3303256 0.3454287 0.3454287 :EIG00031: 0.3793561 0.4271876 0.5277819 0.5277819 0.5880440 :EIG00036: 0.7363576 0.7983022 0.8923043 0.8923043 0.9149867 :EIG00041: 1.2863524 1.3448192 1.3572982 1.3694948 1.3755206 :EIG00046: 1.3795909 1.3795909 1.4297833 1.4672034 1.4672034 :EIG00051: 1.5864391 1.5864391 1.6774086 1.7094222 1.8900075 :EIG00056: 1.9657280 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082582 0.146873 2.00000000 :BAN00023: 23 0.101050 0.159491 2.00000000 :BAN00024: 24 0.121816 0.179477 2.00000000 :BAN00025: 25 0.157473 0.241604 2.00000000 :BAN00026: 26 0.202790 0.289046 2.00000000 :BAN00027: 27 0.223709 0.300838 2.00000000 :BAN00028: 28 0.225908 0.330326 1.99956178 :BAN00029: 29 0.269836 0.359292 1.92606540 :BAN00030: 30 0.269836 0.359292 1.85910630 :BAN00031: 31 0.307213 0.454314 0.11865797 :BAN00032: 32 0.307478 0.455523 0.09660854 :BAN00033: 33 0.393736 0.527782 0.00000000 :BAN00034: 34 0.393736 0.527782 0.00000000 :BAN00035: 35 0.588044 0.851745 0.00000000 :BAN00036: 36 0.695159 0.862243 0.00000000 :BAN00037: 37 0.771422 0.970806 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83014 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048851 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1825 0.0345 2.1281 4.3101 0.0000 1.3827 1.2356 1.2389 2.3252 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0516 0.3909 0.1033 6.1264 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.567865 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643875 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183910.0436 0.0108 0.7445 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7290 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: 0.1028 0.0781 2.1694 0.0995 0.0618 0.2133 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.519774 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169396088 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5414773101 = 26.1919350605 sum_i Sigma_oo(i)*n(i)/2= 81.9661002375 *n/2= 81.9757702031 :EORB -0.651829089732 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460357348 Ry :2S 001: 2S -59.384956744 Ry :2PP001: 2P* -51.087092490 Ry :2P 001: 2P -50.169676681 Ry :3S 001: 3S -6.055844815 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.286 0.000 0.000 -1423.286 :1S 002: 1S -918.028405170 Ry :2S 002: 2S -117.294080152 Ry :2PP002: 2P* -105.141678604 Ry :2P 002: 2P -102.072296658 Ry :3S 002: 3S -14.906790560 Ry :3PP002: 3P* -10.751488229 Ry :3P 002: 3P -10.319926867 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801655 0.000000 14883.074847 14888.876501 :RTO002: 2 54.278934 0.000000 39112.309846 39166.588779 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145074 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479174 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6434774 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170239 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482324 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432556 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002243 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001982 :DIS : CHARGE DISTANCE ( 0.0002243 for atom 1 spin 1) 0.0002112 :BIG check (qbig,qrms,qtot) 0.748D-04 0.150D-03 0.211D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77564 DISTAN 0.836D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.311D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.233D+01 :INFO : Block 2 0.673D+00 :INFO : Block 3 0.128D+01 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 364 :INFO : Reduction 1.0018 Expected 0.0374 Next 0.0361 All 1.0018 :INFO : Bounds 0.485D-01 0.200D+00 0.277D+01 0.485D-01 :DIRM : MEMORY 8/8 RESCALE 3.530 RED 1.002 PRED 0.037 NEXT 0.036 :INFO : DMIXM and Projections 0.485D-01 0.361D-01 :DIRP : |BROYD|= 0.630D-04 |PRATT|= 0.723D-04 ANGLE= 34.9 DEGREES :DIRB : |BROYD|= 0.224D-03 |PRATT|= 0.296D-03 ANGLE= 28.0 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170290 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482318 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432537 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.624082 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.236 0.000 0.000 367.236 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.236 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.236000000 partial forces ------- FeSe.scf0 -------- --------- :ITE388:388. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.46431 *10**21 V / m**2 V20 TOT/SRF= 0.40211 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23216 0.00000 0.00000 -0.23216 0.00000 0.00000 0.00000 -0.23216 0.00000 0.00000 -0.23216 0.00000 0.00000 0.00000 0.46431 0.00000 0.00000 0.46431 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.42826 *10**21 V / m**2 V20 TOT/SRF= -3.83499 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21413 0.00000 0.00000 2.21413 0.00000 0.00000 0.00000 2.21413 0.00000 0.00000 2.21413 0.00000 0.00000 0.00000 -4.42826 0.00000 0.00000 -4.42826 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.742 0.000 0.000 1790.742 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488163E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488163E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460638E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460638E-03 :DEN : DENSITY INTEGRALS = -6223.864735 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65678 0.65105 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42511 -0.65678 -0.76832 v5,v5c,v5x 0.17190 0.65105 -0.47916 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67783 v5,v5c,v5x 0.07541 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695760 -3.5695760 -3.5611019 -3.5611019 -3.5576842 :EIG00006: -3.5558032 -3.1243485 -3.1242880 -3.1238392 -3.1238183 :EIG00011: -3.1233426 -3.1233426 -3.1232950 -3.1232950 -3.1226068 :EIG00016: -3.1225635 -0.6613135 -0.5701024 -0.0390542 0.0789931 :EIG00021: 0.0954154 0.0954154 0.1522007 0.1592783 0.1592783 :EIG00026: 0.2852095 0.2877141 0.3303233 0.3454264 0.3454264 :EIG00031: 0.3793545 0.4271885 0.5277808 0.5277808 0.5880429 :EIG00036: 0.7363560 0.7983012 0.8923035 0.8923035 0.9149859 :EIG00041: 1.2863534 1.3448202 1.3572978 1.3694950 1.3755208 :EIG00046: 1.3795889 1.3795889 1.4297823 1.4672040 1.4672040 :EIG00051: 1.5864399 1.5864399 1.6774095 1.7094209 1.8900073 :EIG00056: 1.9657279 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082580 0.146872 2.00000000 :BAN00023: 23 0.101048 0.159488 2.00000000 :BAN00024: 24 0.121814 0.179475 2.00000000 :BAN00025: 25 0.157471 0.241601 2.00000000 :BAN00026: 26 0.202787 0.289044 2.00000000 :BAN00027: 27 0.223707 0.300837 2.00000000 :BAN00028: 28 0.225905 0.330323 1.99956274 :BAN00029: 29 0.269833 0.359290 1.92606528 :BAN00030: 30 0.269833 0.359290 1.85910839 :BAN00031: 31 0.307210 0.454313 0.11865643 :BAN00032: 32 0.307475 0.455522 0.09660716 :BAN00033: 33 0.393734 0.527781 0.00000000 :BAN00034: 34 0.393734 0.527781 0.00000000 :BAN00035: 35 0.588043 0.851743 0.00000000 :BAN00036: 36 0.695159 0.862244 0.00000000 :BAN00037: 37 0.771422 0.970806 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83013 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048865 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1825 0.0345 2.1281 4.3101 0.0000 1.3827 1.2356 1.2389 2.3252 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0516 0.3909 0.1033 6.1264 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.567339 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643868 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183910.0436 0.0108 0.7445 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0781 2.1694 0.0995 0.0618 0.2133 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.519531 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169493865 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5414773101 = 26.1919350605 sum_i Sigma_oo(i)*n(i)/2= 81.9661002375 *n/2= 81.9757702031 :EORB -0.651829089732 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460358803 Ry :2S 001: 2S -59.384957497 Ry :2PP001: 2P* -51.087093288 Ry :2P 001: 2P -50.169677475 Ry :3S 001: 3S -6.055847143 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.414 0.000 0.000 -1423.414 :1S 002: 1S -918.028405076 Ry :2S 002: 2S -117.294080677 Ry :2PP002: 2P* -105.141679038 Ry :2P 002: 2P -102.072297104 Ry :3S 002: 3S -14.906791499 Ry :3PP002: 3P* -10.751489158 Ry :3P 002: 3P -10.319927797 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801677 0.000000 14883.074830 14888.876508 :RTO002: 2 54.278984 0.000000 39112.309830 39166.588814 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144918 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479320 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6434707 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170290 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482318 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432537 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002132 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001936 :DIS : CHARGE DISTANCE ( 0.0002132 for atom 1 spin 1) 0.0002034 :BIG check (qbig,qrms,qtot) 0.711D-04 0.144D-03 0.203D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77563 DISTAN 0.800D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.298D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.232D+01 :INFO : Block 2 0.670D+00 :INFO : Block 3 0.131D+01 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 365 :INFO : Reduction 0.9582 Expected 0.0361 Next 0.0376 All 0.9591 :INFO : Bounds 0.505D-01 0.200D+00 0.266D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 3.528 RED 0.958 PRED 0.036 NEXT 0.038 :INFO : DMIXM and Projections 0.505D-01 0.376D-01 :DIRP : |BROYD|= 0.562D-05 |PRATT|= 0.721D-04 ANGLE= 24.8 DEGREES :DIRB : |BROYD|= 0.247D-04 |PRATT|= 0.296D-03 ANGLE= 25.6 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170292 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482318 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432536 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.624086 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.328 0.000 0.000 367.328 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.328 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.328000000 partial forces ------- FeSe.scf0 -------- --------- :ITE389:389. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.46434 *10**21 V / m**2 V20 TOT/SRF= 0.40213 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23217 0.00000 0.00000 -0.23217 0.00000 0.00000 0.00000 -0.23217 0.00000 0.00000 -0.23217 0.00000 0.00000 0.00000 0.46434 0.00000 0.00000 0.46434 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.42851 *10**21 V / m**2 V20 TOT/SRF= -3.83520 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21426 0.00000 0.00000 2.21426 0.00000 0.00000 0.00000 2.21426 0.00000 0.00000 2.21426 0.00000 0.00000 0.00000 -4.42851 0.00000 0.00000 -4.42851 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.749 0.000 0.000 1790.749 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488163E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488163E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460617E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460617E-03 :DEN : DENSITY INTEGRALS = -6223.864736 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65678 0.65105 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42511 -0.65678 -0.76832 v5,v5c,v5x 0.17190 0.65105 -0.47916 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67783 v5,v5c,v5x 0.07541 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695761 -3.5695761 -3.5611020 -3.5611020 -3.5576844 :EIG00006: -3.5558034 -3.1243484 -3.1242880 -3.1238392 -3.1238183 :EIG00011: -3.1233425 -3.1233425 -3.1232949 -3.1232949 -3.1226067 :EIG00016: -3.1225635 -0.6613135 -0.5701024 -0.0390542 0.0789930 :EIG00021: 0.0954153 0.0954153 0.1522006 0.1592783 0.1592783 :EIG00026: 0.2852094 0.2877140 0.3303232 0.3454263 0.3454263 :EIG00031: 0.3793545 0.4271885 0.5277808 0.5277808 0.5880429 :EIG00036: 0.7363559 0.7983011 0.8923034 0.8923034 0.9149859 :EIG00041: 1.2863534 1.3448203 1.3572977 1.3694950 1.3755208 :EIG00046: 1.3795888 1.3795888 1.4297822 1.4672040 1.4672040 :EIG00051: 1.5864400 1.5864400 1.6774095 1.7094208 1.8900073 :EIG00056: 1.9657279 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082580 0.146872 2.00000000 :BAN00023: 23 0.101048 0.159488 2.00000000 :BAN00024: 24 0.121814 0.179475 2.00000000 :BAN00025: 25 0.157471 0.241601 2.00000000 :BAN00026: 26 0.202787 0.289044 2.00000000 :BAN00027: 27 0.223706 0.300837 2.00000000 :BAN00028: 28 0.225905 0.330323 1.99956264 :BAN00029: 29 0.269833 0.359290 1.92606537 :BAN00030: 30 0.269833 0.359290 1.85910844 :BAN00031: 31 0.307210 0.454313 0.11865642 :BAN00032: 32 0.307475 0.455522 0.09660712 :BAN00033: 33 0.393734 0.527781 0.00000000 :BAN00034: 34 0.393734 0.527781 0.00000000 :BAN00035: 35 0.588043 0.851743 0.00000000 :BAN00036: 36 0.695159 0.862244 0.00000000 :BAN00037: 37 0.771422 0.970806 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83013 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048866 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4382 6.1825 0.0345 2.1281 4.3101 0.0000 1.3827 1.2356 1.2389 2.3252 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0516 0.3909 0.1033 6.1264 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.567272 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643868 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183910.0436 0.0108 0.7445 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7291 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: 0.1028 0.0781 2.1694 0.0995 0.0618 0.2133 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.519536 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169495628 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5414773101 = 26.1919350605 sum_i Sigma_oo(i)*n(i)/2= 81.9661002375 *n/2= 81.9757702031 :EORB -0.651829089732 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460359114 Ry :2S 001: 2S -59.384957586 Ry :2PP001: 2P* -51.087093401 Ry :2P 001: 2P -50.169677586 Ry :3S 001: 3S -6.055847220 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.418 0.000 0.000 -1423.418 :1S 002: 1S -918.028404741 Ry :2S 002: 2S -117.294080449 Ry :2PP002: 2P* -105.141678793 Ry :2P 002: 2P -102.072296862 Ry :3S 002: 3S -14.906791436 Ry :3PP002: 3P* -10.751489095 Ry :3P 002: 3P -10.319927736 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801679 0.000000 14883.074841 14888.876520 :RTO002: 2 54.278985 0.000000 39112.309830 39166.588815 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144910 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479326 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6434704 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170292 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482318 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432536 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002127 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001934 :DIS : CHARGE DISTANCE ( 0.0002127 for atom 1 spin 1) 0.0002031 :BIG check (qbig,qrms,qtot) 0.709D-04 0.144D-03 0.203D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77563 DISTAN 0.797D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.297D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.248D+01 :INFO : Block 2 0.668D+00 :INFO : Block 3 0.130D+01 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 366 :INFO : Reduction 0.9961 Expected 0.0376 Next 0.1799 All 0.9959 :INFO : Bounds 0.508D-01 0.200D+00 0.556D+00 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 3.780 RED 0.996 PRED 0.038 NEXT 0.180 :INFO : DMIXM and Projections 0.508D-01 0.180D+00 :DIRP : |BROYD|= 0.149D-02 |PRATT|= 0.772D-04 ANGLE= 28.5 DEGREES :DIRB : |BROYD|= 0.529D-02 |PRATT|= 0.297D-03 ANGLE= 24.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170467 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482206 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432560 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.624086 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.331 0.000 0.000 367.331 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.331 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.331000000 partial forces ------- FeSe.scf0 -------- --------- :ITE390:390. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31457E+00 :EFG001: EFG = 0.47205 *10**21 V / m**2 V20 TOT/SRF= 0.40881 -0.05039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23603 0.00000 0.00000 -0.23603 0.00000 0.00000 0.00000 -0.23603 0.00000 0.00000 -0.23603 0.00000 0.00000 0.00000 0.47205 0.00000 0.00000 0.47205 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.48900 *10**21 V / m**2 V20 TOT/SRF= -3.88759 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.24450 0.00000 0.00000 2.24450 0.00000 0.00000 0.00000 2.24450 0.00000 0.00000 2.24450 0.00000 0.00000 0.00000 -4.48900 0.00000 0.00000 -4.48900 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1792.838 0.000 0.000 1792.838 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482759E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5482759E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4456950E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4456950E-03 :DEN : DENSITY INTEGRALS = -6223.864640 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65686 0.65113 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42518 -0.65686 -0.76832 v5,v5c,v5x 0.17196 0.65113 -0.47917 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5696001 -3.5696001 -3.5611259 -3.5611259 -3.5577463 :EIG00006: -3.5558653 -3.1243403 -3.1242798 -3.1238312 -3.1238103 :EIG00011: -3.1233209 -3.1233209 -3.1232733 -3.1232733 -3.1225801 :EIG00016: -3.1225368 -0.6613217 -0.5701086 -0.0390649 0.0789692 :EIG00021: 0.0953856 0.0953856 0.1521752 0.1592620 0.1592620 :EIG00026: 0.2851694 0.2876870 0.3302928 0.3453911 0.3453911 :EIG00031: 0.3793412 0.4272054 0.5277681 0.5277681 0.5880359 :EIG00036: 0.7363382 0.7982860 0.8922943 0.8922943 0.9149759 :EIG00041: 1.2863685 1.3448346 1.3572948 1.3695019 1.3755227 :EIG00046: 1.3795662 1.3795662 1.4297732 1.4672166 1.4672166 :EIG00051: 1.5864540 1.5864540 1.6774281 1.7094041 1.8900135 :EIG00056: 1.9657286 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082554 0.146859 2.00000000 :BAN00023: 23 0.101032 0.159463 2.00000000 :BAN00024: 24 0.121788 0.179452 2.00000000 :BAN00025: 25 0.157455 0.241572 2.00000000 :BAN00026: 26 0.202754 0.289002 2.00000000 :BAN00027: 27 0.223677 0.300821 2.00000000 :BAN00028: 28 0.225863 0.330293 1.99956279 :BAN00029: 29 0.269789 0.359254 1.92606909 :BAN00030: 30 0.269789 0.359254 1.85913315 :BAN00031: 31 0.307165 0.454300 0.11863760 :BAN00032: 32 0.307430 0.455509 0.09658457 :BAN00033: 33 0.393709 0.527768 0.00000000 :BAN00034: 34 0.393709 0.527768 0.00000000 :BAN00035: 35 0.588036 0.851725 0.00000000 :BAN00036: 36 0.695156 0.862250 0.00000000 :BAN00037: 37 0.771430 0.970799 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83010 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049110 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4383 6.1827 0.0345 2.1281 4.3102 0.0000 1.3828 1.2356 1.2388 2.3255 0.0000 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: 0.0621 -0.6220 6.0474 -3.5329 0.0562 -0.6167 0.0065 -0.7525 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: 0.3218 0.0516 0.3909 0.1033 6.1266 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.554948 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643732 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0436 0.0108 0.7444 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3003 -0.5912 0.0145 -0.6868 9.9819 -3.1235 0.0002 -2.7293 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: 0.1029 0.0781 2.1692 0.0995 0.0618 0.2132 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.514829 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170194531 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5414773101 = 26.1919350605 sum_i Sigma_oo(i)*n(i)/2= 81.9661002375 *n/2= 81.9757702031 :EORB -0.651829089732 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460380826 Ry :2S 001: 2S -59.384972845 Ry :2PP001: 2P* -51.087108911 Ry :2P 001: 2P -50.169693076 Ry :3S 001: 3S -6.055883135 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.627 0.000 0.000 -1424.627 :1S 002: 1S -918.028359319 Ry :2S 002: 2S -117.294046627 Ry :2PP002: 2P* -105.141643109 Ry :2P 002: 2P -102.072261436 Ry :3S 002: 3S -14.906773517 Ry :3PP002: 3P* -10.751471192 Ry :3P 002: 3P -10.319910102 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.802009 0.000000 14883.074376 14888.876385 :RTO002: 2 54.279293 0.000000 39112.309058 39166.588350 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142735 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481772 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433346 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170467 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482206 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432560 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000611 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000800 :DIS : CHARGE DISTANCE ( 0.0000800 for atom 2 spin 1) 0.0000705 :BIG check (qbig,qrms,qtot) 0.267D-04 0.503D-04 0.705D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77548 DISTAN 0.295D-03 % :CHARG: CLM CHARGE TOTAL 3.20606 DISTAN 0.418D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.230D+01 :INFO : Block 2 0.691D+00 :INFO : Block 3 0.118D+01 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 367 :INFO : Reduction 0.2796 Expected 0.1799 Next 0.9790 All 0.1629 :INFO : Bounds 0.102D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.467 RED 0.280 PRED 0.180 NEXT 0.979 :INFO : DMIXM and Projections 0.102D+00 0.979D+00 :DIRP : |BROYD|= 0.721D-04 |PRATT|= 0.524D-04 ANGLE= 15.8 DEGREES :DIRB : |BROYD|= 0.173D-03 |PRATT|= 0.962D-04 ANGLE= 43.2 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170442 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482148 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432631 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.624138 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 368.211 0.000 0.000 368.211 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 368.211 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 368.211000000 partial forces ------- FeSe.scf0 -------- --------- :ITE391:391. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31457E+00 :EFG001: EFG = 0.47294 *10**21 V / m**2 V20 TOT/SRF= 0.40958 -0.05039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23647 0.00000 0.00000 -0.23647 0.00000 0.00000 0.00000 -0.23647 0.00000 0.00000 -0.23647 0.00000 0.00000 0.00000 0.47294 0.00000 0.00000 0.47294 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.48791 *10**21 V / m**2 V20 TOT/SRF= -3.88665 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.24396 0.00000 0.00000 2.24396 0.00000 0.00000 0.00000 2.24396 0.00000 0.00000 2.24396 0.00000 0.00000 0.00000 -4.48791 0.00000 0.00000 -4.48791 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1792.665 0.000 0.000 1792.665 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483328E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483328E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457015E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457015E-03 :DEN : DENSITY INTEGRALS = -6223.864882 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65686 0.65113 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42518 -0.65686 -0.76832 v5,v5c,v5x 0.17196 0.65113 -0.47917 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5696004 -3.5696004 -3.5611262 -3.5611262 -3.5577462 :EIG00006: -3.5558652 -3.1243363 -3.1242759 -3.1238273 -3.1238064 :EIG00011: -3.1233172 -3.1233172 -3.1232696 -3.1232696 -3.1225766 :EIG00016: -3.1225333 -0.6613196 -0.5701063 -0.0390641 0.0789698 :EIG00021: 0.0953864 0.0953864 0.1521749 0.1592633 0.1592633 :EIG00026: 0.2851694 0.2876870 0.3302926 0.3453912 0.3453912 :EIG00031: 0.3793405 0.4272059 0.5277690 0.5277690 0.5880367 :EIG00036: 0.7363386 0.7982868 0.8922949 0.8922949 0.9149772 :EIG00041: 1.2863690 1.3448346 1.3572962 1.3695028 1.3755229 :EIG00046: 1.3795667 1.3795667 1.4297745 1.4672173 1.4672173 :EIG00051: 1.5864545 1.5864545 1.6774257 1.7094052 1.8900127 :EIG00056: 1.9657290 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082555 0.146860 2.00000000 :BAN00023: 23 0.101032 0.159462 2.00000000 :BAN00024: 24 0.121789 0.179453 2.00000000 :BAN00025: 25 0.157456 0.241572 2.00000000 :BAN00026: 26 0.202754 0.289002 2.00000000 :BAN00027: 27 0.223677 0.300821 2.00000000 :BAN00028: 28 0.225863 0.330293 1.99956316 :BAN00029: 29 0.269789 0.359254 1.92606798 :BAN00030: 30 0.269789 0.359254 1.85913359 :BAN00031: 31 0.307165 0.454301 0.11863601 :BAN00032: 32 0.307430 0.455510 0.09658314 :BAN00033: 33 0.393709 0.527769 0.00000000 :BAN00034: 34 0.393709 0.527769 0.00000000 :BAN00035: 35 0.588037 0.851727 0.00000000 :BAN00036: 36 0.695156 0.862251 0.00000000 :BAN00037: 37 0.771430 0.970800 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83010 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42118 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050551 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1844 0.0345 2.1280 4.3101 0.0000 1.3839 1.2367 1.2381 2.3257 0.0000 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: 0.0621 -0.6220 6.0474 -3.5329 0.0562 -0.6167 0.0065 -0.7525 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: 0.3217 0.0515 0.3907 0.1032 6.1282 0.2522 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.529486 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.642755 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.182810.0437 0.0108 0.7439 1.4389 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3003 -0.5912 0.0145 -0.6868 9.9819 -3.1234 0.0002 -2.7292 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: 0.1028 0.0779 2.1682 0.0995 0.0618 0.2129 0.0105 0.2521 :VZZ002: EFG INSIDE SPHERE 2 = -4.451158 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.172236887 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5818579456 = 26.1959307879 sum_i Sigma_oo(i)*n(i)/2= 81.992022592 *n/2= 82.0346534159 :EORB -0.65454891867 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460375302 Ry :2S 001: 2S -59.384971436 Ry :2PP001: 2P* -51.087107013 Ry :2P 001: 2P -50.169691222 Ry :3S 001: 3S -6.055883310 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.510 0.000 0.000 -1424.510 :1S 002: 1S -918.028358272 Ry :2S 002: 2S -117.294044447 Ry :2PP002: 2P* -105.141641122 Ry :2P 002: 2P -102.072259423 Ry :3S 002: 3S -14.906769715 Ry :3PP002: 3P* -10.751467406 Ry :3P 002: 3P -10.319906298 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801645 0.000000 14883.074326 14888.875971 :RTO002: 2 54.278711 0.000000 39112.309143 39166.587854 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6133462 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0496180 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6423575 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170442 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482148 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432631 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009884 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008140 :DIS : CHARGE DISTANCE ( 0.0009884 for atom 1 spin 1) 0.0009012 :BIG check (qbig,qrms,qtot) 0.329D-03 0.640D-03 0.901D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77552 DISTAN 0.140D-02 % :CHARG: CLM CHARGE TOTAL 3.20606 DISTAN 0.580D-02 % :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Block 1 0.232D+01 :INFO : Block 2 0.701D+00 :INFO : Block 3 0.113D+01 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 368 :INFO : Reduction 10.3670 Expected 0.9790 Next 0.0689 All 11.9106 :INFO : Bounds 0.508D-01 0.200D+00 0.145D+01 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 3.471 RED 10.367 PRED 0.979 NEXT 0.069 :INFO : DMIXM and Projections 0.508D-01 0.689D-01 :DIRP : |BROYD|= 0.826D-04 |PRATT|= 0.125D-03 ANGLE= 50.6 DEGREES :DIRB : |BROYD|= 0.303D-03 |PRATT|= 0.573D-03 ANGLE= 66.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170403 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482220 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432579 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628995 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 368.155 0.000 0.000 368.155 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 368.155 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 368.155000000 partial forces ------- FeSe.scf0 -------- --------- :ITE392:392. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31457E+00 :EFG001: EFG = 0.47174 *10**21 V / m**2 V20 TOT/SRF= 0.40854 -0.05038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23587 0.00000 0.00000 -0.23587 0.00000 0.00000 0.00000 -0.23587 0.00000 0.00000 -0.23587 0.00000 0.00000 0.00000 0.47174 0.00000 0.00000 0.47174 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.48421 *10**21 V / m**2 V20 TOT/SRF= -3.88344 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.24211 0.00000 0.00000 2.24211 0.00000 0.00000 0.00000 2.24211 0.00000 0.00000 2.24211 0.00000 0.00000 0.00000 -4.48421 0.00000 0.00000 -4.48421 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1792.567 0.000 0.000 1792.567 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483391E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483391E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457232E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457232E-03 :DEN : DENSITY INTEGRALS = -6223.864848 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65685 0.65113 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42517 -0.65685 -0.76832 v5,v5c,v5x 0.17195 0.65113 -0.47917 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695948 -3.5695948 -3.5611205 -3.5611205 -3.5577379 :EIG00006: -3.5558570 -3.1243406 -3.1242802 -3.1238316 -3.1238107 :EIG00011: -3.1233223 -3.1233223 -3.1232748 -3.1232748 -3.1225820 :EIG00016: -3.1225387 -0.6613204 -0.5701074 -0.0390634 0.0789728 :EIG00021: 0.0953898 0.0953898 0.1521800 0.1592645 0.1592645 :EIG00026: 0.2851752 0.2876913 0.3302983 0.3453963 0.3453963 :EIG00031: 0.3793455 0.4272042 0.5277705 0.5277705 0.5880369 :EIG00036: 0.7363410 0.7982882 0.8922956 0.8922956 0.9149774 :EIG00041: 1.2863675 1.3448334 1.3572954 1.3695018 1.3755227 :EIG00046: 1.3795690 1.3795690 1.4297744 1.4672157 1.4672157 :EIG00051: 1.5864529 1.5864529 1.6774260 1.7094062 1.8900128 :EIG00056: 1.9657295 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082558 0.146861 2.00000000 :BAN00023: 23 0.101035 0.159467 2.00000000 :BAN00024: 24 0.121792 0.179455 2.00000000 :BAN00025: 25 0.157458 0.241577 2.00000000 :BAN00026: 26 0.202759 0.289008 2.00000000 :BAN00027: 27 0.223682 0.300824 2.00000000 :BAN00028: 28 0.225869 0.330298 1.99956192 :BAN00029: 29 0.269796 0.359259 1.92607219 :BAN00030: 30 0.269796 0.359259 1.85913291 :BAN00031: 31 0.307171 0.454303 0.11864328 :BAN00032: 32 0.307437 0.455512 0.09658969 :BAN00033: 33 0.393714 0.527771 0.00000000 :BAN00034: 34 0.393714 0.527771 0.00000000 :BAN00035: 35 0.588037 0.851728 0.00000000 :BAN00036: 36 0.695157 0.862250 0.00000000 :BAN00037: 37 0.771429 0.970800 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83011 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42118 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050509 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1843 0.0345 2.1280 4.3101 0.0000 1.3839 1.2367 1.2381 2.3257 0.0000 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: 0.0621 -0.6220 6.0474 -3.5329 0.0562 -0.6167 0.0065 -0.7525 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: 0.3217 0.0515 0.3907 0.1032 6.1282 0.2522 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.530377 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.642779 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.182810.0437 0.0108 0.7439 1.4389 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3003 -0.5912 0.0145 -0.6868 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0779 2.1683 0.0995 0.0618 0.2129 0.0105 0.2521 :VZZ002: EFG INSIDE SPHERE 2 = -4.451601 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.172179996 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5818579456 = 26.1959307879 sum_i Sigma_oo(i)*n(i)/2= 81.992022592 *n/2= 82.0346534159 :EORB -0.65454891867 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460372154 Ry :2S 001: 2S -59.384966297 Ry :2PP001: 2P* -51.087102133 Ry :2P 001: 2P -50.169686319 Ry :3S 001: 3S -6.055876744 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.466 0.000 0.000 -1424.466 :1S 002: 1S -918.028364645 Ry :2S 002: 2S -117.294050340 Ry :2PP002: 2P* -105.141647094 Ry :2P 002: 2P -102.072265384 Ry :3S 002: 3S -14.906774679 Ry :3PP002: 3P* -10.751472356 Ry :3P 002: 3P -10.319911225 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801602 0.000000 14883.074377 14888.875979 :RTO002: 2 54.278734 0.000000 39112.309171 39166.587906 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6133813 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0495759 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6423820 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170403 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482220 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432579 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009543 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007881 :DIS : CHARGE DISTANCE ( 0.0009543 for atom 1 spin 1) 0.0008712 :BIG check (qbig,qrms,qtot) 0.318D-03 0.619D-03 0.871D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77551 DISTAN 0.135D-02 % :CHARG: CLM CHARGE TOTAL 3.20606 DISTAN 0.557D-02 % :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Block 1 0.235D+01 :INFO : Block 2 0.711D+00 :INFO : Block 3 0.109D+01 :INFO : Dynamic rescale 0.348D+01 :INFO : Number of Memory Steps 8 Skipping 369 :INFO : Reduction 0.9599 Expected 0.0689 Next 0.0719 All 0.9609 :INFO : Bounds 0.528D-01 0.200D+00 0.139D+01 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 3.484 RED 0.960 PRED 0.069 NEXT 0.072 :INFO : DMIXM and Projections 0.528D-01 0.719D-01 :DIRP : |BROYD|= 0.109D-04 |PRATT|= 0.125D-03 ANGLE= 108.8 DEGREES :DIRB : |BROYD|= 0.212D-04 |PRATT|= 0.573D-03 ANGLE= 106.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170415 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482209 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432583 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628986 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 368.101 0.000 0.000 368.101 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 368.101 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 368.101000000 partial forces ------- FeSe.scf0 -------- --------- :ITE393:393. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31457E+00 :EFG001: EFG = 0.47175 *10**21 V / m**2 V20 TOT/SRF= 0.40855 -0.05038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23588 0.00000 0.00000 -0.23588 0.00000 0.00000 0.00000 -0.23588 0.00000 0.00000 -0.23588 0.00000 0.00000 0.00000 0.47175 0.00000 0.00000 0.47175 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.48423 *10**21 V / m**2 V20 TOT/SRF= -3.88345 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.24211 0.00000 0.00000 2.24211 0.00000 0.00000 0.00000 2.24211 0.00000 0.00000 2.24211 0.00000 0.00000 0.00000 -4.48423 0.00000 0.00000 -4.48423 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1792.574 0.000 0.000 1792.574 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483511E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483511E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457205E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457205E-03 :DEN : DENSITY INTEGRALS = -6223.864811 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65685 0.65113 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42517 -0.65685 -0.76832 v5,v5c,v5x 0.17195 0.65113 -0.47917 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695955 -3.5695955 -3.5611212 -3.5611212 -3.5577388 :EIG00006: -3.5558578 -3.1243405 -3.1242801 -3.1238314 -3.1238105 :EIG00011: -3.1233222 -3.1233222 -3.1232746 -3.1232746 -3.1225818 :EIG00016: -3.1225385 -0.6613204 -0.5701075 -0.0390635 0.0789725 :EIG00021: 0.0953894 0.0953894 0.1521794 0.1592642 0.1592642 :EIG00026: 0.2851746 0.2876908 0.3302976 0.3453958 0.3453958 :EIG00031: 0.3793448 0.4272042 0.5277703 0.5277703 0.5880368 :EIG00036: 0.7363406 0.7982880 0.8922955 0.8922955 0.9149773 :EIG00041: 1.2863675 1.3448333 1.3572954 1.3695018 1.3755227 :EIG00046: 1.3795687 1.3795687 1.4297744 1.4672157 1.4672157 :EIG00051: 1.5864529 1.5864529 1.6774256 1.7094061 1.8900125 :EIG00056: 1.9657294 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082558 0.146861 2.00000000 :BAN00023: 23 0.101034 0.159467 2.00000000 :BAN00024: 24 0.121792 0.179455 2.00000000 :BAN00025: 25 0.157457 0.241577 2.00000000 :BAN00026: 26 0.202759 0.289008 2.00000000 :BAN00027: 27 0.223681 0.300823 2.00000000 :BAN00028: 28 0.225868 0.330298 1.99956246 :BAN00029: 29 0.269795 0.359259 1.92607195 :BAN00030: 30 0.269795 0.359259 1.85913335 :BAN00031: 31 0.307171 0.454302 0.11864292 :BAN00032: 32 0.307436 0.455512 0.09658932 :BAN00033: 33 0.393713 0.527770 0.00000000 :BAN00034: 34 0.393713 0.527770 0.00000000 :BAN00035: 35 0.588037 0.851727 0.00000000 :BAN00036: 36 0.695157 0.862250 0.00000000 :BAN00037: 37 0.771429 0.970800 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83011 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42118 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050513 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1843 0.0345 2.1280 4.3101 0.0000 1.3839 1.2367 1.2381 2.3257 0.0000 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: 0.0621 -0.6220 6.0474 -3.5329 0.0562 -0.6167 0.0065 -0.7525 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: 0.3217 0.0515 0.3907 0.1032 6.1282 0.2522 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.530334 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.642778 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.182810.0437 0.0108 0.7439 1.4389 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3003 -0.5912 0.0145 -0.6868 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0779 2.1683 0.0995 0.0618 0.2129 0.0105 0.2521 :VZZ002: EFG INSIDE SPHERE 2 = -4.451577 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.172195777 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5818579456 = 26.1959307879 sum_i Sigma_oo(i)*n(i)/2= 81.992022592 *n/2= 82.0346534159 :EORB -0.65454891867 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460374253 Ry :2S 001: 2S -59.384967652 Ry :2PP001: 2P* -51.087103586 Ry :2P 001: 2P -50.169687763 Ry :3S 001: 3S -6.055877505 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.470 0.000 0.000 -1424.470 :1S 002: 1S -918.028364031 Ry :2S 002: 2S -117.294049930 Ry :2PP002: 2P* -105.141646653 Ry :2P 002: 2P -102.072264947 Ry :3S 002: 3S -14.906774505 Ry :3PP002: 3P* -10.751472181 Ry :3P 002: 3P -10.319911052 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801605 0.000000 14883.074439 14888.876044 :RTO002: 2 54.278735 0.000000 39112.309192 39166.587926 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6133775 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0495795 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6423802 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170415 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482209 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432583 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009573 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007901 :DIS : CHARGE DISTANCE ( 0.0009573 for atom 1 spin 1) 0.0008737 :BIG check (qbig,qrms,qtot) 0.319D-03 0.621D-03 0.874D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77551 DISTAN 0.135D-02 % :CHARG: CLM CHARGE TOTAL 3.20606 DISTAN 0.559D-02 % :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Block 1 0.237D+01 :INFO : Block 2 0.721D+00 :INFO : Block 3 0.106D+01 :INFO : Dynamic rescale 0.350D+01 :INFO : Number of Memory Steps 8 Skipping 370 :INFO : Reduction 1.0030 Expected 0.0719 Next 0.0716 All 1.0030 :INFO : Bounds 0.527D-01 0.200D+00 0.140D+01 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 3.499 RED 1.003 PRED 0.072 NEXT 0.072 :INFO : DMIXM and Projections 0.527D-01 0.716D-01 :DIRP : |BROYD|= 0.280D-04 |PRATT|= 0.126D-03 ANGLE= 91.3 DEGREES :DIRB : |BROYD|= 0.479D-04 |PRATT|= 0.573D-03 ANGLE= 92.0 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170436 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482201 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432581 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628987 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 368.104 0.000 0.000 368.104 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 368.104 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 368.104000000 partial forces ------- FeSe.scf0 -------- --------- :ITE394:394. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31457E+00 :EFG001: EFG = 0.47146 *10**21 V / m**2 V20 TOT/SRF= 0.40830 -0.05038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23573 0.00000 0.00000 -0.23573 0.00000 0.00000 0.00000 -0.23573 0.00000 0.00000 -0.23573 0.00000 0.00000 0.00000 0.47146 0.00000 0.00000 0.47146 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.48387 *10**21 V / m**2 V20 TOT/SRF= -3.88315 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.24194 0.00000 0.00000 2.24194 0.00000 0.00000 0.00000 2.24194 0.00000 0.00000 2.24194 0.00000 0.00000 0.00000 -4.48387 0.00000 0.00000 -4.48387 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1792.584 0.000 0.000 1792.584 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483801E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483801E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457148E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457148E-03 :DEN : DENSITY INTEGRALS = -6223.864696 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65685 0.65113 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42517 -0.65685 -0.76832 v5,v5c,v5x 0.17195 0.65113 -0.47917 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695960 -3.5695960 -3.5611218 -3.5611218 -3.5577392 :EIG00006: -3.5558582 -3.1243412 -3.1242808 -3.1238321 -3.1238112 :EIG00011: -3.1233230 -3.1233230 -3.1232754 -3.1232754 -3.1225827 :EIG00016: -3.1225394 -0.6613210 -0.5701081 -0.0390638 0.0789721 :EIG00021: 0.0953889 0.0953889 0.1521791 0.1592638 0.1592638 :EIG00026: 0.2851742 0.2876904 0.3302972 0.3453955 0.3453955 :EIG00031: 0.3793443 0.4272038 0.5277698 0.5277698 0.5880363 :EIG00036: 0.7363402 0.7982877 0.8922953 0.8922953 0.9149771 :EIG00041: 1.2863672 1.3448329 1.3572950 1.3695016 1.3755225 :EIG00046: 1.3795684 1.3795684 1.4297742 1.4672154 1.4672154 :EIG00051: 1.5864526 1.5864526 1.6774250 1.7094059 1.8900120 :EIG00056: 1.9657292 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082557 0.146860 2.00000000 :BAN00023: 23 0.101034 0.159466 2.00000000 :BAN00024: 24 0.121791 0.179454 2.00000000 :BAN00025: 25 0.157457 0.241576 2.00000000 :BAN00026: 26 0.202758 0.289007 2.00000000 :BAN00027: 27 0.223681 0.300823 2.00000000 :BAN00028: 28 0.225868 0.330297 1.99956286 :BAN00029: 29 0.269795 0.359258 1.92607183 :BAN00030: 30 0.269795 0.359258 1.85913312 :BAN00031: 31 0.307170 0.454302 0.11864288 :BAN00032: 32 0.307436 0.455511 0.09658931 :BAN00033: 33 0.393713 0.527770 0.00000000 :BAN00034: 34 0.393713 0.527770 0.00000000 :BAN00035: 35 0.588036 0.851727 0.00000000 :BAN00036: 36 0.695157 0.862250 0.00000000 :BAN00037: 37 0.771429 0.970800 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83011 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42118 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050513 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1843 0.0345 2.1280 4.3101 0.0000 1.3839 1.2367 1.2381 2.3257 0.0000 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: 0.0621 -0.6220 6.0474 -3.5329 0.0562 -0.6167 0.0065 -0.7525 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: 0.3217 0.0515 0.3907 0.1032 6.1282 0.2522 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.530389 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.642778 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.182810.0437 0.0108 0.7439 1.4389 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3003 -0.5912 0.0145 -0.6868 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0779 2.1683 0.0995 0.0618 0.2129 0.0105 0.2521 :VZZ002: EFG INSIDE SPHERE 2 = -4.451586 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.172229052 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5818579456 = 26.1959307879 sum_i Sigma_oo(i)*n(i)/2= 81.992022592 *n/2= 82.0346534159 :EORB -0.65454891867 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460379526 Ry :2S 001: 2S -59.384970056 Ry :2PP001: 2P* -51.087106358 Ry :2P 001: 2P -50.169690501 Ry :3S 001: 3S -6.055877999 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.482 0.000 0.000 -1424.482 :1S 002: 1S -918.028363758 Ry :2S 002: 2S -117.294050215 Ry :2PP002: 2P* -105.141646851 Ry :2P 002: 2P -102.072265157 Ry :3S 002: 3S -14.906775310 Ry :3PP002: 3P* -10.751472978 Ry :3P 002: 3P -10.319911854 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801603 0.000000 14883.074627 14888.876230 :RTO002: 2 54.278746 0.000000 39112.309248 39166.587994 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6133758 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0495795 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6423811 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170436 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482201 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432581 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009571 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007894 :DIS : CHARGE DISTANCE ( 0.0009571 for atom 1 spin 1) 0.0008733 :BIG check (qbig,qrms,qtot) 0.319D-03 0.620D-03 0.873D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77552 DISTAN 0.135D-02 % :CHARG: CLM CHARGE TOTAL 3.20606 DISTAN 0.559D-02 % :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Block 1 0.240D+01 :INFO : Block 2 0.731D+00 :INFO : Block 3 0.102D+01 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 371 :INFO : Reduction 0.9999 Expected 0.0716 Next 0.0712 All 1.0001 :INFO : Bounds 0.526D-01 0.200D+00 0.140D+01 0.526D-01 :DIRM : MEMORY 8/8 RESCALE 3.516 RED 1.000 PRED 0.072 NEXT 0.071 :INFO : DMIXM and Projections 0.526D-01 0.712D-01 :DIRP : |BROYD|= 0.201D-04 |PRATT|= 0.126D-03 ANGLE= 85.8 DEGREES :DIRB : |BROYD|= 0.550D-04 |PRATT|= 0.573D-03 ANGLE= 97.9 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170395 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482191 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432612 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628986 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 368.102 0.000 0.000 368.102 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 368.102 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 368.102000000 partial forces ------- FeSe.scf0 -------- --------- :ITE395:395. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31457E+00 :EFG001: EFG = 0.47119 *10**21 V / m**2 V20 TOT/SRF= 0.40807 -0.05037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23560 0.00000 0.00000 -0.23560 0.00000 0.00000 0.00000 -0.23560 0.00000 0.00000 -0.23560 0.00000 0.00000 0.00000 0.47119 0.00000 0.00000 0.47119 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.48321 *10**21 V / m**2 V20 TOT/SRF= -3.88257 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.24160 0.00000 0.00000 2.24160 0.00000 0.00000 0.00000 2.24160 0.00000 0.00000 2.24160 0.00000 0.00000 0.00000 -4.48321 0.00000 0.00000 -4.48321 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1792.502 0.000 0.000 1792.502 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483910E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483910E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457175E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457175E-03 :DEN : DENSITY INTEGRALS = -6223.864725 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65685 0.65112 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42517 -0.65685 -0.76831 v5,v5c,v5x 0.17195 0.65112 -0.47917 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695968 -3.5695968 -3.5611226 -3.5611226 -3.5577393 :EIG00006: -3.5558584 -3.1243398 -3.1242794 -3.1238307 -3.1238098 :EIG00011: -3.1233217 -3.1233217 -3.1232741 -3.1232741 -3.1225815 :EIG00016: -3.1225382 -0.6613201 -0.5701071 -0.0390636 0.0789721 :EIG00021: 0.0953893 0.0953893 0.1521787 0.1592643 0.1592643 :EIG00026: 0.2851741 0.2876902 0.3302966 0.3453953 0.3453953 :EIG00031: 0.3793435 0.4272036 0.5277700 0.5277700 0.5880367 :EIG00036: 0.7363403 0.7982877 0.8922954 0.8922954 0.9149773 :EIG00041: 1.2863670 1.3448324 1.3572953 1.3695016 1.3755223 :EIG00046: 1.3795687 1.3795687 1.4297747 1.4672154 1.4672154 :EIG00051: 1.5864524 1.5864524 1.6774246 1.7094062 1.8900121 :EIG00056: 1.9657290 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082558 0.146861 2.00000000 :BAN00023: 23 0.101034 0.159466 2.00000000 :BAN00024: 24 0.121792 0.179455 2.00000000 :BAN00025: 25 0.157457 0.241576 2.00000000 :BAN00026: 26 0.202758 0.289007 2.00000000 :BAN00027: 27 0.223681 0.300823 2.00000000 :BAN00028: 28 0.225868 0.330297 1.99956424 :BAN00029: 29 0.269794 0.359258 1.92607104 :BAN00030: 30 0.269794 0.359258 1.85913307 :BAN00031: 31 0.307170 0.454302 0.11864259 :BAN00032: 32 0.307435 0.455511 0.09658906 :BAN00033: 33 0.393712 0.527770 0.00000000 :BAN00034: 34 0.393712 0.527770 0.00000000 :BAN00035: 35 0.588037 0.851728 0.00000000 :BAN00036: 36 0.695156 0.862250 0.00000000 :BAN00037: 37 0.771429 0.970800 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83011 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42118 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050516 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1843 0.0345 2.1280 4.3101 0.0000 1.3839 1.2367 1.2381 2.3257 0.0000 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: 0.0621 -0.6220 6.0474 -3.5329 0.0562 -0.6167 0.0065 -0.7525 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: 0.3217 0.0515 0.3907 0.1032 6.1282 0.2522 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.530597 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.642775 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.182810.0437 0.0108 0.7439 1.4389 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3003 -0.5912 0.0145 -0.6868 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0779 2.1683 0.0995 0.0618 0.2129 0.0105 0.2521 :VZZ002: EFG INSIDE SPHERE 2 = -4.451613 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.172204826 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5818579456 = 26.1959307879 sum_i Sigma_oo(i)*n(i)/2= 81.992022592 *n/2= 82.0346534159 :EORB -0.65454891867 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460380480 Ry :2S 001: 2S -59.384971330 Ry :2PP001: 2P* -51.087107609 Ry :2P 001: 2P -50.169691755 Ry :3S 001: 3S -6.055878650 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.436 0.000 0.000 -1424.436 :1S 002: 1S -918.028363618 Ry :2S 002: 2S -117.294049647 Ry :2PP002: 2P* -105.141646363 Ry :2P 002: 2P -102.072264658 Ry :3S 002: 3S -14.906773956 Ry :3PP002: 3P* -10.751471630 Ry :3P 002: 3P -10.319910495 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801602 0.000000 14883.074638 14888.876241 :RTO002: 2 54.278709 0.000000 39112.309261 39166.587969 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6133755 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0495829 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6423779 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170395 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482191 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432612 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009603 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007951 :DIS : CHARGE DISTANCE ( 0.0009603 for atom 1 spin 1) 0.0008777 :BIG check (qbig,qrms,qtot) 0.320D-03 0.623D-03 0.878D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77553 DISTAN 0.135D-02 % :CHARG: CLM CHARGE TOTAL 3.20606 DISTAN 0.561D-02 % :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Block 1 0.242D+01 :INFO : Block 2 0.741D+00 :INFO : Block 3 0.996D+00 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 372 :INFO : Reduction 1.0027 Expected 0.0712 Next 0.0708 All 1.0041 :INFO : Bounds 0.524D-01 0.200D+00 0.141D+01 0.524D-01 :DIRM : MEMORY 8/8 RESCALE 3.534 RED 1.003 PRED 0.071 NEXT 0.071 :INFO : DMIXM and Projections 0.524D-01 0.708D-01 :DIRP : |BROYD|= 0.122D-04 |PRATT|= 0.126D-03 ANGLE= 81.7 DEGREES :DIRB : |BROYD|= 0.629D-04 |PRATT|= 0.573D-03 ANGLE= 57.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170478 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482194 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432567 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628987 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 368.066 0.000 0.000 368.066 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 368.066 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 368.066000000 partial forces ------- FeSe.scf0 -------- --------- :ITE396:396. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31457E+00 :EFG001: EFG = 0.47164 *10**21 V / m**2 V20 TOT/SRF= 0.40845 -0.05037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23582 0.00000 0.00000 -0.23582 0.00000 0.00000 0.00000 -0.23582 0.00000 0.00000 -0.23582 0.00000 0.00000 0.00000 0.47164 0.00000 0.00000 0.47164 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.48318 *10**21 V / m**2 V20 TOT/SRF= -3.88254 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.24159 0.00000 0.00000 2.24159 0.00000 0.00000 0.00000 2.24159 0.00000 0.00000 2.24159 0.00000 0.00000 0.00000 -4.48318 0.00000 0.00000 -4.48318 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1792.596 0.000 0.000 1792.596 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483981E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483981E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457178E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457178E-03 :DEN : DENSITY INTEGRALS = -6223.864661 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65685 0.65113 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42517 -0.65685 -0.76831 v5,v5c,v5x 0.17195 0.65113 -0.47917 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695960 -3.5695960 -3.5611217 -3.5611217 -3.5577390 :EIG00006: -3.5558580 -3.1243417 -3.1242813 -3.1238326 -3.1238117 :EIG00011: -3.1233237 -3.1233237 -3.1232761 -3.1232761 -3.1225834 :EIG00016: -3.1225401 -0.6613214 -0.5701086 -0.0390638 0.0789721 :EIG00021: 0.0953888 0.0953888 0.1521791 0.1592635 0.1592635 :EIG00026: 0.2851743 0.2876905 0.3302973 0.3453955 0.3453955 :EIG00031: 0.3793442 0.4272037 0.5277697 0.5277697 0.5880361 :EIG00036: 0.7363400 0.7982878 0.8922954 0.8922954 0.9149772 :EIG00041: 1.2863672 1.3448329 1.3572949 1.3695015 1.3755227 :EIG00046: 1.3795683 1.3795683 1.4297740 1.4672153 1.4672153 :EIG00051: 1.5864524 1.5864524 1.6774243 1.7094059 1.8900114 :EIG00056: 1.9657293 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082557 0.146860 2.00000000 :BAN00023: 23 0.101034 0.159466 2.00000000 :BAN00024: 24 0.121791 0.179454 2.00000000 :BAN00025: 25 0.157457 0.241576 2.00000000 :BAN00026: 26 0.202759 0.289007 2.00000000 :BAN00027: 27 0.223681 0.300823 2.00000000 :BAN00028: 28 0.225868 0.330297 1.99956261 :BAN00029: 29 0.269795 0.359258 1.92607190 :BAN00030: 30 0.269795 0.359258 1.85913334 :BAN00031: 31 0.307170 0.454302 0.11864285 :BAN00032: 32 0.307436 0.455511 0.09658930 :BAN00033: 33 0.393713 0.527770 0.00000000 :BAN00034: 34 0.393713 0.527770 0.00000000 :BAN00035: 35 0.588036 0.851727 0.00000000 :BAN00036: 36 0.695156 0.862250 0.00000000 :BAN00037: 37 0.771429 0.970800 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83011 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42118 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050511 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1843 0.0345 2.1280 4.3101 0.0000 1.3839 1.2367 1.2381 2.3257 0.0000 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: 0.0621 -0.6220 6.0474 -3.5329 0.0562 -0.6167 0.0065 -0.7525 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: 0.3217 0.0515 0.3907 0.1032 6.1282 0.2522 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.530429 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.642780 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.182810.0437 0.0108 0.7439 1.4389 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3003 -0.5912 0.0145 -0.6868 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0779 2.1683 0.0995 0.0618 0.2129 0.0105 0.2521 :VZZ002: EFG INSIDE SPHERE 2 = -4.451613 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.172243475 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5818579456 = 26.1959307879 sum_i Sigma_oo(i)*n(i)/2= 81.992022592 *n/2= 82.0346534159 :EORB -0.65454891867 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460380308 Ry :2S 001: 2S -59.384970429 Ry :2PP001: 2P* -51.087106788 Ry :2P 001: 2P -50.169690926 Ry :3S 001: 3S -6.055877886 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.486 0.000 0.000 -1424.486 :1S 002: 1S -918.028363665 Ry :2S 002: 2S -117.294050357 Ry :2PP002: 2P* -105.141646947 Ry :2P 002: 2P -102.072265260 Ry :3S 002: 3S -14.906775965 Ry :3PP002: 3P* -10.751473629 Ry :3P 002: 3P -10.319912511 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801601 0.000000 14883.074684 14888.876285 :RTO002: 2 54.278761 0.000000 39112.309277 39166.588038 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6133754 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0495778 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6423830 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170478 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482194 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432567 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009558 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007867 :DIS : CHARGE DISTANCE ( 0.0009558 for atom 1 spin 1) 0.0008713 :BIG check (qbig,qrms,qtot) 0.319D-03 0.619D-03 0.871D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77553 DISTAN 0.135D-02 % :CHARG: CLM CHARGE TOTAL 3.20606 DISTAN 0.557D-02 % :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Block 1 0.245D+01 :INFO : Block 2 0.751D+00 :INFO : Block 3 0.970D+00 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 373 :INFO : Reduction 0.9941 Expected 0.0708 Next 0.0659 All 0.9920 :INFO : Bounds 0.529D-01 0.200D+00 0.152D+01 0.529D-01 :DIRM : MEMORY 8/8 RESCALE 3.551 RED 0.994 PRED 0.071 NEXT 0.066 :INFO : DMIXM and Projections 0.529D-01 0.659D-01 :DIRP : |BROYD|= 0.367D-04 |PRATT|= 0.128D-03 ANGLE= 93.0 DEGREES :DIRB : |BROYD|= 0.127D-03 |PRATT|= 0.574D-03 ANGLE= 72.3 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170501 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482192 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432558 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628987 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 368.110 0.000 0.000 368.110 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 368.110 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 368.110000000 partial forces ------- FeSe.scf0 -------- --------- :ITE397:397. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31457E+00 :EFG001: EFG = 0.47226 *10**21 V / m**2 V20 TOT/SRF= 0.40899 -0.05037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23613 0.00000 0.00000 -0.23613 0.00000 0.00000 0.00000 -0.23613 0.00000 0.00000 -0.23613 0.00000 0.00000 0.00000 0.47226 0.00000 0.00000 0.47226 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.48253 *10**21 V / m**2 V20 TOT/SRF= -3.88198 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.24126 0.00000 0.00000 2.24126 0.00000 0.00000 0.00000 2.24126 0.00000 0.00000 2.24126 0.00000 0.00000 0.00000 -4.48253 0.00000 0.00000 -4.48253 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1792.470 0.000 0.000 1792.470 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484258E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484258E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457225E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457225E-03 :DEN : DENSITY INTEGRALS = -6223.864802 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65685 0.65112 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42517 -0.65685 -0.76831 v5,v5c,v5x 0.17195 0.65112 -0.47917 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695938 -3.5695938 -3.5611195 -3.5611195 -3.5577364 :EIG00006: -3.5558554 -3.1243414 -3.1242810 -3.1238323 -3.1238114 :EIG00011: -3.1233235 -3.1233235 -3.1232759 -3.1232759 -3.1225833 :EIG00016: -3.1225400 -0.6613209 -0.5701082 -0.0390631 0.0789737 :EIG00021: 0.0953903 0.0953903 0.1521813 0.1592644 0.1592644 :EIG00026: 0.2851764 0.2876920 0.3302996 0.3453973 0.3453973 :EIG00031: 0.3793462 0.4272033 0.5277704 0.5277704 0.5880366 :EIG00036: 0.7363411 0.7982889 0.8922961 0.8922961 0.9149781 :EIG00041: 1.2863672 1.3448330 1.3572953 1.3695017 1.3755230 :EIG00046: 1.3795697 1.3795697 1.4297746 1.4672151 1.4672151 :EIG00051: 1.5864522 1.5864522 1.6774232 1.7094069 1.8900108 :EIG00056: 1.9657299 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082558 0.146861 2.00000000 :BAN00023: 23 0.101035 0.159469 2.00000000 :BAN00024: 24 0.121793 0.179455 2.00000000 :BAN00025: 25 0.157457 0.241578 2.00000000 :BAN00026: 26 0.202761 0.289010 2.00000000 :BAN00027: 27 0.223683 0.300824 2.00000000 :BAN00028: 28 0.225870 0.330300 1.99956077 :BAN00029: 29 0.269797 0.359260 1.92607274 :BAN00030: 30 0.269797 0.359260 1.85913202 :BAN00031: 31 0.307173 0.454303 0.11864412 :BAN00032: 32 0.307438 0.455512 0.09659036 :BAN00033: 33 0.393715 0.527770 0.00000000 :BAN00034: 34 0.393715 0.527770 0.00000000 :BAN00035: 35 0.588037 0.851728 0.00000000 :BAN00036: 36 0.695157 0.862250 0.00000000 :BAN00037: 37 0.771429 0.970801 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83011 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42118 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050499 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1843 0.0345 2.1280 4.3101 0.0000 1.3839 1.2367 1.2381 2.3256 0.0000 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: 0.0621 -0.6220 6.0474 -3.5329 0.0562 -0.6167 0.0065 -0.7525 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: 0.3217 0.0515 0.3907 0.1032 6.1282 0.2522 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.530598 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.642788 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.182810.0437 0.0108 0.7439 1.4389 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3003 -0.5912 0.0145 -0.6868 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0779 2.1683 0.0995 0.0618 0.2129 0.0105 0.2521 :VZZ002: EFG INSIDE SPHERE 2 = -4.451735 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.172174028 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5818579456 = 26.1959307879 sum_i Sigma_oo(i)*n(i)/2= 81.992022592 *n/2= 82.0346534159 :EORB -0.65454891867 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460377191 Ry :2S 001: 2S -59.384968604 Ry :2PP001: 2P* -51.087104829 Ry :2P 001: 2P -50.169688980 Ry :3S 001: 3S -6.055875571 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.403 0.000 0.000 -1424.403 :1S 002: 1S -918.028362899 Ry :2S 002: 2S -117.294049453 Ry :2PP002: 2P* -105.141646041 Ry :2P 002: 2P -102.072264354 Ry :3S 002: 3S -14.906775705 Ry :3PP002: 3P* -10.751473373 Ry :3P 002: 3P -10.319912270 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801586 0.000000 14883.074743 14888.876329 :RTO002: 2 54.278755 0.000000 39112.309336 39166.588091 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6133856 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0495654 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6423903 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170501 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482192 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432558 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009466 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007790 :DIS : CHARGE DISTANCE ( 0.0009466 for atom 1 spin 1) 0.0008628 :BIG check (qbig,qrms,qtot) 0.316D-03 0.613D-03 0.863D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77554 DISTAN 0.134D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.550D-02 % :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Block 1 0.248D+01 :INFO : Block 2 0.762D+00 :INFO : Block 3 0.948D+00 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 374 :INFO : Reduction 0.9912 Expected 0.0659 Next 0.0462 All 0.9882 :INFO : Bounds 0.535D-01 0.200D+00 0.216D+01 0.535D-01 :DIRM : MEMORY 8/8 RESCALE 3.568 RED 0.991 PRED 0.066 NEXT 0.046 :INFO : DMIXM and Projections 0.535D-01 0.462D-01 :DIRP : |BROYD|= 0.204D-03 |PRATT|= 0.129D-03 ANGLE= 90.3 DEGREES :DIRB : |BROYD|= 0.511D-03 |PRATT|= 0.574D-03 ANGLE= 74.6 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170194 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482330 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432573 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628984 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 368.067 0.000 0.000 368.067 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 368.067 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 368.067000000 partial forces ------- FeSe.scf0 -------- --------- :ITE398:398. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.47274 *10**21 V / m**2 V20 TOT/SRF= 0.40940 -0.05033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23637 0.00000 0.00000 -0.23637 0.00000 0.00000 0.00000 -0.23637 0.00000 0.00000 -0.23637 0.00000 0.00000 0.00000 0.47274 0.00000 0.00000 0.47274 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.47971 *10**21 V / m**2 V20 TOT/SRF= -3.87954 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.23985 0.00000 0.00000 2.23985 0.00000 0.00000 0.00000 2.23985 0.00000 0.00000 2.23985 0.00000 0.00000 0.00000 -4.47971 0.00000 0.00000 -4.47971 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.076 0.000 0.000 1791.076 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485843E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485843E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457275E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457275E-03 :DEN : DENSITY INTEGRALS = -6223.865864 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65682 0.65109 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42513 -0.65682 -0.76831 v5,v5c,v5x 0.17192 0.65109 -0.47916 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67782 v5,v5c,v5x 0.07541 0.75324 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695708 -3.5695708 -3.5610965 -3.5610965 -3.5577075 :EIG00006: -3.5558266 -3.1243406 -3.1242802 -3.1238314 -3.1238105 :EIG00011: -3.1233233 -3.1233233 -3.1232757 -3.1232757 -3.1225835 :EIG00016: -3.1225402 -0.6613153 -0.5701036 -0.0390570 0.0789897 :EIG00021: 0.0954077 0.0954077 0.1522060 0.1592745 0.1592745 :EIG00026: 0.2851999 0.2877090 0.3303233 0.3454176 0.3454176 :EIG00031: 0.3793690 0.4271984 0.5277783 0.5277783 0.5880428 :EIG00036: 0.7363532 0.7982978 0.8923025 0.8923025 0.9149843 :EIG00041: 1.2863634 1.3448299 1.3572968 1.3695018 1.3755227 :EIG00046: 1.3795843 1.3795843 1.4297807 1.4672116 1.4672116 :EIG00051: 1.5864474 1.5864474 1.6774184 1.7094150 1.8900101 :EIG00056: 1.9657349 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082574 0.146871 2.00000000 :BAN00023: 23 0.101047 0.159493 2.00000000 :BAN00024: 24 0.121809 0.179469 2.00000000 :BAN00025: 25 0.157468 0.241602 2.00000000 :BAN00026: 26 0.202783 0.289034 2.00000000 :BAN00027: 27 0.223705 0.300836 2.00000000 :BAN00028: 28 0.225893 0.330323 1.99954555 :BAN00029: 29 0.269823 0.359281 1.92608020 :BAN00030: 30 0.269823 0.359281 1.85910903 :BAN00031: 31 0.307198 0.454313 0.11866054 :BAN00032: 32 0.307463 0.455522 0.09660469 :BAN00033: 33 0.393735 0.527778 0.00000000 :BAN00034: 34 0.393735 0.527778 0.00000000 :BAN00035: 35 0.588043 0.851739 0.00000000 :BAN00036: 36 0.695161 0.862250 0.00000000 :BAN00037: 37 0.771431 0.970807 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83013 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42120 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050354 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1842 0.0345 2.1280 4.3101 0.0000 1.3838 1.2366 1.2381 2.3256 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0515 0.3907 0.1032 6.1280 0.2522 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.532763 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.642864 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.182910.0437 0.0108 0.7439 1.4390 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3003 -0.5912 0.0145 -0.6868 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0779 2.1684 0.0995 0.0618 0.2130 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.453341 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171460901 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5818579456 = 26.1959307879 sum_i Sigma_oo(i)*n(i)/2= 81.992022592 *n/2= 82.0346534159 :EORB -0.65454891867 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460361662 Ry :2S 001: 2S -59.384954342 Ry :2PP001: 2P* -51.087090656 Ry :2P 001: 2P -50.169674797 Ry :3S 001: 3S -6.055850960 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.584 0.000 0.000 -1423.584 :1S 002: 1S -918.028365689 Ry :2S 002: 2S -117.294049418 Ry :2PP002: 2P* -105.141646385 Ry :2P 002: 2P -102.072264647 Ry :3S 002: 3S -14.906775240 Ry :3PP002: 3P* -10.751472957 Ry :3P 002: 3P -10.319911877 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801402 0.000000 14883.075501 14888.876903 :RTO002: 2 54.278578 0.000000 39112.309824 39166.588402 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6135228 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0494206 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6424666 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170194 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482330 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432573 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008340 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007092 :DIS : CHARGE DISTANCE ( 0.0008340 for atom 1 spin 1) 0.0007716 :BIG check (qbig,qrms,qtot) 0.278D-03 0.547D-03 0.772D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77562 DISTAN 0.125D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.489D-02 % :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Block 1 0.250D+01 :INFO : Block 2 0.773D+00 :INFO : Block 3 0.926D+00 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 375 :INFO : Reduction 0.9122 Expected 0.0462 Next 0.0487 All 0.8922 :INFO : Bounds 0.600D-01 0.200D+00 0.205D+01 0.600D-01 :DIRM : MEMORY 8/8 RESCALE 3.576 RED 0.912 PRED 0.046 NEXT 0.049 :INFO : DMIXM and Projections 0.600D-01 0.487D-01 :DIRP : |BROYD|= 0.247D-04 |PRATT|= 0.135D-03 ANGLE= 62.4 DEGREES :DIRB : |BROYD|= 0.893D-04 |PRATT|= 0.574D-03 ANGLE= 66.5 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170149 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482383 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432542 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628954 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.492 0.000 0.000 367.492 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.492 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.492000000 partial forces ------- FeSe.scf0 -------- --------- :ITE399:399. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.47237 *10**21 V / m**2 V20 TOT/SRF= 0.40909 -0.05032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23619 0.00000 0.00000 -0.23619 0.00000 0.00000 0.00000 -0.23619 0.00000 0.00000 -0.23619 0.00000 0.00000 0.00000 0.47237 0.00000 0.00000 0.47237 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 Se VCOUL-ZERO = 0.12972E+00 :EFG002: EFG = -4.47903 *10**21 V / m**2 V20 TOT/SRF= -3.87895 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.23951 0.00000 0.00000 2.23951 0.00000 0.00000 0.00000 2.23951 0.00000 0.00000 2.23951 0.00000 0.00000 0.00000 -4.47903 0.00000 0.00000 -4.47903 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.935 0.000 0.000 1790.935 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486059E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486059E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457283E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457283E-03 :DEN : DENSITY INTEGRALS = -6223.865762 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65681 0.65108 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42512 -0.65681 -0.76831 v5,v5c,v5x 0.17192 0.65108 -0.47916 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67782 v5,v5c,v5x 0.07541 0.75324 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5695674 -3.5695674 -3.5610932 -3.5610932 -3.5577028 :EIG00006: -3.5558218 -3.1243436 -3.1242832 -3.1238344 -3.1238135 :EIG00011: -3.1233265 -3.1233265 -3.1232789 -3.1232789 -3.1225867 :EIG00016: -3.1225434 -0.6613157 -0.5701043 -0.0390565 0.0789919 :EIG00021: 0.0954101 0.0954101 0.1522099 0.1592754 0.1592754 :EIG00026: 0.2852038 0.2877117 0.3303268 0.3454208 0.3454208 :EIG00031: 0.3793725 0.4271970 0.5277789 0.5277789 0.5880431 :EIG00036: 0.7363546 0.7982989 0.8923032 0.8923032 0.9149849 :EIG00041: 1.2863623 1.3448291 1.3572962 1.3695013 1.3755225 :EIG00046: 1.3795865 1.3795865 1.4297811 1.4672104 1.4672104 :EIG00051: 1.5864460 1.5864460 1.6774178 1.7094158 1.8900096 :EIG00056: 1.9657354 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082576 0.146871 2.00000000 :BAN00023: 23 0.101049 0.159497 2.00000000 :BAN00024: 24 0.121812 0.179470 2.00000000 :BAN00025: 25 0.157468 0.241606 2.00000000 :BAN00026: 26 0.202787 0.289038 2.00000000 :BAN00027: 27 0.223708 0.300838 2.00000000 :BAN00028: 28 0.225897 0.330327 1.99954362 :BAN00029: 29 0.269827 0.359284 1.92608120 :BAN00030: 30 0.269827 0.359284 1.85910425 :BAN00031: 31 0.307202 0.454314 0.11866347 :BAN00032: 32 0.307468 0.455523 0.09660745 :BAN00033: 33 0.393739 0.527779 0.00000000 :BAN00034: 34 0.393739 0.527779 0.00000000 :BAN00035: 35 0.588043 0.851740 0.00000000 :BAN00036: 36 0.695161 0.862250 0.00000000 :BAN00037: 37 0.771430 0.970808 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83013 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42120 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050326 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1842 0.0345 2.1280 4.3101 0.0000 1.3838 1.2366 1.2381 2.3255 0.0000 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: 0.0621 -0.6220 6.0474 -3.5328 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0515 0.3907 0.1032 6.1280 0.2522 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.533247 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.642881 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.182910.0437 0.0108 0.7439 1.4390 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3003 -0.5912 0.0145 -0.6868 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0779 2.1684 0.0995 0.0618 0.2130 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.453623 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171425716 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5818579456 = 26.1959307879 sum_i Sigma_oo(i)*n(i)/2= 81.992022592 *n/2= 82.0346534159 :EORB -0.65454891867 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460363880 Ry :2S 001: 2S -59.384954494 Ry :2PP001: 2P* -51.087091122 Ry :2P 001: 2P -50.169675234 Ry :3S 001: 3S -6.055847237 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.509 0.000 0.000 -1423.509 :1S 002: 1S -918.028370131 Ry :2S 002: 2S -117.294053313 Ry :2PP002: 2P* -105.141650366 Ry :2P 002: 2P -102.072268616 Ry :3S 002: 3S -14.906778429 Ry :3PP002: 3P* -10.751476142 Ry :3P 002: 3P -10.319915048 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801362 0.000000 14883.075715 14888.877078 :RTO002: 2 54.278589 0.000000 39112.309930 39166.588520 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6135443 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0493926 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6424839 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170149 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482383 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432542 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008103 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006912 :DIS : CHARGE DISTANCE ( 0.0008103 for atom 1 spin 1) 0.0007507 :BIG check (qbig,qrms,qtot) 0.270D-03 0.533D-03 0.751D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77563 DISTAN 0.122D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.477D-02 % :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Block 1 0.272D+01 :INFO : Block 2 0.758D+00 :INFO : Block 3 0.944D+00 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 376 :INFO : Reduction 0.9765 Expected 0.0487 Next 0.1317 All 0.9750 :INFO : Bounds 0.615D-01 0.200D+00 0.759D+00 0.615D-01 :DIRM : MEMORY 8/8 RESCALE 3.918 RED 0.976 PRED 0.049 NEXT 0.132 :INFO : DMIXM and Projections 0.615D-01 0.132D+00 :DIRP : |BROYD|= 0.903D-03 |PRATT|= 0.149D-03 ANGLE= 42.5 DEGREES :DIRB : |BROYD|= 0.363D-02 |PRATT|= 0.577D-03 ANGLE= 55.2 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169942 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484165 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430864 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628948 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.426 0.000 0.000 367.426 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.426 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.426000000 partial forces ------- FeSe.scf0 -------- --------- :ITE400:400. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31472E+00 :EFG001: EFG = 0.46949 *10**21 V / m**2 V20 TOT/SRF= 0.40659 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23474 0.00000 0.00000 -0.23474 0.00000 0.00000 0.00000 -0.23474 0.00000 0.00000 -0.23474 0.00000 0.00000 0.00000 0.46949 0.00000 0.00000 0.46949 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.44561 *10**21 V / m**2 V20 TOT/SRF= -3.85001 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22281 0.00000 0.00000 2.22281 0.00000 0.00000 0.00000 2.22281 0.00000 0.00000 2.22281 0.00000 0.00000 0.00000 -4.44561 0.00000 0.00000 -4.44561 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.493 0.000 0.000 1788.493 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489847E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489847E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459546E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459546E-03 :DEN : DENSITY INTEGRALS = -6223.862845 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65661 0.65092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42495 -0.65661 -0.76834 v5,v5c,v5x 0.17180 0.65092 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07542 0.75324 -0.67783 v5,v5c,v5x 0.07542 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694487 -3.5694487 -3.5609744 -3.5609744 -3.5575452 :EIG00006: -3.5556641 -3.1244591 -3.1243986 -3.1239498 -3.1239289 :EIG00011: -3.1234490 -3.1234490 -3.1234015 -3.1234015 -3.1227120 :EIG00016: -3.1226688 -0.6613411 -0.5701432 -0.0390417 0.0790591 :EIG00021: 0.0954792 0.0954792 0.1523322 0.1592935 0.1592935 :EIG00026: 0.2853295 0.2878025 0.3304484 0.3455238 0.3455238 :EIG00031: 0.3794878 0.4271585 0.5277963 0.5277963 0.5880471 :EIG00036: 0.7363969 0.7983377 0.8923247 0.8923247 0.9150016 :EIG00041: 1.2863341 1.3448193 1.3572759 1.3694822 1.3755242 :EIG00046: 1.3796474 1.3796474 1.4297818 1.4671761 1.4671761 :EIG00051: 1.5864079 1.5864079 1.6774022 1.7094376 1.8899901 :EIG00056: 1.9657543 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082633 0.146886 2.00000000 :BAN00023: 23 0.101094 0.159618 2.00000000 :BAN00024: 24 0.121873 0.179507 2.00000000 :BAN00025: 25 0.157486 0.241729 2.00000000 :BAN00026: 26 0.202902 0.289167 2.00000000 :BAN00027: 27 0.223812 0.300901 2.00000000 :BAN00028: 28 0.226017 0.330448 1.99945279 :BAN00029: 29 0.269960 0.359383 1.92612155 :BAN00030: 30 0.269960 0.359383 1.85897043 :BAN00031: 31 0.307337 0.454351 0.11875145 :BAN00032: 32 0.307603 0.455558 0.09669245 :BAN00033: 33 0.393845 0.527796 0.00000000 :BAN00034: 34 0.393845 0.527796 0.00000000 :BAN00035: 35 0.588047 0.851767 0.00000000 :BAN00036: 36 0.695177 0.862245 0.00000000 :BAN00037: 37 0.771435 0.970828 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83024 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049402 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1834 0.0345 2.1280 4.3100 0.0000 1.3836 1.2366 1.2382 2.3250 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0515 0.3907 0.1033 6.1272 0.2523 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.546977 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643474 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7441 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0779 2.1690 0.0996 0.0618 0.2131 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.461563 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170707192 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5818579456 = 26.1959307879 sum_i Sigma_oo(i)*n(i)/2= 81.992022592 *n/2= 82.0346534159 :EORB -0.65454891867 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460352706 Ry :2S 001: 2S -59.384910398 Ry :2PP001: 2P* -51.087052483 Ry :2P 001: 2P -50.169636094 Ry :3S 001: 3S -6.055717273 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.181 0.000 0.000 -1422.181 :1S 002: 1S -918.028514873 Ry :2S 002: 2S -117.294183894 Ry :2PP002: 2P* -105.141782775 Ry :2P 002: 2P -102.072400771 Ry :3S 002: 3S -14.906901256 Ry :3PP002: 3P* -10.751598746 Ry :3P 002: 3P -10.320037436 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800178 0.000000 14883.079702 14888.879880 :RTO002: 2 54.279670 0.000000 39112.312222 39166.591892 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142060 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484686 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430769 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169942 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484165 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430864 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000777 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000501 :DIS : CHARGE DISTANCE ( 0.0000777 for atom 1 spin 1) 0.0000639 :BIG check (qbig,qrms,qtot) 0.259D-04 0.462D-04 0.639D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.308D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.493D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.253D+01 :INFO : Block 2 0.767D+00 :INFO : Block 3 0.935D+00 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 377 :INFO : Reduction 0.1924 Expected 0.1317 Next 0.9680 All 0.1171 :INFO : Bounds 0.123D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.620 RED 0.192 PRED 0.132 NEXT 0.968 :INFO : DMIXM and Projections 0.103D+00 0.968D+00 :DIRP : |BROYD|= 0.129D-03 |PRATT|= 0.582D-04 ANGLE= 17.4 DEGREES :DIRB : |BROYD|= 0.220D-03 |PRATT|= 0.113D-03 ANGLE= 27.3 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169925 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484277 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430761 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628753 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.312 0.000 0.000 366.312 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.312 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.312000000 partial forces ------- FeSe.scf0 -------- --------- :ITE401:401. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31472E+00 :EFG001: EFG = 0.46895 *10**21 V / m**2 V20 TOT/SRF= 0.40612 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23447 0.00000 0.00000 -0.23447 0.00000 0.00000 0.00000 -0.23447 0.00000 0.00000 -0.23447 0.00000 0.00000 0.00000 0.46895 0.00000 0.00000 0.46895 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.44347 *10**21 V / m**2 V20 TOT/SRF= -3.84816 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22174 0.00000 0.00000 2.22174 0.00000 0.00000 0.00000 2.22174 0.00000 0.00000 2.22174 0.00000 0.00000 0.00000 -4.44347 0.00000 0.00000 -4.44347 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.046 0.000 0.000 1789.046 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488995E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488995E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459824E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459824E-03 :DEN : DENSITY INTEGRALS = -6223.862668 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65661 0.65093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42495 -0.65661 -0.76834 v5,v5c,v5x 0.17180 0.65093 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07542 0.75324 -0.67783 v5,v5c,v5x 0.07542 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694508 -3.5694508 -3.5609765 -3.5609765 -3.5575477 :EIG00006: -3.5556666 -3.1244611 -3.1244006 -3.1239519 -3.1239310 :EIG00011: -3.1234515 -3.1234515 -3.1234039 -3.1234039 -3.1227145 :EIG00016: -3.1226712 -0.6613447 -0.5701471 -0.0390431 0.0790568 :EIG00021: 0.0954763 0.0954763 0.1523297 0.1592906 0.1592906 :EIG00026: 0.2853274 0.2878010 0.3304463 0.3455216 0.3455216 :EIG00031: 0.3794856 0.4271584 0.5277942 0.5277942 0.5880449 :EIG00036: 0.7363945 0.7983361 0.8923235 0.8923235 0.9149995 :EIG00041: 1.2863339 1.3448198 1.3572740 1.3694808 1.3755240 :EIG00046: 1.3796450 1.3796450 1.4297793 1.4671754 1.4671754 :EIG00051: 1.5864077 1.5864077 1.6774037 1.7094352 1.8899899 :EIG00056: 1.9657532 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082630 0.146883 2.00000000 :BAN00023: 23 0.101092 0.159616 2.00000000 :BAN00024: 24 0.121870 0.179504 2.00000000 :BAN00025: 25 0.157484 0.241726 2.00000000 :BAN00026: 26 0.202900 0.289165 2.00000000 :BAN00027: 27 0.223809 0.300900 2.00000000 :BAN00028: 28 0.226015 0.330446 1.99945493 :BAN00029: 29 0.269958 0.359380 1.92612303 :BAN00030: 30 0.269958 0.359380 1.85897549 :BAN00031: 31 0.307335 0.454349 0.11875292 :BAN00032: 32 0.307600 0.455557 0.09669362 :BAN00033: 33 0.393843 0.527794 0.00000000 :BAN00034: 34 0.393843 0.527794 0.00000000 :BAN00035: 35 0.588045 0.851764 0.00000000 :BAN00036: 36 0.695176 0.862245 0.00000000 :BAN00037: 37 0.771434 0.970827 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83024 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42125 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049973 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4379 6.1840 0.0345 2.1280 4.3100 0.0000 1.3838 1.2382 1.2370 2.3250 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3906 0.1033 6.1279 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.560842 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643154 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183210.0437 0.0108 0.7440 1.4391 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0779 2.1687 0.0995 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.459691 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171093144 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5496592232 = 26.191670794 sum_i Sigma_oo(i)*n(i)/2= 81.9645846514 *n/2= 82.0016320966 :EORB -0.654427999146 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460354819 Ry :2S 001: 2S -59.384912798 Ry :2PP001: 2P* -51.087054835 Ry :2P 001: 2P -50.169638449 Ry :3S 001: 3S -6.055719561 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.520 0.000 0.000 -1422.520 :1S 002: 1S -918.028511526 Ry :2S 002: 2S -117.294181342 Ry :2PP002: 2P* -105.141779982 Ry :2P 002: 2P -102.072398011 Ry :3S 002: 3S -14.906903512 Ry :3PP002: 3P* -10.751601010 Ry :3P 002: 3P -10.320039793 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800443 0.000000 14883.079239 14888.879681 :RTO002: 2 54.278985 0.000000 39112.311742 39166.590727 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6137057 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0490394 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6427563 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169925 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484277 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430761 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004735 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002975 :DIS : CHARGE DISTANCE ( 0.0004735 for atom 1 spin 1) 0.0003855 :BIG check (qbig,qrms,qtot) 0.158D-03 0.280D-03 0.385D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77564 DISTAN 0.883D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.385D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.252D+01 :INFO : Block 2 0.757D+00 :INFO : Block 3 0.954D+00 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 378 :INFO : Reduction 5.8862 Expected 0.9680 Next 0.1404 All 6.8558 :INFO : Bounds 0.517D-01 0.200D+00 0.712D+00 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 3.629 RED 5.886 PRED 0.968 NEXT 0.140 :INFO : DMIXM and Projections 0.517D-01 0.140D+00 :DIRP : |BROYD|= 0.234D-04 |PRATT|= 0.836D-04 ANGLE= 121.6 DEGREES :DIRB : |BROYD|= 0.562D-04 |PRATT|= 0.387D-03 ANGLE= 79.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170000 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484253 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430747 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628877 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.526 0.000 0.000 366.526 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.526 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.526000000 partial forces ------- FeSe.scf0 -------- --------- :ITE402:402. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31472E+00 :EFG001: EFG = 0.46925 *10**21 V / m**2 V20 TOT/SRF= 0.40638 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23462 0.00000 0.00000 -0.23462 0.00000 0.00000 0.00000 -0.23462 0.00000 0.00000 -0.23462 0.00000 0.00000 0.00000 0.46925 0.00000 0.00000 0.46925 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.44408 *10**21 V / m**2 V20 TOT/SRF= -3.84869 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22204 0.00000 0.00000 2.22204 0.00000 0.00000 0.00000 2.22204 0.00000 0.00000 2.22204 0.00000 0.00000 0.00000 -4.44408 0.00000 0.00000 -4.44408 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.995 0.000 0.000 1788.995 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489113E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489113E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459781E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459781E-03 :DEN : DENSITY INTEGRALS = -6223.862487 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65661 0.65093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42495 -0.65661 -0.76834 v5,v5c,v5x 0.17180 0.65093 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07542 0.75324 -0.67783 v5,v5c,v5x 0.07542 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694502 -3.5694502 -3.5609759 -3.5609759 -3.5575470 :EIG00006: -3.5556659 -3.1244641 -3.1244036 -3.1239548 -3.1239339 :EIG00011: -3.1234543 -3.1234543 -3.1234067 -3.1234067 -3.1227173 :EIG00016: -3.1226740 -0.6613449 -0.5701474 -0.0390431 0.0790570 :EIG00021: 0.0954765 0.0954765 0.1523300 0.1592906 0.1592906 :EIG00026: 0.2853279 0.2878014 0.3304468 0.3455221 0.3455221 :EIG00031: 0.3794861 0.4271584 0.5277943 0.5277943 0.5880449 :EIG00036: 0.7363947 0.7983364 0.8923235 0.8923235 0.9149999 :EIG00041: 1.2863341 1.3448202 1.3572741 1.3694810 1.3755244 :EIG00046: 1.3796452 1.3796452 1.4297793 1.4671755 1.4671755 :EIG00051: 1.5864078 1.5864078 1.6774036 1.7094355 1.8899896 :EIG00056: 1.9657535 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082630 0.146883 2.00000000 :BAN00023: 23 0.101092 0.159616 2.00000000 :BAN00024: 24 0.121870 0.179504 2.00000000 :BAN00025: 25 0.157483 0.241727 2.00000000 :BAN00026: 26 0.202900 0.289165 2.00000000 :BAN00027: 27 0.223809 0.300901 2.00000000 :BAN00028: 28 0.226015 0.330447 1.99945462 :BAN00029: 29 0.269959 0.359381 1.92612327 :BAN00030: 30 0.269959 0.359381 1.85897529 :BAN00031: 31 0.307335 0.454350 0.11875300 :BAN00032: 32 0.307601 0.455557 0.09669383 :BAN00033: 33 0.393844 0.527794 0.00000000 :BAN00034: 34 0.393844 0.527794 0.00000000 :BAN00035: 35 0.588045 0.851764 0.00000000 :BAN00036: 36 0.695176 0.862245 0.00000000 :BAN00037: 37 0.771435 0.970827 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83024 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42125 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049969 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4379 6.1840 0.0345 2.1280 4.3100 0.0000 1.3838 1.2382 1.2370 2.3250 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3906 0.1033 6.1279 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.560874 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643156 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183210.0437 0.0108 0.7440 1.4391 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0779 2.1687 0.0995 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.459695 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171137981 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5496592232 = 26.191670794 sum_i Sigma_oo(i)*n(i)/2= 81.9645846514 *n/2= 82.0016320966 :EORB -0.654427999146 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460354061 Ry :2S 001: 2S -59.384911723 Ry :2PP001: 2P* -51.087053791 Ry :2P 001: 2P -50.169637403 Ry :3S 001: 3S -6.055718865 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.483 0.000 0.000 -1422.483 :1S 002: 1S -918.028517318 Ry :2S 002: 2S -117.294186776 Ry :2PP002: 2P* -105.141785525 Ry :2P 002: 2P -102.072403539 Ry :3S 002: 3S -14.906906483 Ry :3PP002: 3P* -10.751603961 Ry :3P 002: 3P -10.320042689 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800442 0.000000 14883.079364 14888.879806 :RTO002: 2 54.279011 0.000000 39112.311931 39166.590942 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6137065 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0490361 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6427592 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170000 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484253 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430747 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004700 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002961 :DIS : CHARGE DISTANCE ( 0.0004700 for atom 1 spin 1) 0.0003830 :BIG check (qbig,qrms,qtot) 0.157D-03 0.278D-03 0.383D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77564 DISTAN 0.888D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.383D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.251D+01 :INFO : Block 2 0.748D+00 :INFO : Block 3 0.974D+00 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 379 :INFO : Reduction 1.0004 Expected 0.1404 Next 0.0533 All 0.9953 :INFO : Bounds 0.519D-01 0.200D+00 0.187D+01 0.519D-01 :DIRM : MEMORY 8/8 RESCALE 3.636 RED 1.000 PRED 0.140 NEXT 0.053 :INFO : DMIXM and Projections 0.519D-01 0.533D-01 :DIRP : |BROYD|= 0.285D-03 |PRATT|= 0.847D-04 ANGLE= 53.7 DEGREES :DIRB : |BROYD|= 0.576D-03 |PRATT|= 0.387D-03 ANGLE= 96.3 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169355 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484550 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430773 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628876 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.512 0.000 0.000 366.512 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.512 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.512000000 partial forces ------- FeSe.scf0 -------- --------- :ITE403:403. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31472E+00 :EFG001: EFG = 0.46530 *10**21 V / m**2 V20 TOT/SRF= 0.40296 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23265 0.00000 0.00000 -0.23265 0.00000 0.00000 0.00000 -0.23265 0.00000 0.00000 -0.23265 0.00000 0.00000 0.00000 0.46530 0.00000 0.00000 0.46530 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.43725 *10**21 V / m**2 V20 TOT/SRF= -3.84277 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21862 0.00000 0.00000 2.21862 0.00000 0.00000 0.00000 2.21862 0.00000 0.00000 2.21862 0.00000 0.00000 0.00000 -4.43725 0.00000 0.00000 -4.43725 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.795 0.000 0.000 1789.795 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487674E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487674E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460254E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460254E-03 :DEN : DENSITY INTEGRALS = -6223.863372 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65659 0.65092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42494 -0.65659 -0.76835 v5,v5c,v5x 0.17180 0.65092 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694567 -3.5694567 -3.5609825 -3.5609825 -3.5575536 :EIG00006: -3.5556726 -3.1244467 -3.1243862 -3.1239377 -3.1239168 :EIG00011: -3.1234382 -3.1234382 -3.1233907 -3.1233907 -3.1227016 :EIG00016: -3.1226584 -0.6613467 -0.5701489 -0.0390450 0.0790536 :EIG00021: 0.0954732 0.0954732 0.1523259 0.1592882 0.1592882 :EIG00026: 0.2853228 0.2877973 0.3304412 0.3455175 0.3455175 :EIG00031: 0.3794808 0.4271575 0.5277915 0.5277915 0.5880426 :EIG00036: 0.7363904 0.7983319 0.8923219 0.8923219 0.9149950 :EIG00041: 1.2863317 1.3448167 1.3572710 1.3694783 1.3755210 :EIG00046: 1.3796419 1.3796419 1.4297775 1.4671730 1.4671730 :EIG00051: 1.5864060 1.5864060 1.6774055 1.7094311 1.8899914 :EIG00056: 1.9657498 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082627 0.146880 2.00000000 :BAN00023: 23 0.101089 0.159612 2.00000000 :BAN00024: 24 0.121867 0.179501 2.00000000 :BAN00025: 25 0.157481 0.241722 2.00000000 :BAN00026: 26 0.202896 0.289160 2.00000000 :BAN00027: 27 0.223806 0.300897 2.00000000 :BAN00028: 28 0.226011 0.330441 1.99945869 :BAN00029: 29 0.269954 0.359376 1.92612064 :BAN00030: 30 0.269954 0.359376 1.85897562 :BAN00031: 31 0.307330 0.454346 0.11875237 :BAN00032: 32 0.307595 0.455553 0.09669267 :BAN00033: 33 0.393839 0.527791 0.00000000 :BAN00034: 34 0.393839 0.527791 0.00000000 :BAN00035: 35 0.588043 0.851760 0.00000000 :BAN00036: 36 0.695174 0.862243 0.00000000 :BAN00037: 37 0.771432 0.970826 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83023 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42125 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049988 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4379 6.1840 0.0345 2.1280 4.3100 0.0000 1.3838 1.2382 1.2370 2.3250 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3906 0.1033 6.1279 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.560773 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643142 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183210.0437 0.0108 0.7440 1.4391 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0779 2.1687 0.0995 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.459654 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170979823 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5496592232 = 26.191670794 sum_i Sigma_oo(i)*n(i)/2= 81.9645846514 *n/2= 82.0016320966 :EORB -0.654427999146 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460369098 Ry :2S 001: 2S -59.384925226 Ry :2PP001: 2P* -51.087067566 Ry :2P 001: 2P -50.169651148 Ry :3S 001: 3S -6.055725971 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.041 0.000 0.000 -1423.041 :1S 002: 1S -918.028477391 Ry :2S 002: 2S -117.294149636 Ry :2PP002: 2P* -105.141747508 Ry :2P 002: 2P -102.072365643 Ry :3S 002: 3S -14.906889251 Ry :3PP002: 3P* -10.751586872 Ry :3P 002: 3P -10.320026040 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800435 0.000000 14883.078258 14888.878693 :RTO002: 2 54.278902 0.000000 39112.310216 39166.589119 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136976 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0490550 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6427448 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169355 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484550 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430773 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004935 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002972 :DIS : CHARGE DISTANCE ( 0.0004935 for atom 1 spin 1) 0.0003954 :BIG check (qbig,qrms,qtot) 0.165D-03 0.288D-03 0.395D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77561 DISTAN 0.808D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.399D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.252D+01 :INFO : Block 2 0.738D+00 :INFO : Block 3 0.997D+00 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 380 :INFO : Reduction 0.9779 Expected 0.0533 Next 0.0513 All 1.0352 :INFO : Bounds 0.501D-01 0.200D+00 0.195D+01 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 3.664 RED 0.978 PRED 0.053 NEXT 0.051 :INFO : DMIXM and Projections 0.501D-01 0.513D-01 :DIRP : |BROYD|= 0.284D-04 |PRATT|= 0.750D-04 ANGLE= 76.2 DEGREES :DIRB : |BROYD|= 0.986D-04 |PRATT|= 0.388D-03 ANGLE= 126.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169285 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484560 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430797 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628877 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.754 0.000 0.000 366.754 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.754 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.754000000 partial forces ------- FeSe.scf0 -------- --------- :ITE404:404. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31472E+00 :EFG001: EFG = 0.46446 *10**21 V / m**2 V20 TOT/SRF= 0.40223 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23223 0.00000 0.00000 -0.23223 0.00000 0.00000 0.00000 -0.23223 0.00000 0.00000 -0.23223 0.00000 0.00000 0.00000 0.46446 0.00000 0.00000 0.46446 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.43661 *10**21 V / m**2 V20 TOT/SRF= -3.84222 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21831 0.00000 0.00000 2.21831 0.00000 0.00000 0.00000 2.21831 0.00000 0.00000 2.21831 0.00000 0.00000 0.00000 -4.43661 0.00000 0.00000 -4.43661 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.842 0.000 0.000 1789.842 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487670E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487670E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460219E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460219E-03 :DEN : DENSITY INTEGRALS = -6223.863261 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65659 0.65092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42494 -0.65659 -0.76835 v5,v5c,v5x 0.17179 0.65092 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694586 -3.5694586 -3.5609843 -3.5609843 -3.5575552 :EIG00006: -3.5556742 -3.1244463 -3.1243858 -3.1239373 -3.1239164 :EIG00011: -3.1234380 -3.1234380 -3.1233904 -3.1233904 -3.1227014 :EIG00016: -3.1226581 -0.6613468 -0.5701489 -0.0390455 0.0790525 :EIG00021: 0.0954724 0.0954724 0.1523246 0.1592877 0.1592877 :EIG00026: 0.2853215 0.2877962 0.3304394 0.3455163 0.3455163 :EIG00031: 0.3794792 0.4271572 0.5277909 0.5277909 0.5880421 :EIG00036: 0.7363895 0.7983310 0.8923215 0.8923215 0.9149944 :EIG00041: 1.2863312 1.3448159 1.3572706 1.3694780 1.3755204 :EIG00046: 1.3796411 1.3796411 1.4297773 1.4671727 1.4671727 :EIG00051: 1.5864057 1.5864057 1.6774054 1.7094304 1.8899915 :EIG00056: 1.9657492 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082626 0.146880 2.00000000 :BAN00023: 23 0.101088 0.159611 2.00000000 :BAN00024: 24 0.121866 0.179500 2.00000000 :BAN00025: 25 0.157481 0.241721 2.00000000 :BAN00026: 26 0.202895 0.289159 2.00000000 :BAN00027: 27 0.223804 0.300896 2.00000000 :BAN00028: 28 0.226010 0.330439 1.99946090 :BAN00029: 29 0.269952 0.359375 1.92611966 :BAN00030: 30 0.269952 0.359375 1.85897560 :BAN00031: 31 0.307328 0.454345 0.11875171 :BAN00032: 32 0.307594 0.455553 0.09669213 :BAN00033: 33 0.393838 0.527791 0.00000000 :BAN00034: 34 0.393838 0.527791 0.00000000 :BAN00035: 35 0.588042 0.851760 0.00000000 :BAN00036: 36 0.695173 0.862243 0.00000000 :BAN00037: 37 0.771431 0.970825 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83023 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42125 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049995 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4379 6.1840 0.0345 2.1280 4.3100 0.0000 1.3838 1.2382 1.2370 2.3250 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3906 0.1033 6.1279 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.560858 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643137 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183210.0437 0.0108 0.7440 1.4391 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7294 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: 0.1027 0.0779 2.1686 0.0995 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.459615 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171017655 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5496592232 = 26.191670794 sum_i Sigma_oo(i)*n(i)/2= 81.9645846514 *n/2= 82.0016320966 :EORB -0.654427999146 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460373646 Ry :2S 001: 2S -59.384928147 Ry :2PP001: 2P* -51.087070693 Ry :2P 001: 2P -50.169654256 Ry :3S 001: 3S -6.055727804 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.081 0.000 0.000 -1423.081 :1S 002: 1S -918.028477809 Ry :2S 002: 2S -117.294149868 Ry :2PP002: 2P* -105.141747783 Ry :2P 002: 2P -102.072365911 Ry :3S 002: 3S -14.906888920 Ry :3PP002: 3P* -10.751586544 Ry :3P 002: 3P -10.320025703 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800439 0.000000 14883.078250 14888.878689 :RTO002: 2 54.278886 0.000000 39112.310155 39166.589041 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136925 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0490622 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6427401 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169285 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484560 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430797 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005011 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003037 :DIS : CHARGE DISTANCE ( 0.0005011 for atom 1 spin 1) 0.0004024 :BIG check (qbig,qrms,qtot) 0.167D-03 0.293D-03 0.402D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77561 DISTAN 0.808D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.405D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.252D+01 :INFO : Block 2 0.728D+00 :INFO : Block 3 0.102D+01 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 381 :INFO : Reduction 1.0075 Expected 0.0513 Next 0.0504 All 1.0150 :INFO : Bounds 0.494D-01 0.200D+00 0.198D+01 0.494D-01 :DIRM : MEMORY 8/8 RESCALE 3.694 RED 1.008 PRED 0.051 NEXT 0.050 :INFO : DMIXM and Projections 0.494D-01 0.504D-01 :DIRP : |BROYD|= 0.164D-04 |PRATT|= 0.745D-04 ANGLE= 89.6 DEGREES :DIRB : |BROYD|= 0.653D-04 |PRATT|= 0.388D-03 ANGLE= 49.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169331 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484561 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430774 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628878 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.761 0.000 0.000 366.761 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.761 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.761000000 partial forces ------- FeSe.scf0 -------- --------- :ITE405:405. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31472E+00 :EFG001: EFG = 0.46497 *10**21 V / m**2 V20 TOT/SRF= 0.40268 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23248 0.00000 0.00000 -0.23248 0.00000 0.00000 0.00000 -0.23248 0.00000 0.00000 -0.23248 0.00000 0.00000 0.00000 0.46497 0.00000 0.00000 0.46497 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.43694 *10**21 V / m**2 V20 TOT/SRF= -3.84250 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21847 0.00000 0.00000 2.21847 0.00000 0.00000 0.00000 2.21847 0.00000 0.00000 2.21847 0.00000 0.00000 0.00000 -4.43694 0.00000 0.00000 -4.43694 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.851 0.000 0.000 1789.851 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487628E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487628E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460254E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460254E-03 :DEN : DENSITY INTEGRALS = -6223.863316 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65659 0.65092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42494 -0.65659 -0.76835 v5,v5c,v5x 0.17180 0.65092 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694575 -3.5694575 -3.5609832 -3.5609832 -3.5575543 :EIG00006: -3.5556733 -3.1244468 -3.1243863 -3.1239378 -3.1239169 :EIG00011: -3.1234384 -3.1234384 -3.1233908 -3.1233908 -3.1227018 :EIG00016: -3.1226585 -0.6613470 -0.5701492 -0.0390453 0.0790530 :EIG00021: 0.0954727 0.0954727 0.1523253 0.1592878 0.1592878 :EIG00026: 0.2853222 0.2877968 0.3304405 0.3455169 0.3455169 :EIG00031: 0.3794802 0.4271574 0.5277911 0.5277911 0.5880422 :EIG00036: 0.7363900 0.7983315 0.8923217 0.8923217 0.9149946 :EIG00041: 1.2863315 1.3448165 1.3572707 1.3694781 1.3755208 :EIG00046: 1.3796414 1.3796414 1.4297772 1.4671729 1.4671729 :EIG00051: 1.5864059 1.5864059 1.6774056 1.7094306 1.8899914 :EIG00056: 1.9657495 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082627 0.146880 2.00000000 :BAN00023: 23 0.101088 0.159611 2.00000000 :BAN00024: 24 0.121866 0.179501 2.00000000 :BAN00025: 25 0.157481 0.241722 2.00000000 :BAN00026: 26 0.202895 0.289159 2.00000000 :BAN00027: 27 0.223805 0.300897 2.00000000 :BAN00028: 28 0.226010 0.330440 1.99945935 :BAN00029: 29 0.269953 0.359376 1.92612034 :BAN00030: 30 0.269953 0.359376 1.85897575 :BAN00031: 31 0.307329 0.454346 0.11875210 :BAN00032: 32 0.307595 0.455553 0.09669246 :BAN00033: 33 0.393838 0.527791 0.00000000 :BAN00034: 34 0.393838 0.527791 0.00000000 :BAN00035: 35 0.588042 0.851760 0.00000000 :BAN00036: 36 0.695173 0.862243 0.00000000 :BAN00037: 37 0.771432 0.970825 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83023 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42125 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049991 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4379 6.1840 0.0345 2.1280 4.3100 0.0000 1.3838 1.2382 1.2370 2.3250 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3906 0.1033 6.1279 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.560768 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643141 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183210.0437 0.0108 0.7440 1.4391 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0779 2.1687 0.0995 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.459630 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171004161 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5496592232 = 26.191670794 sum_i Sigma_oo(i)*n(i)/2= 81.9645846514 *n/2= 82.0016320966 :EORB -0.654427999146 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460371103 Ry :2S 001: 2S -59.384926454 Ry :2PP001: 2P* -51.087068890 Ry :2P 001: 2P -50.169652463 Ry :3S 001: 3S -6.055726738 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.079 0.000 0.000 -1423.079 :1S 002: 1S -918.028477305 Ry :2S 002: 2S -117.294149588 Ry :2PP002: 2P* -105.141747452 Ry :2P 002: 2P -102.072365588 Ry :3S 002: 3S -14.906889361 Ry :3PP002: 3P* -10.751586983 Ry :3P 002: 3P -10.320026154 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800436 0.000000 14883.078238 14888.878674 :RTO002: 2 54.278905 0.000000 39112.310167 39166.589072 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136950 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0490576 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6427434 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169331 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484561 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430774 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004960 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002985 :DIS : CHARGE DISTANCE ( 0.0004960 for atom 1 spin 1) 0.0003972 :BIG check (qbig,qrms,qtot) 0.165D-03 0.289D-03 0.397D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77561 DISTAN 0.805D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.401D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.253D+01 :INFO : Block 2 0.719D+00 :INFO : Block 3 0.105D+01 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 382 :INFO : Reduction 0.9932 Expected 0.0504 Next 0.0513 All 0.9896 :INFO : Bounds 0.499D-01 0.200D+00 0.195D+01 0.499D-01 :DIRM : MEMORY 8/8 RESCALE 3.725 RED 0.993 PRED 0.050 NEXT 0.051 :INFO : DMIXM and Projections 0.499D-01 0.513D-01 :DIRP : |BROYD|= 0.638D-05 |PRATT|= 0.757D-04 ANGLE= 62.7 DEGREES :DIRB : |BROYD|= 0.173D-04 |PRATT|= 0.388D-03 ANGLE= 57.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169342 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484563 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430766 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628877 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.772 0.000 0.000 366.772 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.772 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.772000000 partial forces ------- FeSe.scf0 -------- --------- :ITE406:406. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31472E+00 :EFG001: EFG = 0.46505 *10**21 V / m**2 V20 TOT/SRF= 0.40274 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23252 0.00000 0.00000 -0.23252 0.00000 0.00000 0.00000 -0.23252 0.00000 0.00000 -0.23252 0.00000 0.00000 0.00000 0.46505 0.00000 0.00000 0.46505 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.43707 *10**21 V / m**2 V20 TOT/SRF= -3.84261 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21853 0.00000 0.00000 2.21853 0.00000 0.00000 0.00000 2.21853 0.00000 0.00000 2.21853 0.00000 0.00000 0.00000 -4.43707 0.00000 0.00000 -4.43707 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.886 0.000 0.000 1789.886 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487658E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487658E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460245E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460245E-03 :DEN : DENSITY INTEGRALS = -6223.863305 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65659 0.65092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42494 -0.65659 -0.76835 v5,v5c,v5x 0.17180 0.65092 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694571 -3.5694571 -3.5609828 -3.5609828 -3.5575544 :EIG00006: -3.5556734 -3.1244472 -3.1243867 -3.1239382 -3.1239173 :EIG00011: -3.1234388 -3.1234388 -3.1233912 -3.1233912 -3.1227022 :EIG00016: -3.1226589 -0.6613474 -0.5701496 -0.0390454 0.0790530 :EIG00021: 0.0954725 0.0954725 0.1523255 0.1592875 0.1592875 :EIG00026: 0.2853222 0.2877968 0.3304408 0.3455169 0.3455169 :EIG00031: 0.3794805 0.4271574 0.5277910 0.5277910 0.5880420 :EIG00036: 0.7363899 0.7983314 0.8923216 0.8923216 0.9149945 :EIG00041: 1.2863316 1.3448165 1.3572706 1.3694781 1.3755208 :EIG00046: 1.3796412 1.3796412 1.4297770 1.4671729 1.4671729 :EIG00051: 1.5864059 1.5864059 1.6774056 1.7094305 1.8899913 :EIG00056: 1.9657496 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082627 0.146880 2.00000000 :BAN00023: 23 0.101088 0.159611 2.00000000 :BAN00024: 24 0.121866 0.179500 2.00000000 :BAN00025: 25 0.157480 0.241722 2.00000000 :BAN00026: 26 0.202895 0.289159 2.00000000 :BAN00027: 27 0.223805 0.300897 2.00000000 :BAN00028: 28 0.226010 0.330441 1.99945833 :BAN00029: 29 0.269953 0.359376 1.92612082 :BAN00030: 30 0.269953 0.359376 1.85897604 :BAN00031: 31 0.307329 0.454346 0.11875227 :BAN00032: 32 0.307595 0.455553 0.09669253 :BAN00033: 33 0.393839 0.527791 0.00000000 :BAN00034: 34 0.393839 0.527791 0.00000000 :BAN00035: 35 0.588042 0.851759 0.00000000 :BAN00036: 36 0.695173 0.862243 0.00000000 :BAN00037: 37 0.771432 0.970825 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83023 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42125 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049990 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4379 6.1840 0.0345 2.1280 4.3100 0.0000 1.3838 1.2382 1.2370 2.3250 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3906 0.1033 6.1279 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.560651 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643142 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183210.0437 0.0108 0.7440 1.4391 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7294 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: 0.1027 0.0779 2.1687 0.0995 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.459612 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000002 :SUM : SUM OF EIGENVALUES = -103.171011507 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5496592232 = 26.191670794 sum_i Sigma_oo(i)*n(i)/2= 81.9645846514 *n/2= 82.0016320966 :EORB -0.654427999146 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460371487 Ry :2S 001: 2S -59.384926151 Ry :2PP001: 2P* -51.087068665 Ry :2P 001: 2P -50.169652231 Ry :3S 001: 3S -6.055726474 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.101 0.000 0.000 -1423.101 :1S 002: 1S -918.028477095 Ry :2S 002: 2S -117.294149615 Ry :2PP002: 2P* -105.141747437 Ry :2P 002: 2P -102.072365579 Ry :3S 002: 3S -14.906889774 Ry :3PP002: 3P* -10.751587393 Ry :3P 002: 3P -10.320026569 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800437 0.000000 14883.078261 14888.878698 :RTO002: 2 54.278917 0.000000 39112.310160 39166.589077 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136955 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0490572 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6427447 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169342 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484563 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430766 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004943 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002967 :DIS : CHARGE DISTANCE ( 0.0004943 for atom 1 spin 1) 0.0003955 :BIG check (qbig,qrms,qtot) 0.165D-03 0.288D-03 0.396D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77561 DISTAN 0.804D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.400D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.254D+01 :INFO : Block 2 0.709D+00 :INFO : Block 3 0.108D+01 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 383 :INFO : Reduction 0.9977 Expected 0.0513 Next 0.0508 All 0.9974 :INFO : Bounds 0.500D-01 0.200D+00 0.197D+01 0.500D-01 :DIRM : MEMORY 8/8 RESCALE 3.759 RED 0.998 PRED 0.051 NEXT 0.051 :INFO : DMIXM and Projections 0.500D-01 0.508D-01 :DIRP : |BROYD|= 0.211D-04 |PRATT|= 0.764D-04 ANGLE= 103.1 DEGREES :DIRB : |BROYD|= 0.453D-04 |PRATT|= 0.388D-03 ANGLE= 105.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169351 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484560 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430764 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628876 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.785 0.000 0.000 366.785 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.785 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.785000000 partial forces ------- FeSe.scf0 -------- --------- :ITE407:407. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31472E+00 :EFG001: EFG = 0.46496 *10**21 V / m**2 V20 TOT/SRF= 0.40267 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23248 0.00000 0.00000 -0.23248 0.00000 0.00000 0.00000 -0.23248 0.00000 0.00000 -0.23248 0.00000 0.00000 0.00000 0.46496 0.00000 0.00000 0.46496 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.43704 *10**21 V / m**2 V20 TOT/SRF= -3.84259 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21852 0.00000 0.00000 2.21852 0.00000 0.00000 0.00000 2.21852 0.00000 0.00000 2.21852 0.00000 0.00000 0.00000 -4.43704 0.00000 0.00000 -4.43704 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.870 0.000 0.000 1789.870 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487454E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487454E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460285E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460285E-03 :DEN : DENSITY INTEGRALS = -6223.863268 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65660 0.65092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42494 -0.65660 -0.76835 v5,v5c,v5x 0.17180 0.65092 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694582 -3.5694582 -3.5609840 -3.5609840 -3.5575547 :EIG00006: -3.5556736 -3.1244472 -3.1243867 -3.1239382 -3.1239173 :EIG00011: -3.1234388 -3.1234388 -3.1233912 -3.1233912 -3.1227021 :EIG00016: -3.1226589 -0.6613470 -0.5701492 -0.0390453 0.0790527 :EIG00021: 0.0954725 0.0954725 0.1523247 0.1592877 0.1592877 :EIG00026: 0.2853219 0.2877966 0.3304397 0.3455166 0.3455166 :EIG00031: 0.3794794 0.4271574 0.5277910 0.5277910 0.5880423 :EIG00036: 0.7363898 0.7983315 0.8923216 0.8923216 0.9149947 :EIG00041: 1.2863315 1.3448167 1.3572708 1.3694781 1.3755209 :EIG00046: 1.3796414 1.3796414 1.4297772 1.4671730 1.4671730 :EIG00051: 1.5864060 1.5864060 1.6774060 1.7094306 1.8899917 :EIG00056: 1.9657493 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082627 0.146880 2.00000000 :BAN00023: 23 0.101088 0.159611 2.00000000 :BAN00024: 24 0.121866 0.179500 2.00000000 :BAN00025: 25 0.157481 0.241721 2.00000000 :BAN00026: 26 0.202895 0.289159 2.00000000 :BAN00027: 27 0.223805 0.300897 2.00000000 :BAN00028: 28 0.226010 0.330440 1.99946078 :BAN00029: 29 0.269952 0.359376 1.92611966 :BAN00030: 30 0.269952 0.359376 1.85897583 :BAN00031: 31 0.307329 0.454346 0.11875157 :BAN00032: 32 0.307594 0.455553 0.09669216 :BAN00033: 33 0.393838 0.527791 0.00000000 :BAN00034: 34 0.393838 0.527791 0.00000000 :BAN00035: 35 0.588042 0.851760 0.00000000 :BAN00036: 36 0.695173 0.862243 0.00000000 :BAN00037: 37 0.771432 0.970825 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83023 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42125 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049994 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4379 6.1840 0.0345 2.1280 4.3100 0.0000 1.3838 1.2382 1.2370 2.3250 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3906 0.1033 6.1279 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.560893 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643139 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183210.0437 0.0108 0.7440 1.4391 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0779 2.1687 0.0995 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.459598 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171025742 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5496592232 = 26.191670794 sum_i Sigma_oo(i)*n(i)/2= 81.9645846514 *n/2= 82.0016320966 :EORB -0.654427999146 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460370394 Ry :2S 001: 2S -59.384926737 Ry :2PP001: 2P* -51.087069052 Ry :2P 001: 2P -50.169652636 Ry :3S 001: 3S -6.055727361 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.088 0.000 0.000 -1423.088 :1S 002: 1S -918.028478319 Ry :2S 002: 2S -117.294150427 Ry :2PP002: 2P* -105.141748323 Ry :2P 002: 2P -102.072366454 Ry :3S 002: 3S -14.906889782 Ry :3PP002: 3P* -10.751587401 Ry :3P 002: 3P -10.320026564 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800436 0.000000 14883.078181 14888.878617 :RTO002: 2 54.278911 0.000000 39112.310174 39166.589085 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136912 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0490607 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6427422 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169351 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484560 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430764 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004996 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002989 :DIS : CHARGE DISTANCE ( 0.0004996 for atom 1 spin 1) 0.0003992 :BIG check (qbig,qrms,qtot) 0.167D-03 0.291D-03 0.399D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77560 DISTAN 0.807D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.403D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.255D+01 :INFO : Block 2 0.699D+00 :INFO : Block 3 0.112D+01 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 384 :INFO : Reduction 1.0054 Expected 0.0508 Next 0.0498 All 1.0062 :INFO : Bounds 0.497D-01 0.200D+00 0.201D+01 0.497D-01 :DIRM : MEMORY 8/8 RESCALE 3.803 RED 1.005 PRED 0.051 NEXT 0.050 :INFO : DMIXM and Projections 0.497D-01 0.498D-01 :DIRP : |BROYD|= 0.192D-04 |PRATT|= 0.771D-04 ANGLE= 61.9 DEGREES :DIRB : |BROYD|= 0.616D-04 |PRATT|= 0.388D-03 ANGLE= 47.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169362 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484562 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430757 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628878 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.782 0.000 0.000 366.782 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.782 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.782000000 partial forces ------- FeSe.scf0 -------- --------- :ITE408:408. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31472E+00 :EFG001: EFG = 0.46514 *10**21 V / m**2 V20 TOT/SRF= 0.40282 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23257 0.00000 0.00000 -0.23257 0.00000 0.00000 0.00000 -0.23257 0.00000 0.00000 -0.23257 0.00000 0.00000 0.00000 0.46514 0.00000 0.00000 0.46514 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.43655 *10**21 V / m**2 V20 TOT/SRF= -3.84217 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21828 0.00000 0.00000 2.21828 0.00000 0.00000 0.00000 2.21828 0.00000 0.00000 2.21828 0.00000 0.00000 0.00000 -4.43655 0.00000 0.00000 -4.43655 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.879 0.000 0.000 1789.879 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487615E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487615E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460303E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460303E-03 :DEN : DENSITY INTEGRALS = -6223.863240 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65659 0.65092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42494 -0.65659 -0.76835 v5,v5c,v5x 0.17180 0.65092 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694577 -3.5694577 -3.5609835 -3.5609835 -3.5575543 :EIG00006: -3.5556733 -3.1244478 -3.1243873 -3.1239388 -3.1239179 :EIG00011: -3.1234395 -3.1234395 -3.1233919 -3.1233919 -3.1227029 :EIG00016: -3.1226596 -0.6613474 -0.5701497 -0.0390454 0.0790528 :EIG00021: 0.0954725 0.0954725 0.1523250 0.1592875 0.1592875 :EIG00026: 0.2853221 0.2877967 0.3304402 0.3455168 0.3455168 :EIG00031: 0.3794798 0.4271573 0.5277909 0.5277909 0.5880420 :EIG00036: 0.7363897 0.7983315 0.8923216 0.8923216 0.9149947 :EIG00041: 1.2863315 1.3448167 1.3572706 1.3694780 1.3755209 :EIG00046: 1.3796414 1.3796414 1.4297770 1.4671728 1.4671728 :EIG00051: 1.5864058 1.5864058 1.6774054 1.7094306 1.8899911 :EIG00056: 1.9657494 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082627 0.146880 2.00000000 :BAN00023: 23 0.101088 0.159611 2.00000000 :BAN00024: 24 0.121866 0.179500 2.00000000 :BAN00025: 25 0.157480 0.241721 2.00000000 :BAN00026: 26 0.202895 0.289159 2.00000000 :BAN00027: 27 0.223805 0.300897 2.00000000 :BAN00028: 28 0.226010 0.330440 1.99945967 :BAN00029: 29 0.269953 0.359376 1.92612013 :BAN00030: 30 0.269953 0.359376 1.85897599 :BAN00031: 31 0.307329 0.454346 0.11875186 :BAN00032: 32 0.307594 0.455553 0.09669234 :BAN00033: 33 0.393838 0.527791 0.00000000 :BAN00034: 34 0.393838 0.527791 0.00000000 :BAN00035: 35 0.588042 0.851760 0.00000000 :BAN00036: 36 0.695173 0.862243 0.00000000 :BAN00037: 37 0.771432 0.970825 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83023 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42125 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049991 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4379 6.1840 0.0345 2.1280 4.3100 0.0000 1.3838 1.2382 1.2370 2.3250 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3906 0.1033 6.1279 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.560859 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643142 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183210.0437 0.0108 0.7440 1.4391 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0779 2.1687 0.0995 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.459625 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171033946 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5496592232 = 26.191670794 sum_i Sigma_oo(i)*n(i)/2= 81.9645846514 *n/2= 82.0016320966 :EORB -0.654427999146 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460370579 Ry :2S 001: 2S -59.384926604 Ry :2PP001: 2P* -51.087068961 Ry :2P 001: 2P -50.169652541 Ry :3S 001: 3S -6.055726928 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.092 0.000 0.000 -1423.092 :1S 002: 1S -918.028478811 Ry :2S 002: 2S -117.294150946 Ry :2PP002: 2P* -105.141748833 Ry :2P 002: 2P -102.072366965 Ry :3S 002: 3S -14.906890468 Ry :3PP002: 3P* -10.751588086 Ry :3P 002: 3P -10.320027250 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800434 0.000000 14883.078210 14888.878644 :RTO002: 2 54.278922 0.000000 39112.310174 39166.589096 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136925 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0490577 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6427446 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169362 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484562 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430757 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004961 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002962 :DIS : CHARGE DISTANCE ( 0.0004961 for atom 1 spin 1) 0.0003962 :BIG check (qbig,qrms,qtot) 0.165D-03 0.289D-03 0.396D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77561 DISTAN 0.801D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.399D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.256D+01 :INFO : Block 2 0.690D+00 :INFO : Block 3 0.116D+01 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 385 :INFO : Reduction 0.9918 Expected 0.0498 Next 0.0505 All 0.9916 :INFO : Bounds 0.501D-01 0.200D+00 0.198D+01 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 3.849 RED 0.992 PRED 0.050 NEXT 0.051 :INFO : DMIXM and Projections 0.501D-01 0.505D-01 :DIRP : |BROYD|= 0.270D-04 |PRATT|= 0.781D-04 ANGLE= 57.2 DEGREES :DIRB : |BROYD|= 0.718D-04 |PRATT|= 0.388D-03 ANGLE= 47.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169364 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484573 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430746 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628877 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.787 0.000 0.000 366.787 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.787 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.787000000 partial forces ------- FeSe.scf0 -------- --------- :ITE409:409. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31472E+00 :EFG001: EFG = 0.46522 *10**21 V / m**2 V20 TOT/SRF= 0.40289 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23261 0.00000 0.00000 -0.23261 0.00000 0.00000 0.00000 -0.23261 0.00000 0.00000 -0.23261 0.00000 0.00000 0.00000 0.46522 0.00000 0.00000 0.46522 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.43585 *10**21 V / m**2 V20 TOT/SRF= -3.84155 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21792 0.00000 0.00000 2.21792 0.00000 0.00000 0.00000 2.21792 0.00000 0.00000 2.21792 0.00000 0.00000 0.00000 -4.43585 0.00000 0.00000 -4.43585 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.898 0.000 0.000 1789.898 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487826E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487826E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460322E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460322E-03 :DEN : DENSITY INTEGRALS = -6223.863185 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65659 0.65092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42494 -0.65659 -0.76835 v5,v5c,v5x 0.17180 0.65092 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694568 -3.5694568 -3.5609826 -3.5609826 -3.5575536 :EIG00006: -3.5556726 -3.1244489 -3.1243885 -3.1239399 -3.1239190 :EIG00011: -3.1234408 -3.1234408 -3.1233932 -3.1233932 -3.1227043 :EIG00016: -3.1226610 -0.6613480 -0.5701504 -0.0390454 0.0790532 :EIG00021: 0.0954725 0.0954725 0.1523257 0.1592872 0.1592872 :EIG00026: 0.2853227 0.2877971 0.3304412 0.3455172 0.3455172 :EIG00031: 0.3794805 0.4271569 0.5277908 0.5277908 0.5880416 :EIG00036: 0.7363897 0.7983316 0.8923216 0.8923216 0.9149945 :EIG00041: 1.2863313 1.3448164 1.3572703 1.3694777 1.3755209 :EIG00046: 1.3796413 1.3796413 1.4297767 1.4671724 1.4671724 :EIG00051: 1.5864055 1.5864055 1.6774047 1.7094305 1.8899905 :EIG00056: 1.9657495 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082627 0.146879 2.00000000 :BAN00023: 23 0.101088 0.159612 2.00000000 :BAN00024: 24 0.121866 0.179500 2.00000000 :BAN00025: 25 0.157480 0.241722 2.00000000 :BAN00026: 26 0.202896 0.289160 2.00000000 :BAN00027: 27 0.223805 0.300897 2.00000000 :BAN00028: 28 0.226011 0.330441 1.99945796 :BAN00029: 29 0.269953 0.359376 1.92612088 :BAN00030: 30 0.269953 0.359376 1.85897580 :BAN00031: 31 0.307330 0.454346 0.11875251 :BAN00032: 32 0.307595 0.455553 0.09669284 :BAN00033: 33 0.393839 0.527791 0.00000000 :BAN00034: 34 0.393839 0.527791 0.00000000 :BAN00035: 35 0.588042 0.851759 0.00000000 :BAN00036: 36 0.695173 0.862243 0.00000000 :BAN00037: 37 0.771432 0.970825 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83023 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42125 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049984 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4379 6.1840 0.0345 2.1280 4.3100 0.0000 1.3838 1.2382 1.2370 2.3250 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3906 0.1033 6.1279 0.2523 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.560812 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643146 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183210.0437 0.0108 0.7440 1.4391 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0779 2.1687 0.0995 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.459660 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171046319 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5496592232 = 26.191670794 sum_i Sigma_oo(i)*n(i)/2= 81.9645846514 *n/2= 82.0016320966 :EORB -0.654427999146 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460371402 Ry :2S 001: 2S -59.384926461 Ry :2PP001: 2P* -51.087068944 Ry :2P 001: 2P -50.169652512 Ry :3S 001: 3S -6.055726074 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.105 0.000 0.000 -1423.105 :1S 002: 1S -918.028479929 Ry :2S 002: 2S -117.294152078 Ry :2PP002: 2P* -105.141749957 Ry :2P 002: 2P -102.072368091 Ry :3S 002: 3S -14.906891740 Ry :3PP002: 3P* -10.751589354 Ry :3P 002: 3P -10.320028519 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800428 0.000000 14883.078264 14888.878692 :RTO002: 2 54.278940 0.000000 39112.310170 39166.589110 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136967 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0490511 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6427491 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169364 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484573 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430746 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004895 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002914 :DIS : CHARGE DISTANCE ( 0.0004895 for atom 1 spin 1) 0.0003904 :BIG check (qbig,qrms,qtot) 0.163D-03 0.285D-03 0.390D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77561 DISTAN 0.790D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.394D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.280D+01 :INFO : Block 2 0.673D+00 :INFO : Block 3 0.123D+01 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 386 :INFO : Reduction 0.9873 Expected 0.0505 Next 0.2755 All 0.9878 :INFO : Bounds 0.508D-01 0.200D+00 0.363D+00 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 4.260 RED 0.987 PRED 0.051 NEXT 0.275 :INFO : DMIXM and Projections 0.508D-01 0.275D+00 :DIRP : |BROYD|= 0.110D-02 |PRATT|= 0.864D-04 ANGLE= 48.8 DEGREES :DIRB : |BROYD|= 0.497D-02 |PRATT|= 0.390D-03 ANGLE= 43.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170849 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485145 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429431 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628876 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.793 0.000 0.000 366.793 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.793 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.793000000 partial forces ------- FeSe.scf0 -------- --------- :ITE410:410. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31472E+00 :EFG001: EFG = 0.48455 *10**21 V / m**2 V20 TOT/SRF= 0.41963 -0.05008 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24228 0.00000 0.00000 -0.24228 0.00000 0.00000 0.00000 -0.24228 0.00000 0.00000 -0.24228 0.00000 0.00000 0.00000 0.48455 0.00000 0.00000 0.48455 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 Se VCOUL-ZERO = 0.12963E+00 :EFG002: EFG = -4.41586 *10**21 V / m**2 V20 TOT/SRF= -3.82424 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20793 0.00000 0.00000 2.20793 0.00000 0.00000 0.00000 2.20793 0.00000 0.00000 2.20793 0.00000 0.00000 0.00000 -4.41586 0.00000 0.00000 -4.41586 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.700 0.000 0.000 1790.700 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5494883E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5494883E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462594E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462594E-03 :DEN : DENSITY INTEGRALS = -6223.862543 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65653 0.65092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42488 -0.65653 -0.76835 v5,v5c,v5x 0.17179 0.65092 -0.47913 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07541 0.75325 -0.67783 v5,v5c,v5x 0.07541 0.75325 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693759 -3.5693759 -3.5609012 -3.5609012 -3.5574848 :EIG00006: -3.5556037 -3.1245205 -3.1244600 -3.1240111 -3.1239902 :EIG00011: -3.1235159 -3.1235159 -3.1234684 -3.1234684 -3.1227809 :EIG00016: -3.1227377 -0.6613809 -0.5701916 -0.0390415 0.0790876 :EIG00021: 0.0954907 0.0954907 0.1523877 0.1592793 0.1592793 :EIG00026: 0.2853783 0.2878408 0.3305220 0.3455647 0.3455647 :EIG00031: 0.3795516 0.4271478 0.5277964 0.5277964 0.5880282 :EIG00036: 0.7364077 0.7983494 0.8923297 0.8923297 0.9149995 :EIG00041: 1.2863314 1.3448247 1.3572591 1.3694708 1.3755316 :EIG00046: 1.3796539 1.3796539 1.4297613 1.4671602 1.4671602 :EIG00051: 1.5863941 1.5863941 1.6773795 1.7094368 1.8899606 :EIG00056: 1.9657671 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082640 0.146876 2.00000000 :BAN00023: 23 0.101112 0.159673 2.00000000 :BAN00024: 24 0.121882 0.179499 2.00000000 :BAN00025: 25 0.157472 0.241783 2.00000000 :BAN00026: 26 0.202950 0.289217 2.00000000 :BAN00027: 27 0.223853 0.300931 2.00000000 :BAN00028: 28 0.226059 0.330522 1.99932604 :BAN00029: 29 0.270017 0.359419 1.92617691 :BAN00030: 30 0.270017 0.359419 1.85896764 :BAN00031: 31 0.307392 0.454369 0.11879897 :BAN00032: 32 0.307657 0.455575 0.09673044 :BAN00033: 33 0.393896 0.527796 0.00000000 :BAN00034: 34 0.393896 0.527796 0.00000000 :BAN00035: 35 0.588028 0.851758 0.00000000 :BAN00036: 36 0.695179 0.862245 0.00000000 :BAN00037: 37 0.771444 0.970832 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83029 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42130 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049508 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4379 6.1836 0.0345 2.1280 4.3100 0.0000 1.3838 1.2380 1.2370 2.3248 0.0000 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: 0.0621 -0.6221 6.0473 -3.5327 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0517 0.3906 0.1033 6.1274 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.557774 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643475 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7441 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0779 2.1690 0.0995 0.0618 0.2132 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.462229 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171039866 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5496592232 = 26.191670794 sum_i Sigma_oo(i)*n(i)/2= 81.9645846514 *n/2= 82.0016320966 :EORB -0.654427999146 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460309515 Ry :2S 001: 2S -59.384856028 Ry :2PP001: 2P* -51.086999683 Ry :2P 001: 2P -50.169583158 Ry :3S 001: 3S -6.055646649 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.419 0.000 0.000 -1423.419 :1S 002: 1S -918.028528192 Ry :2S 002: 2S -117.294204974 Ry :2PP002: 2P* -105.141801458 Ry :2P 002: 2P -102.072419780 Ry :3S 002: 3S -14.906967195 Ry :3PP002: 3P* -10.751664562 Ry :3P 002: 3P -10.320104012 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800029 0.000000 14883.079912 14888.879942 :RTO002: 2 54.280288 0.000000 39112.310667 39166.590955 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139914 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485751 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430778 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170849 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485145 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429431 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001240 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001181 :DIS : CHARGE DISTANCE ( 0.0001240 for atom 1 spin 1) 0.0001210 :BIG check (qbig,qrms,qtot) 0.413D-04 0.856D-04 0.121D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77576 DISTAN 0.400D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.961D-03 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.269D+01 :INFO : Block 2 0.681D+00 :INFO : Block 3 0.119D+01 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 387 :INFO : Reduction 0.3972 Expected 0.2755 Next 0.9994 All 0.2611 :INFO : Bounds 0.102D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.061 RED 0.397 PRED 0.275 NEXT 0.999 :INFO : DMIXM and Projections 0.100D+00 0.999D+00 :DIRP : |BROYD|= 0.818D-04 |PRATT|= 0.821D-04 ANGLE= 2.2 DEGREES :DIRB : |BROYD|= 0.200D-03 |PRATT|= 0.200D-03 ANGLE= 1.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170462 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485203 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429566 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628779 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.281 0.000 0.000 367.281 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.281 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.281000000 partial forces ------- FeSe.scf0 -------- --------- :ITE411:411. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31473E+00 :EFG001: EFG = 0.48388 *10**21 V / m**2 V20 TOT/SRF= 0.41905 -0.05008 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24194 0.00000 0.00000 -0.24194 0.00000 0.00000 0.00000 -0.24194 0.00000 0.00000 -0.24194 0.00000 0.00000 0.00000 0.48388 0.00000 0.00000 0.48388 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 Se VCOUL-ZERO = 0.12963E+00 :EFG002: EFG = -4.41762 *10**21 V / m**2 V20 TOT/SRF= -3.82577 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20881 0.00000 0.00000 2.20881 0.00000 0.00000 0.00000 2.20881 0.00000 0.00000 2.20881 0.00000 0.00000 0.00000 -4.41762 0.00000 0.00000 -4.41762 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.390 0.000 0.000 1790.390 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5494729E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5494729E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462653E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462653E-03 :DEN : DENSITY INTEGRALS = -6223.863534 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65652 0.65091 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42487 -0.65652 -0.76835 v5,v5c,v5x 0.17179 0.65091 -0.47912 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67783 v5,v5c,v5x 0.07541 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693669 -3.5693669 -3.5608922 -3.5608922 -3.5574785 :EIG00006: -3.5555974 -3.1245123 -3.1244518 -3.1240029 -3.1239821 :EIG00011: -3.1235072 -3.1235072 -3.1234597 -3.1234597 -3.1227721 :EIG00016: -3.1227288 -0.6613766 -0.5701868 -0.0390397 0.0790930 :EIG00021: 0.0954961 0.0954961 0.1523954 0.1592836 0.1592836 :EIG00026: 0.2853838 0.2878452 0.3305308 0.3455703 0.3455703 :EIG00031: 0.3795602 0.4271490 0.5278008 0.5278008 0.5880309 :EIG00036: 0.7364130 0.7983505 0.8923309 0.8923309 0.9150000 :EIG00041: 1.2863316 1.3448231 1.3572605 1.3694720 1.3755308 :EIG00046: 1.3796564 1.3796564 1.4297633 1.4671605 1.4671605 :EIG00051: 1.5863944 1.5863944 1.6773819 1.7094388 1.8899643 :EIG00056: 1.9657687 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082645 0.146880 2.00000000 :BAN00023: 23 0.101117 0.159680 2.00000000 :BAN00024: 24 0.121888 0.179504 2.00000000 :BAN00025: 25 0.157477 0.241791 2.00000000 :BAN00026: 26 0.202956 0.289222 2.00000000 :BAN00027: 27 0.223859 0.300934 2.00000000 :BAN00028: 28 0.226065 0.330531 1.99931267 :BAN00029: 29 0.270023 0.359424 1.92618227 :BAN00030: 30 0.270023 0.359424 1.85896667 :BAN00031: 31 0.307399 0.454373 0.11880436 :BAN00032: 32 0.307664 0.455580 0.09673403 :BAN00033: 33 0.393902 0.527801 0.00000000 :BAN00034: 34 0.393902 0.527801 0.00000000 :BAN00035: 35 0.588031 0.851761 0.00000000 :BAN00036: 36 0.695181 0.862246 0.00000000 :BAN00037: 37 0.771444 0.970835 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83030 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049486 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1835 0.0345 2.1280 4.3100 0.0000 1.3840 1.2375 1.2377 2.3242 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0517 0.3906 0.1033 6.1274 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.563248 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643528 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.469417 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170055286 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5359259608 = 26.1895796454 sum_i Sigma_oo(i)*n(i)/2= 81.9520351548 *n/2= 81.9857335763 :EORB -0.654109712072 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460296385 Ry :2S 001: 2S -59.384843539 Ry :2PP001: 2P* -51.086987044 Ry :2P 001: 2P -50.169570533 Ry :3S 001: 3S -6.055638372 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.271 0.000 0.000 -1423.271 :1S 002: 1S -918.028520811 Ry :2S 002: 2S -117.294196554 Ry :2PP002: 2P* -105.141793201 Ry :2P 002: 2P -102.072411501 Ry :3S 002: 3S -14.906958410 Ry :3PP002: 3P* -10.751655829 Ry :3P 002: 3P -10.320095302 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799804 0.000000 14883.079534 14888.879339 :RTO002: 2 54.281626 0.000000 39112.310486 39166.592112 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139305 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485524 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431309 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170462 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485203 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429566 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001648 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001502 :DIS : CHARGE DISTANCE ( 0.0001648 for atom 1 spin 1) 0.0001575 :BIG check (qbig,qrms,qtot) 0.549D-04 0.112D-03 0.158D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77576 DISTAN 0.403D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.146D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.267D+01 :INFO : Block 2 0.685D+00 :INFO : Block 3 0.117D+01 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 388 :INFO : Reduction 1.2884 Expected 0.9994 Next 0.5992 All 1.4468 :INFO : Bounds 0.692D-01 0.200D+00 0.167D+00 0.692D-01 :DIRM : MEMORY 8/8 RESCALE 4.018 RED 1.288 PRED 0.999 NEXT 0.599 :INFO : DMIXM and Projections 0.692D-01 0.599D+00 :DIRP : |BROYD|= 0.535D-04 |PRATT|= 0.565D-04 ANGLE= 38.4 DEGREES :DIRB : |BROYD|= 0.224D-03 |PRATT|= 0.200D-03 ANGLE= 39.5 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170388 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485188 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429618 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627878 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.119 0.000 0.000 367.119 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.119 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.119000000 partial forces ------- FeSe.scf0 -------- --------- :ITE412:412. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31472E+00 :EFG001: EFG = 0.48352 *10**21 V / m**2 V20 TOT/SRF= 0.41874 -0.05009 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24176 0.00000 0.00000 -0.24176 0.00000 0.00000 0.00000 -0.24176 0.00000 0.00000 -0.24176 0.00000 0.00000 0.00000 0.48352 0.00000 0.00000 0.48352 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 Se VCOUL-ZERO = 0.12963E+00 :EFG002: EFG = -4.41892 *10**21 V / m**2 V20 TOT/SRF= -3.82690 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20946 0.00000 0.00000 2.20946 0.00000 0.00000 0.00000 2.20946 0.00000 0.00000 2.20946 0.00000 0.00000 0.00000 -4.41892 0.00000 0.00000 -4.41892 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.380 0.000 0.000 1790.380 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5494471E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5494471E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462507E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462507E-03 :DEN : DENSITY INTEGRALS = -6223.863804 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65652 0.65091 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42487 -0.65652 -0.76835 v5,v5c,v5x 0.17179 0.65091 -0.47912 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67783 v5,v5c,v5x 0.07541 0.75324 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693662 -3.5693662 -3.5608914 -3.5608914 -3.5574786 :EIG00006: -3.5555975 -3.1245092 -3.1244487 -3.1239998 -3.1239789 :EIG00011: -3.1235038 -3.1235038 -3.1234563 -3.1234563 -3.1227686 :EIG00016: -3.1227253 -0.6613757 -0.5701855 -0.0390396 0.0790930 :EIG00021: 0.0954963 0.0954963 0.1523955 0.1592842 0.1592842 :EIG00026: 0.2853836 0.2878454 0.3305310 0.3455703 0.3455703 :EIG00031: 0.3795612 0.4271500 0.5278018 0.5278018 0.5880312 :EIG00036: 0.7364133 0.7983504 0.8923308 0.8923308 0.9149998 :EIG00041: 1.2863323 1.3448233 1.3572609 1.3694727 1.3755307 :EIG00046: 1.3796558 1.3796558 1.4297636 1.4671612 1.4671612 :EIG00051: 1.5863954 1.5863954 1.6773826 1.7094386 1.8899651 :EIG00056: 1.9657692 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082646 0.146881 2.00000000 :BAN00023: 23 0.101118 0.159681 2.00000000 :BAN00024: 24 0.121888 0.179504 2.00000000 :BAN00025: 25 0.157477 0.241791 2.00000000 :BAN00026: 26 0.202956 0.289222 2.00000000 :BAN00027: 27 0.223859 0.300935 2.00000000 :BAN00028: 28 0.226064 0.330531 1.99931263 :BAN00029: 29 0.270023 0.359424 1.92618262 :BAN00030: 30 0.270023 0.359424 1.85896675 :BAN00031: 31 0.307399 0.454374 0.11880413 :BAN00032: 32 0.307664 0.455580 0.09673387 :BAN00033: 33 0.393903 0.527802 0.00000000 :BAN00034: 34 0.393903 0.527802 0.00000000 :BAN00035: 35 0.588031 0.851761 0.00000000 :BAN00036: 36 0.695182 0.862246 0.00000000 :BAN00037: 37 0.771445 0.970835 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83030 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049491 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1835 0.0345 2.1280 4.3100 0.0000 1.3841 1.2375 1.2377 2.3242 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0517 0.3906 0.1033 6.1274 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.562992 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643521 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.469351 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169974033 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5359259608 = 26.1895796454 sum_i Sigma_oo(i)*n(i)/2= 81.9520351548 *n/2= 81.9857335763 :EORB -0.654109712072 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460293506 Ry :2S 001: 2S -59.384840284 Ry :2PP001: 2P* -51.086983784 Ry :2P 001: 2P -50.169567274 Ry :3S 001: 3S -6.055637767 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.265 0.000 0.000 -1423.265 :1S 002: 1S -918.028517202 Ry :2S 002: 2S -117.294193230 Ry :2PP002: 2P* -105.141789852 Ry :2P 002: 2P -102.072408156 Ry :3S 002: 3S -14.906955020 Ry :3PP002: 3P* -10.751652451 Ry :3P 002: 3P -10.320091927 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799825 0.000000 14883.079498 14888.879323 :RTO002: 2 54.281584 0.000000 39112.310476 39166.592060 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139339 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485576 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431240 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170388 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485188 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429618 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001542 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001403 :DIS : CHARGE DISTANCE ( 0.0001542 for atom 1 spin 1) 0.0001473 :BIG check (qbig,qrms,qtot) 0.514D-04 0.104D-03 0.147D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77576 DISTAN 0.379D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.135D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.263D+01 :INFO : Block 2 0.689D+00 :INFO : Block 3 0.115D+01 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 389 :INFO : Reduction 0.9325 Expected 0.5992 Next 0.4408 All 0.9250 :INFO : Bounds 0.748D-01 0.200D+00 0.227D+00 0.748D-01 :DIRM : MEMORY 8/8 RESCALE 3.945 RED 0.933 PRED 0.599 NEXT 0.441 :INFO : DMIXM and Projections 0.748D-01 0.441D+00 :DIRP : |BROYD|= 0.441D-03 |PRATT|= 0.565D-04 ANGLE= 37.1 DEGREES :DIRB : |BROYD|= 0.174D-02 |PRATT|= 0.200D-03 ANGLE= 35.3 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169632 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485134 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430050 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627879 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.115 0.000 0.000 367.115 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.115 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.115000000 partial forces ------- FeSe.scf0 -------- --------- :ITE413:413. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31471E+00 :EFG001: EFG = 0.48234 *10**21 V / m**2 V20 TOT/SRF= 0.41772 -0.05011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24117 0.00000 0.00000 -0.24117 0.00000 0.00000 0.00000 -0.24117 0.00000 0.00000 -0.24117 0.00000 0.00000 0.00000 0.48234 0.00000 0.00000 0.48234 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.43037 *10**21 V / m**2 V20 TOT/SRF= -3.83681 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21518 0.00000 0.00000 2.21518 0.00000 0.00000 0.00000 2.21518 0.00000 0.00000 2.21518 0.00000 0.00000 0.00000 -4.43037 0.00000 0.00000 -4.43037 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.302 0.000 0.000 1790.302 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492351E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492351E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461341E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461341E-03 :DEN : DENSITY INTEGRALS = -6223.866822 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65654 0.65093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42488 -0.65654 -0.76834 v5,v5c,v5x 0.17180 0.65093 -0.47913 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07541 0.75324 -0.67782 v5,v5c,v5x 0.07541 0.75324 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693446 -3.5693446 -3.5608696 -3.5608696 -3.5574695 :EIG00006: -3.5555883 -3.1244831 -3.1244226 -3.1239737 -3.1239528 :EIG00011: -3.1234755 -3.1234755 -3.1234280 -3.1234280 -3.1227395 :EIG00016: -3.1226962 -0.6613686 -0.5701758 -0.0390373 0.0790990 :EIG00021: 0.0955019 0.0955019 0.1524076 0.1592904 0.1592904 :EIG00026: 0.2853907 0.2878544 0.3305467 0.3455786 0.3455786 :EIG00031: 0.3795833 0.4271607 0.5278146 0.5278146 0.5880329 :EIG00036: 0.7364197 0.7983518 0.8923310 0.8923310 0.9149986 :EIG00041: 1.2863404 1.3448267 1.3572650 1.3694804 1.3755304 :EIG00046: 1.3796507 1.3796507 1.4297644 1.4671681 1.4671681 :EIG00051: 1.5864044 1.5864044 1.6773874 1.7094376 1.8899700 :EIG00056: 1.9657765 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082651 0.146888 2.00000000 :BAN00023: 23 0.101125 0.159693 2.00000000 :BAN00024: 24 0.121895 0.179510 2.00000000 :BAN00025: 25 0.157483 0.241803 2.00000000 :BAN00026: 26 0.202964 0.289229 2.00000000 :BAN00027: 27 0.223866 0.300944 2.00000000 :BAN00028: 28 0.226067 0.330547 1.99928642 :BAN00029: 29 0.270031 0.359432 1.92619673 :BAN00030: 30 0.270031 0.359432 1.85896878 :BAN00031: 31 0.307409 0.454386 0.11880995 :BAN00032: 32 0.307674 0.455592 0.09673812 :BAN00033: 33 0.393918 0.527815 0.00000000 :BAN00034: 34 0.393918 0.527815 0.00000000 :BAN00035: 35 0.588033 0.851762 0.00000000 :BAN00036: 36 0.695189 0.862252 0.00000000 :BAN00037: 37 0.771451 0.970840 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83031 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049476 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1835 0.0345 2.1280 4.3100 0.0000 1.3841 1.2375 1.2377 2.3242 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0517 0.3906 0.1033 6.1274 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.559326 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643492 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7294 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: 0.1027 0.0780 2.1690 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.469161 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168997023 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5359259608 = 26.1895796454 sum_i Sigma_oo(i)*n(i)/2= 81.9520351548 *n/2= 81.9857335763 :EORB -0.654109712072 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460251683 Ry :2S 001: 2S -59.384793140 Ry :2PP001: 2P* -51.086936755 Ry :2P 001: 2P -50.169520240 Ry :3S 001: 3S -6.055618337 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.196 0.000 0.000 -1423.196 :1S 002: 1S -918.028485575 Ry :2S 002: 2S -117.294164221 Ry :2PP002: 2P* -105.141760582 Ry :2P 002: 2P -102.072378924 Ry :3S 002: 3S -14.906926580 Ry :3PP002: 3P* -10.751624118 Ry :3P 002: 3P -10.320063647 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799991 0.000000 14883.079122 14888.879113 :RTO002: 2 54.281271 0.000000 39112.310365 39166.591636 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140212 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485430 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430949 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169632 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485134 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430050 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000381 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000855 :DIS : CHARGE DISTANCE ( 0.0000855 for atom 2 spin 1) 0.0000618 :BIG check (qbig,qrms,qtot) 0.285D-04 0.468D-04 0.618D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77578 DISTAN 0.238D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.509D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.251D+01 :INFO : Block 2 0.707D+00 :INFO : Block 3 0.109D+01 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 390 :INFO : Reduction 0.5178 Expected 0.4408 Next 0.9804 All 0.4012 :INFO : Bounds 0.150D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.724 RED 0.518 PRED 0.441 NEXT 0.980 :INFO : DMIXM and Projections 0.102D+00 0.980D+00 :DIRP : |BROYD|= 0.600D-04 |PRATT|= 0.456D-04 ANGLE= 20.6 DEGREES :DIRB : |BROYD|= 0.153D-03 |PRATT|= 0.109D-03 ANGLE= 33.5 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169328 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485163 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430173 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627875 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.106 0.000 0.000 367.106 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.106 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.106000000 partial forces ------- FeSe.scf0 -------- --------- :ITE414:414. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31471E+00 :EFG001: EFG = 0.48195 *10**21 V / m**2 V20 TOT/SRF= 0.41738 -0.05012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24098 0.00000 0.00000 -0.24098 0.00000 0.00000 0.00000 -0.24098 0.00000 0.00000 -0.24098 0.00000 0.00000 0.00000 0.48195 0.00000 0.00000 0.48195 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.43189 *10**21 V / m**2 V20 TOT/SRF= -3.83813 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21594 0.00000 0.00000 2.21594 0.00000 0.00000 0.00000 2.21594 0.00000 0.00000 2.21594 0.00000 0.00000 0.00000 -4.43189 0.00000 0.00000 -4.43189 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.161 0.000 0.000 1790.161 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491615E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491615E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461348E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461348E-03 :DEN : DENSITY INTEGRALS = -6223.867261 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65654 0.65093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42488 -0.65654 -0.76835 v5,v5c,v5x 0.17180 0.65093 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693413 -3.5693413 -3.5608662 -3.5608662 -3.5574695 :EIG00006: -3.5555883 -3.1244774 -3.1244169 -3.1239681 -3.1239472 :EIG00011: -3.1234695 -3.1234695 -3.1234219 -3.1234219 -3.1227333 :EIG00016: -3.1226900 -0.6613659 -0.5701724 -0.0390367 0.0791008 :EIG00021: 0.0955035 0.0955035 0.1524099 0.1592923 0.1592923 :EIG00026: 0.2853912 0.2878552 0.3305498 0.3455795 0.3455795 :EIG00031: 0.3795866 0.4271622 0.5278167 0.5278167 0.5880341 :EIG00036: 0.7364218 0.7983515 0.8923311 0.8923311 0.9149982 :EIG00041: 1.2863410 1.3448264 1.3572660 1.3694814 1.3755297 :EIG00046: 1.3796506 1.3796506 1.4297651 1.4671689 1.4671689 :EIG00051: 1.5864054 1.5864054 1.6773891 1.7094378 1.8899723 :EIG00056: 1.9657770 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082653 0.146890 2.00000000 :BAN00023: 23 0.101127 0.159695 2.00000000 :BAN00024: 24 0.121897 0.179512 2.00000000 :BAN00025: 25 0.157485 0.241805 2.00000000 :BAN00026: 26 0.202965 0.289230 2.00000000 :BAN00027: 27 0.223867 0.300945 2.00000000 :BAN00028: 28 0.226067 0.330550 1.99927836 :BAN00029: 29 0.270032 0.359433 1.92619993 :BAN00030: 30 0.270032 0.359433 1.85897157 :BAN00031: 31 0.307410 0.454388 0.11881161 :BAN00032: 32 0.307675 0.455594 0.09673852 :BAN00033: 33 0.393920 0.527817 0.00000000 :BAN00034: 34 0.393920 0.527817 0.00000000 :BAN00035: 35 0.588034 0.851763 0.00000000 :BAN00036: 36 0.695190 0.862252 0.00000000 :BAN00037: 37 0.771452 0.970842 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83031 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049477 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1835 0.0345 2.1280 4.3100 0.0000 1.3841 1.2375 1.2377 2.3243 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1274 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.558332 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643483 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.469117 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168803337 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5359259608 = 26.1895796454 sum_i Sigma_oo(i)*n(i)/2= 81.9520351548 *n/2= 81.9857335763 :EORB -0.654109712072 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460247397 Ry :2S 001: 2S -59.384788519 Ry :2PP001: 2P* -51.086932134 Ry :2P 001: 2P -50.169515619 Ry :3S 001: 3S -6.055615946 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.116 0.000 0.000 -1423.116 :1S 002: 1S -918.028484246 Ry :2S 002: 2S -117.294161355 Ry :2PP002: 2P* -105.141758021 Ry :2P 002: 2P -102.072376322 Ry :3S 002: 3S -14.906920501 Ry :3PP002: 3P* -10.751618075 Ry :3P 002: 3P -10.320057568 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800013 0.000000 14883.078752 14888.878765 :RTO002: 2 54.281152 0.000000 39112.310250 39166.591402 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140383 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485440 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430854 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169328 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485163 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430173 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000378 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000676 :DIS : CHARGE DISTANCE ( 0.0000676 for atom 2 spin 1) 0.0000527 :BIG check (qbig,qrms,qtot) 0.225D-04 0.387D-04 0.527D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77577 DISTAN 0.208D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.431D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.240D+01 :INFO : Block 2 0.725D+00 :INFO : Block 3 0.104D+01 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 391 :INFO : Reduction 0.8611 Expected 0.9804 Next 0.4062 All 0.8510 :INFO : Bounds 0.120D+00 0.200D+00 0.246D+00 0.120D+00 :DIRM : MEMORY 8/8 RESCALE 3.526 RED 0.861 PRED 0.980 NEXT 0.406 :INFO : DMIXM and Projections 0.120D+00 0.406D+00 :DIRP : |BROYD|= 0.241D-03 |PRATT|= 0.445D-04 ANGLE= 8.9 DEGREES :DIRB : |BROYD|= 0.648D-03 |PRATT|= 0.108D-03 ANGLE= 16.3 DEGREES MSEC1 MIXING SCHEME WITH 0.120 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168115 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485354 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430588 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627875 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.045 0.000 0.000 367.045 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.045 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.045000000 partial forces ------- FeSe.scf0 -------- --------- :ITE415:415. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31471E+00 :EFG001: EFG = 0.47976 *10**21 V / m**2 V20 TOT/SRF= 0.41549 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23988 0.00000 0.00000 -0.23988 0.00000 0.00000 0.00000 -0.23988 0.00000 0.00000 -0.23988 0.00000 0.00000 0.00000 0.47976 0.00000 0.00000 0.47976 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.43535 *10**21 V / m**2 V20 TOT/SRF= -3.84112 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21767 0.00000 0.00000 2.21767 0.00000 0.00000 0.00000 2.21767 0.00000 0.00000 2.21767 0.00000 0.00000 0.00000 -4.43535 0.00000 0.00000 -4.43535 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.538 0.000 0.000 1789.538 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488544E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488544E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461858E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461858E-03 :DEN : DENSITY INTEGRALS = -6223.868004 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65652 0.65091 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42487 -0.65652 -0.76835 v5,v5c,v5x 0.17178 0.65091 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67781 v5,v5c,v5x 0.07540 0.75322 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693339 -3.5693339 -3.5608588 -3.5608588 -3.5574724 :EIG00006: -3.5555912 -3.1244625 -3.1244020 -3.1239535 -3.1239326 :EIG00011: -3.1234537 -3.1234537 -3.1234062 -3.1234062 -3.1227170 :EIG00016: -3.1226738 -0.6613559 -0.5701604 -0.0390354 0.0791068 :EIG00021: 0.0955085 0.0955085 0.1524156 0.1592992 0.1592992 :EIG00026: 0.2853914 0.2878555 0.3305584 0.3455808 0.3455808 :EIG00031: 0.3795940 0.4271652 0.5278219 0.5278219 0.5880389 :EIG00036: 0.7364291 0.7983496 0.8923312 0.8923312 0.9149965 :EIG00041: 1.2863400 1.3448235 1.3572688 1.3694825 1.3755262 :EIG00046: 1.3796515 1.3796515 1.4297677 1.4671698 1.4671698 :EIG00051: 1.5864068 1.5864068 1.6773968 1.7094384 1.8899822 :EIG00056: 1.9657761 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082658 0.146898 2.00000000 :BAN00023: 23 0.101134 0.159700 2.00000000 :BAN00024: 24 0.121903 0.179519 2.00000000 :BAN00025: 25 0.157492 0.241809 2.00000000 :BAN00026: 26 0.202967 0.289230 2.00000000 :BAN00027: 27 0.223871 0.300946 2.00000000 :BAN00028: 28 0.226068 0.330558 1.99925077 :BAN00029: 29 0.270034 0.359434 1.92620942 :BAN00030: 30 0.270034 0.359434 1.85898364 :BAN00031: 31 0.307411 0.454392 0.11881716 :BAN00032: 32 0.307677 0.455598 0.09673902 :BAN00033: 33 0.393924 0.527822 0.00000000 :BAN00034: 34 0.393924 0.527822 0.00000000 :BAN00035: 35 0.588039 0.851766 0.00000000 :BAN00036: 36 0.695192 0.862253 0.00000000 :BAN00037: 37 0.771451 0.970845 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83031 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049487 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1835 0.0345 2.1280 4.3100 0.0000 1.3841 1.2374 1.2377 2.3243 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1274 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.555135 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643449 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183410.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1689 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.469134 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168304618 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5359259608 = 26.1895796454 sum_i Sigma_oo(i)*n(i)/2= 81.9520351548 *n/2= 81.9857335763 :EORB -0.654109712072 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460243297 Ry :2S 001: 2S -59.384784690 Ry :2PP001: 2P* -51.086928284 Ry :2P 001: 2P -50.169511769 Ry :3S 001: 3S -6.055612005 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.771 0.000 0.000 -1422.771 :1S 002: 1S -918.028495700 Ry :2S 002: 2S -117.294163646 Ry :2PP002: 2P* -105.141762041 Ry :2P 002: 2P -102.072380103 Ry :3S 002: 3S -14.906904731 Ry :3PP002: 3P* -10.751602436 Ry :3P 002: 3P -10.320041682 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800060 0.000000 14883.076973 14888.877033 :RTO002: 2 54.280717 0.000000 39112.309724 39166.590441 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140862 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485534 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430520 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168115 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485354 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430588 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000230 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000104 :DIS : CHARGE DISTANCE ( 0.0000230 for atom 1 spin 1) 0.0000167 :BIG check (qbig,qrms,qtot) 0.767D-05 0.126D-04 0.167D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77573 DISTAN 0.993D-04 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.127D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.221D+01 :INFO : Block 2 0.739D+00 :INFO : Block 3 0.102D+01 :INFO : Dynamic rescale 0.320D+01 :INFO : Number of Memory Steps 8 Skipping 392 :INFO : Reduction 0.3963 Expected 0.4062 Next 0.8318 All 0.3270 :INFO : Bounds 0.240D+00 0.200D+00 0.120D+00 0.120D+00 :DIRM : MEMORY 8/8 RESCALE 3.204 RED 0.396 PRED 0.406 NEXT 0.832 :INFO : DMIXM and Projections 0.120D+00 0.832D+00 :DIRP : |BROYD|= 0.389D-04 |PRATT|= 0.193D-04 ANGLE= 6.8 DEGREES :DIRB : |BROYD|= 0.734D-04 |PRATT|= 0.348D-04 ANGLE= 13.2 DEGREES MSEC1 MIXING SCHEME WITH 0.120 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168041 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485395 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430585 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627874 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.767 0.000 0.000 366.767 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.767 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.767000000 partial forces ------- FeSe.scf0 -------- --------- :ITE416:416. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31471E+00 :EFG001: EFG = 0.47866 *10**21 V / m**2 V20 TOT/SRF= 0.41453 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23933 0.00000 0.00000 -0.23933 0.00000 0.00000 0.00000 -0.23933 0.00000 0.00000 -0.23933 0.00000 0.00000 0.00000 0.47866 0.00000 0.00000 0.47866 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.43629 *10**21 V / m**2 V20 TOT/SRF= -3.84194 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21815 0.00000 0.00000 2.21815 0.00000 0.00000 0.00000 2.21815 0.00000 0.00000 2.21815 0.00000 0.00000 0.00000 -4.43629 0.00000 0.00000 -4.43629 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.560 0.000 0.000 1789.560 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488011E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488011E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461882E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461882E-03 :DEN : DENSITY INTEGRALS = -6223.867794 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65652 0.65091 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42487 -0.65652 -0.76835 v5,v5c,v5x 0.17178 0.65091 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67781 v5,v5c,v5x 0.07540 0.75322 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693342 -3.5693342 -3.5608591 -3.5608591 -3.5574721 :EIG00006: -3.5555909 -3.1244650 -3.1244045 -3.1239560 -3.1239351 :EIG00011: -3.1234561 -3.1234561 -3.1234085 -3.1234085 -3.1227193 :EIG00016: -3.1226760 -0.6613564 -0.5701608 -0.0390359 0.0791062 :EIG00021: 0.0955084 0.0955084 0.1524151 0.1592990 0.1592990 :EIG00026: 0.2853917 0.2878557 0.3305579 0.3455807 0.3455807 :EIG00031: 0.3795937 0.4271650 0.5278217 0.5278217 0.5880388 :EIG00036: 0.7364290 0.7983492 0.8923306 0.8923306 0.9149961 :EIG00041: 1.2863396 1.3448233 1.3572683 1.3694821 1.3755259 :EIG00046: 1.3796510 1.3796510 1.4297672 1.4671695 1.4671695 :EIG00051: 1.5864066 1.5864066 1.6773986 1.7094379 1.8899832 :EIG00056: 1.9657755 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082658 0.146898 2.00000000 :BAN00023: 23 0.101133 0.159700 2.00000000 :BAN00024: 24 0.121903 0.179519 2.00000000 :BAN00025: 25 0.157492 0.241809 2.00000000 :BAN00026: 26 0.202967 0.289231 2.00000000 :BAN00027: 27 0.223871 0.300946 2.00000000 :BAN00028: 28 0.226068 0.330558 1.99925201 :BAN00029: 29 0.270034 0.359434 1.92620889 :BAN00030: 30 0.270034 0.359434 1.85898301 :BAN00031: 31 0.307411 0.454392 0.11881690 :BAN00032: 32 0.307677 0.455598 0.09673920 :BAN00033: 33 0.393924 0.527822 0.00000000 :BAN00034: 34 0.393924 0.527822 0.00000000 :BAN00035: 35 0.588039 0.851766 0.00000000 :BAN00036: 36 0.695192 0.862253 0.00000000 :BAN00037: 37 0.771451 0.970844 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83031 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049485 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1835 0.0345 2.1280 4.3100 0.0000 1.3841 1.2374 1.2377 2.3243 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1274 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.555292 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643450 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183410.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1689 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.469085 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168360742 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5359259608 = 26.1895796454 sum_i Sigma_oo(i)*n(i)/2= 81.9520351548 *n/2= 81.9857335763 :EORB -0.654109712072 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460243845 Ry :2S 001: 2S -59.384784901 Ry :2PP001: 2P* -51.086928539 Ry :2P 001: 2P -50.169512020 Ry :3S 001: 3S -6.055612086 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.790 0.000 0.000 -1422.790 :1S 002: 1S -918.028501680 Ry :2S 002: 2S -117.294168777 Ry :2PP002: 2P* -105.141767353 Ry :2P 002: 2P -102.072385390 Ry :3S 002: 3S -14.906907193 Ry :3PP002: 3P* -10.751604890 Ry :3P 002: 3P -10.320044085 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800061 0.000000 14883.076756 14888.876817 :RTO002: 2 54.280731 0.000000 39112.309671 39166.590402 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140880 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485521 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430524 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168041 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485395 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430585 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000180 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000064 :DIS : CHARGE DISTANCE ( 0.0000180 for atom 1 spin 1) 0.0000122 :BIG check (qbig,qrms,qtot) 0.600D-05 0.955D-05 0.122D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77571 DISTAN 0.750D-04 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.871D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.204D+01 :INFO : Block 2 0.748D+00 :INFO : Block 3 0.101D+01 :INFO : Dynamic rescale 0.293D+01 :INFO : Number of Memory Steps 8 Skipping 393 :INFO : Reduction 0.7216 Expected 0.8318 Next 0.7132 All 0.7059 :INFO : Bounds 0.170D+00 0.200D+00 0.140D+00 0.140D+00 :DIRM : MEMORY 8/8 RESCALE 2.927 RED 0.722 PRED 0.832 NEXT 0.713 :INFO : DMIXM and Projections 0.140D+00 0.713D+00 :DIRP : |BROYD|= 0.516D-04 |PRATT|= 0.155D-04 ANGLE= 6.4 DEGREES :DIRB : |BROYD|= 0.999D-04 |PRATT|= 0.279D-04 ANGLE= 17.2 DEGREES MSEC1 MIXING SCHEME WITH 0.140 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167973 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485452 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430562 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627873 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.770 0.000 0.000 366.770 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.770 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.770000000 partial forces ------- FeSe.scf0 -------- --------- :ITE417:417. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31471E+00 :EFG001: EFG = 0.47700 *10**21 V / m**2 V20 TOT/SRF= 0.41309 -0.05016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23850 0.00000 0.00000 -0.23850 0.00000 0.00000 0.00000 -0.23850 0.00000 0.00000 -0.23850 0.00000 0.00000 0.00000 0.47700 0.00000 0.00000 0.47700 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.43760 *10**21 V / m**2 V20 TOT/SRF= -3.84307 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21880 0.00000 0.00000 2.21880 0.00000 0.00000 0.00000 2.21880 0.00000 0.00000 2.21880 0.00000 0.00000 0.00000 -4.43760 0.00000 0.00000 -4.43760 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.621 0.000 0.000 1789.621 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487264E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487264E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461910E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461910E-03 :DEN : DENSITY INTEGRALS = -6223.867477 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65652 0.65091 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42487 -0.65652 -0.76835 v5,v5c,v5x 0.17178 0.65091 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693355 -3.5693355 -3.5608604 -3.5608604 -3.5574722 :EIG00006: -3.5555910 -3.1244686 -3.1244081 -3.1239597 -3.1239388 :EIG00011: -3.1234594 -3.1234594 -3.1234118 -3.1234118 -3.1227224 :EIG00016: -3.1226792 -0.6613574 -0.5701618 -0.0390369 0.0791048 :EIG00021: 0.0955077 0.0955077 0.1524137 0.1592982 0.1592982 :EIG00026: 0.2853916 0.2878556 0.3305565 0.3455800 0.3455800 :EIG00031: 0.3795924 0.4271646 0.5278211 0.5278211 0.5880384 :EIG00036: 0.7364285 0.7983484 0.8923295 0.8923295 0.9149953 :EIG00041: 1.2863389 1.3448229 1.3572673 1.3694813 1.3755254 :EIG00046: 1.3796502 1.3796502 1.4297663 1.4671691 1.4671691 :EIG00051: 1.5864062 1.5864062 1.6774012 1.7094372 1.8899845 :EIG00056: 1.9657745 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082657 0.146897 2.00000000 :BAN00023: 23 0.101132 0.159698 2.00000000 :BAN00024: 24 0.121902 0.179518 2.00000000 :BAN00025: 25 0.157491 0.241808 2.00000000 :BAN00026: 26 0.202966 0.289230 2.00000000 :BAN00027: 27 0.223870 0.300946 2.00000000 :BAN00028: 28 0.226067 0.330556 1.99925498 :BAN00029: 29 0.270033 0.359434 1.92620763 :BAN00030: 30 0.270033 0.359434 1.85898204 :BAN00031: 31 0.307411 0.454391 0.11881614 :BAN00032: 32 0.307676 0.455597 0.09673920 :BAN00033: 33 0.393923 0.527821 0.00000000 :BAN00034: 34 0.393923 0.527821 0.00000000 :BAN00035: 35 0.588038 0.851765 0.00000000 :BAN00036: 36 0.695192 0.862252 0.00000000 :BAN00037: 37 0.771450 0.970843 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83031 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049486 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1835 0.0345 2.1280 4.3100 0.0000 1.3841 1.2374 1.2377 2.3243 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1033 6.1274 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.555605 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643450 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183410.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1689 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.468994 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168463334 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5359259608 = 26.1895796454 sum_i Sigma_oo(i)*n(i)/2= 81.9520351548 *n/2= 81.9857335763 :EORB -0.654109712072 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460246108 Ry :2S 001: 2S -59.384786554 Ry :2PP001: 2P* -51.086930278 Ry :2P 001: 2P -50.169513751 Ry :3S 001: 3S -6.055613013 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.834 0.000 0.000 -1422.834 :1S 002: 1S -918.028508033 Ry :2S 002: 2S -117.294174518 Ry :2PP002: 2P* -105.141773230 Ry :2P 002: 2P -102.072391248 Ry :3S 002: 3S -14.906910706 Ry :3PP002: 3P* -10.751608390 Ry :3P 002: 3P -10.320047539 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800063 0.000000 14883.076473 14888.876536 :RTO002: 2 54.280765 0.000000 39112.309557 39166.590322 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140853 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485526 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430532 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167973 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485452 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430562 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000098 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000052 :DIS : CHARGE DISTANCE ( 0.0000098 for atom 1 spin 1) 0.0000075 :BIG check (qbig,qrms,qtot) 0.326D-05 0.552D-05 0.746D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77569 DISTAN 0.393D-04 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.555D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.194D+01 :INFO : Block 2 0.761D+00 :INFO : Block 3 0.996D+00 :INFO : Dynamic rescale 0.276D+01 :INFO : Number of Memory Steps 8 Skipping 394 :INFO : Reduction 0.5836 Expected 0.7132 Next 0.2464 All 0.6075 :INFO : Bounds 0.231D+00 0.200D+00 0.406D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.756 RED 0.584 PRED 0.713 NEXT 0.246 :INFO : DMIXM and Projections 0.200D+00 0.246D+00 :DIRP : |BROYD|= 0.519D-04 |PRATT|= 0.109D-04 ANGLE= 4.5 DEGREES :DIRB : |BROYD|= 0.104D-03 |PRATT|= 0.238D-04 ANGLE= 13.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167876 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485518 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430543 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627874 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.787 0.000 0.000 366.787 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.787 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.787000000 partial forces ------- FeSe.scf0 -------- --------- :ITE418:418. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31471E+00 :EFG001: EFG = 0.47549 *10**21 V / m**2 V20 TOT/SRF= 0.41179 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23774 0.00000 0.00000 -0.23774 0.00000 0.00000 0.00000 -0.23774 0.00000 0.00000 -0.23774 0.00000 0.00000 0.00000 0.47549 0.00000 0.00000 0.47549 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.43915 *10**21 V / m**2 V20 TOT/SRF= -3.84442 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21958 0.00000 0.00000 2.21958 0.00000 0.00000 0.00000 2.21958 0.00000 0.00000 2.21958 0.00000 0.00000 0.00000 -4.43915 0.00000 0.00000 -4.43915 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.674 0.000 0.000 1789.674 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486405E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486405E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461919E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461919E-03 :DEN : DENSITY INTEGRALS = -6223.867504 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65652 0.65092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42488 -0.65652 -0.76835 v5,v5c,v5x 0.17178 0.65092 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693350 -3.5693350 -3.5608599 -3.5608599 -3.5574723 :EIG00006: -3.5555911 -3.1244688 -3.1244083 -3.1239600 -3.1239391 :EIG00011: -3.1234593 -3.1234593 -3.1234117 -3.1234117 -3.1227222 :EIG00016: -3.1226789 -0.6613583 -0.5701627 -0.0390377 0.0791044 :EIG00021: 0.0955073 0.0955073 0.1524136 0.1592976 0.1592976 :EIG00026: 0.2853917 0.2878557 0.3305568 0.3455798 0.3455798 :EIG00031: 0.3795929 0.4271646 0.5278208 0.5278208 0.5880382 :EIG00036: 0.7364288 0.7983476 0.8923287 0.8923287 0.9149943 :EIG00041: 1.2863384 1.3448225 1.3572664 1.3694806 1.3755250 :EIG00046: 1.3796495 1.3796495 1.4297652 1.4671687 1.4671687 :EIG00051: 1.5864060 1.5864060 1.6774044 1.7094364 1.8899865 :EIG00056: 1.9657738 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082657 0.146896 2.00000000 :BAN00023: 23 0.101132 0.159698 2.00000000 :BAN00024: 24 0.121902 0.179518 2.00000000 :BAN00025: 25 0.157491 0.241808 2.00000000 :BAN00026: 26 0.202966 0.289231 2.00000000 :BAN00027: 27 0.223869 0.300946 2.00000000 :BAN00028: 28 0.226067 0.330557 1.99925299 :BAN00029: 29 0.270033 0.359433 1.92620834 :BAN00030: 30 0.270033 0.359433 1.85898229 :BAN00031: 31 0.307411 0.454391 0.11881669 :BAN00032: 32 0.307676 0.455597 0.09673969 :BAN00033: 33 0.393923 0.527821 0.00000000 :BAN00034: 34 0.393923 0.527821 0.00000000 :BAN00035: 35 0.588038 0.851764 0.00000000 :BAN00036: 36 0.695193 0.862252 0.00000000 :BAN00037: 37 0.771450 0.970843 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83031 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049367 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1834 0.0345 2.1280 4.3100 0.0000 1.3838 1.2346 1.2389 2.3260 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1033 6.1273 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.495086 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643634 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0436 0.0108 0.7443 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0781 2.1691 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.489184 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168143350 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.51984241 = 26.1875303527 sum_i Sigma_oo(i)*n(i)/2= 81.9387326713 *n/2= 81.9810141421 :EORB -0.655780206556 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460247410 Ry :2S 001: 2S -59.384786692 Ry :2PP001: 2P* -51.086930562 Ry :2P 001: 2P -50.169514021 Ry :3S 001: 3S -6.055612716 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.872 0.000 0.000 -1422.872 :1S 002: 1S -918.028505380 Ry :2S 002: 2S -117.294172572 Ry :2PP002: 2P* -105.141771144 Ry :2P 002: 2P -102.072389182 Ry :3S 002: 3S -14.906910666 Ry :3PP002: 3P* -10.751608356 Ry :3P 002: 3P -10.320047540 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799645 0.000000 14883.076168 14888.875813 :RTO002: 2 54.280252 0.000000 39112.309293 39166.589545 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139565 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484339 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432363 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167876 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485518 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430543 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001649 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001659 :DIS : CHARGE DISTANCE ( 0.0001659 for atom 2 spin 1) 0.0001654 :BIG check (qbig,qrms,qtot) 0.553D-04 0.117D-03 0.165D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.837D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.465D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.193D+01 :INFO : Block 2 0.756D+00 :INFO : Block 3 0.101D+01 :INFO : Dynamic rescale 0.276D+01 :INFO : Number of Memory Steps 8 Skipping 395 :INFO : Reduction 61.0755 Expected 0.2464 Next 0.0159 All 74.9299 :INFO : Bounds 0.100D+00 0.200D+00 0.629D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.762 RED 61.075 PRED 0.246 NEXT 0.016 :INFO : DMIXM and Projections 0.100D+00 0.159D-01 :DIRP : |BROYD|= 0.677D-04 |PRATT|= 0.117D-03 ANGLE= 85.7 DEGREES :DIRB : |BROYD|= 0.125D-03 |PRATT|= 0.891D-03 ANGLE= 85.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168007 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485431 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430565 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.629215 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.802 0.000 0.000 366.802 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.802 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.802000000 partial forces ------- FeSe.scf0 -------- --------- :ITE419:419. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31471E+00 :EFG001: EFG = 0.47751 *10**21 V / m**2 V20 TOT/SRF= 0.41354 -0.05016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23876 0.00000 0.00000 -0.23876 0.00000 0.00000 0.00000 -0.23876 0.00000 0.00000 -0.23876 0.00000 0.00000 0.00000 0.47751 0.00000 0.00000 0.47751 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.43726 *10**21 V / m**2 V20 TOT/SRF= -3.84278 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21863 0.00000 0.00000 2.21863 0.00000 0.00000 0.00000 2.21863 0.00000 0.00000 2.21863 0.00000 0.00000 0.00000 -4.43726 0.00000 0.00000 -4.43726 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.615 0.000 0.000 1789.615 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487517E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487517E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461880E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461880E-03 :DEN : DENSITY INTEGRALS = -6223.867608 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65652 0.65091 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42487 -0.65652 -0.76835 v5,v5c,v5x 0.17178 0.65091 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693351 -3.5693351 -3.5608600 -3.5608600 -3.5574721 :EIG00006: -3.5555909 -3.1244672 -3.1244067 -3.1239583 -3.1239374 :EIG00011: -3.1234581 -3.1234581 -3.1234105 -3.1234105 -3.1227212 :EIG00016: -3.1226779 -0.6613572 -0.5701617 -0.0390367 0.0791051 :EIG00021: 0.0955078 0.0955078 0.1524140 0.1592983 0.1592983 :EIG00026: 0.2853916 0.2878556 0.3305569 0.3455802 0.3455802 :EIG00031: 0.3795928 0.4271648 0.5278213 0.5278213 0.5880385 :EIG00036: 0.7364286 0.7983487 0.8923298 0.8923298 0.9149955 :EIG00041: 1.2863392 1.3448231 1.3572676 1.3694816 1.3755256 :EIG00046: 1.3796504 1.3796504 1.4297665 1.4671692 1.4671692 :EIG00051: 1.5864064 1.5864064 1.6774003 1.7094373 1.8899840 :EIG00056: 1.9657749 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082657 0.146897 2.00000000 :BAN00023: 23 0.101132 0.159699 2.00000000 :BAN00024: 24 0.121902 0.179518 2.00000000 :BAN00025: 25 0.157491 0.241808 2.00000000 :BAN00026: 26 0.202966 0.289230 2.00000000 :BAN00027: 27 0.223870 0.300946 2.00000000 :BAN00028: 28 0.226067 0.330557 1.99925427 :BAN00029: 29 0.270033 0.359434 1.92620798 :BAN00030: 30 0.270033 0.359434 1.85898225 :BAN00031: 31 0.307411 0.454391 0.11881631 :BAN00032: 32 0.307676 0.455597 0.09673919 :BAN00033: 33 0.393923 0.527821 0.00000000 :BAN00034: 34 0.393923 0.527821 0.00000000 :BAN00035: 35 0.588038 0.851765 0.00000000 :BAN00036: 36 0.695192 0.862253 0.00000000 :BAN00037: 37 0.771451 0.970844 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83031 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049370 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1834 0.0345 2.1280 4.3100 0.0000 1.3838 1.2346 1.2389 2.3261 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1033 6.1273 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.495209 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643632 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0436 0.0108 0.7443 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0781 2.1691 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.489282 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168101611 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.51984241 = 26.1875303527 sum_i Sigma_oo(i)*n(i)/2= 81.9387326713 *n/2= 81.9810141421 :EORB -0.655780206556 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460245402 Ry :2S 001: 2S -59.384785886 Ry :2PP001: 2P* -51.086929598 Ry :2P 001: 2P -50.169513072 Ry :3S 001: 3S -6.055612711 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.828 0.000 0.000 -1422.828 :1S 002: 1S -918.028504714 Ry :2S 002: 2S -117.294171714 Ry :2PP002: 2P* -105.141770321 Ry :2P 002: 2P -102.072388354 Ry :3S 002: 3S -14.906909340 Ry :3PP002: 3P* -10.751607028 Ry :3P 002: 3P -10.320046204 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799644 0.000000 14883.076587 14888.876231 :RTO002: 2 54.280230 0.000000 39112.309583 39166.589814 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139531 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484372 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432347 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168007 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485431 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430565 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001571 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001622 :DIS : CHARGE DISTANCE ( 0.0001622 for atom 2 spin 1) 0.0001597 :BIG check (qbig,qrms,qtot) 0.541D-04 0.113D-03 0.160D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77570 DISTAN 0.834D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.464D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.196D+01 :INFO : Block 2 0.742D+00 :INFO : Block 3 0.104D+01 :INFO : Dynamic rescale 0.284D+01 :INFO : Number of Memory Steps 8 Skipping 396 :INFO : Reduction 0.9983 Expected 0.0159 Next 0.0053 All 0.9994 :INFO : Bounds 0.100D+00 0.200D+00 0.190D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.840 RED 0.998 PRED 0.016 NEXT 0.005 :INFO : DMIXM and Projections 0.100D+00 0.527D-02 :DIRP : |BROYD|= 0.702D-04 |PRATT|= 0.120D-03 ANGLE= 97.5 DEGREES :DIRB : |BROYD|= 0.136D-03 |PRATT|= 0.891D-03 ANGLE= 116.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167884 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485521 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430537 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.629218 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.787 0.000 0.000 366.787 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.787 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.787000000 partial forces ------- FeSe.scf0 -------- --------- :ITE420:420. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31471E+00 :EFG001: EFG = 0.47558 *10**21 V / m**2 V20 TOT/SRF= 0.41186 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23779 0.00000 0.00000 -0.23779 0.00000 0.00000 0.00000 -0.23779 0.00000 0.00000 -0.23779 0.00000 0.00000 0.00000 0.47558 0.00000 0.00000 0.47558 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.43890 *10**21 V / m**2 V20 TOT/SRF= -3.84420 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21945 0.00000 0.00000 2.21945 0.00000 0.00000 0.00000 2.21945 0.00000 0.00000 2.21945 0.00000 0.00000 0.00000 -4.43890 0.00000 0.00000 -4.43890 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.665 0.000 0.000 1789.665 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486404E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486404E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461951E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461951E-03 :DEN : DENSITY INTEGRALS = -6223.867499 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65652 0.65091 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42487 -0.65652 -0.76835 v5,v5c,v5x 0.17178 0.65091 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693354 -3.5693354 -3.5608603 -3.5608603 -3.5574730 :EIG00006: -3.5555918 -3.1244685 -3.1244080 -3.1239596 -3.1239387 :EIG00011: -3.1234590 -3.1234590 -3.1234114 -3.1234114 -3.1227219 :EIG00016: -3.1226786 -0.6613583 -0.5701628 -0.0390377 0.0791045 :EIG00021: 0.0955072 0.0955072 0.1524136 0.1592975 0.1592975 :EIG00026: 0.2853912 0.2878552 0.3305567 0.3455795 0.3455795 :EIG00031: 0.3795926 0.4271644 0.5278204 0.5278204 0.5880383 :EIG00036: 0.7364288 0.7983474 0.8923288 0.8923288 0.9149941 :EIG00041: 1.2863382 1.3448223 1.3572663 1.3694804 1.3755250 :EIG00046: 1.3796497 1.3796497 1.4297652 1.4671685 1.4671685 :EIG00051: 1.5864058 1.5864058 1.6774045 1.7094365 1.8899867 :EIG00056: 1.9657736 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082657 0.146896 2.00000000 :BAN00023: 23 0.101132 0.159698 2.00000000 :BAN00024: 24 0.121901 0.179518 2.00000000 :BAN00025: 25 0.157491 0.241807 2.00000000 :BAN00026: 26 0.202966 0.289230 2.00000000 :BAN00027: 27 0.223869 0.300946 2.00000000 :BAN00028: 28 0.226067 0.330557 1.99925212 :BAN00029: 29 0.270033 0.359433 1.92620853 :BAN00030: 30 0.270033 0.359433 1.85898295 :BAN00031: 31 0.307411 0.454391 0.11881686 :BAN00032: 32 0.307676 0.455597 0.09673954 :BAN00033: 33 0.393923 0.527820 0.00000000 :BAN00034: 34 0.393923 0.527820 0.00000000 :BAN00035: 35 0.588038 0.851764 0.00000000 :BAN00036: 36 0.695192 0.862252 0.00000000 :BAN00037: 37 0.771450 0.970843 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83031 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049368 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1834 0.0345 2.1280 4.3100 0.0000 1.3838 1.2346 1.2389 2.3261 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1033 6.1273 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.494960 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643634 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0436 0.0108 0.7443 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0781 2.1691 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.489170 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168147972 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.51984241 = 26.1875303527 sum_i Sigma_oo(i)*n(i)/2= 81.9387326713 *n/2= 81.9810141421 :EORB -0.655780206556 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460248678 Ry :2S 001: 2S -59.384788054 Ry :2PP001: 2P* -51.086931927 Ry :2P 001: 2P -50.169515386 Ry :3S 001: 3S -6.055613280 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.867 0.000 0.000 -1422.867 :1S 002: 1S -918.028504120 Ry :2S 002: 2S -117.294171459 Ry :2PP002: 2P* -105.141769989 Ry :2P 002: 2P -102.072388033 Ry :3S 002: 3S -14.906910358 Ry :3PP002: 3P* -10.751608051 Ry :3P 002: 3P -10.320047251 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799640 0.000000 14883.076161 14888.875802 :RTO002: 2 54.280250 0.000000 39112.309258 39166.589508 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139546 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484349 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432363 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167884 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485521 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430537 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001684 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001667 :DIS : CHARGE DISTANCE ( 0.0001684 for atom 1 spin 1) 0.0001675 :BIG check (qbig,qrms,qtot) 0.561D-04 0.118D-03 0.168D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.843D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.468D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.197D+01 :INFO : Block 2 0.732D+00 :INFO : Block 3 0.107D+01 :INFO : Dynamic rescale 0.287D+01 :INFO : Number of Memory Steps 8 Skipping 397 :INFO : Reduction 1.0088 Expected 0.0053 Next 0.0054 All 1.0074 :INFO : Bounds 0.993D-01 0.200D+00 0.185D+02 0.993D-01 :DIRM : MEMORY 8/8 RESCALE 2.873 RED 1.009 PRED 0.005 NEXT 0.005 :INFO : DMIXM and Projections 0.993D-01 0.539D-02 :DIRP : |BROYD|= 0.564D-06 |PRATT|= 0.122D-03 ANGLE= 94.6 DEGREES :DIRB : |BROYD|= 0.168D-05 |PRATT|= 0.892D-03 ANGLE= 95.4 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167885 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485521 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430537 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.629216 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.798 0.000 0.000 366.798 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.798 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.798000000 partial forces ------- FeSe.scf0 -------- --------- :ITE421:421. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31471E+00 :EFG001: EFG = 0.47559 *10**21 V / m**2 V20 TOT/SRF= 0.41187 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23779 0.00000 0.00000 -0.23779 0.00000 0.00000 0.00000 -0.23779 0.00000 0.00000 -0.23779 0.00000 0.00000 0.00000 0.47559 0.00000 0.00000 0.47559 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.43889 *10**21 V / m**2 V20 TOT/SRF= -3.84419 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21944 0.00000 0.00000 2.21944 0.00000 0.00000 0.00000 2.21944 0.00000 0.00000 2.21944 0.00000 0.00000 0.00000 -4.43889 0.00000 0.00000 -4.43889 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.665 0.000 0.000 1789.665 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486412E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486412E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461952E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461952E-03 :DEN : DENSITY INTEGRALS = -6223.867494 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65652 0.65091 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42487 -0.65652 -0.76835 v5,v5c,v5x 0.17178 0.65091 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693354 -3.5693354 -3.5608603 -3.5608603 -3.5574730 :EIG00006: -3.5555918 -3.1244686 -3.1244081 -3.1239597 -3.1239388 :EIG00011: -3.1234590 -3.1234590 -3.1234115 -3.1234115 -3.1227220 :EIG00016: -3.1226787 -0.6613583 -0.5701628 -0.0390377 0.0791045 :EIG00021: 0.0955072 0.0955072 0.1524136 0.1592975 0.1592975 :EIG00026: 0.2853913 0.2878552 0.3305567 0.3455795 0.3455795 :EIG00031: 0.3795926 0.4271644 0.5278204 0.5278204 0.5880383 :EIG00036: 0.7364288 0.7983474 0.8923288 0.8923288 0.9149941 :EIG00041: 1.2863382 1.3448223 1.3572663 1.3694804 1.3755250 :EIG00046: 1.3796497 1.3796497 1.4297652 1.4671685 1.4671685 :EIG00051: 1.5864058 1.5864058 1.6774045 1.7094365 1.8899866 :EIG00056: 1.9657736 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082657 0.146896 2.00000000 :BAN00023: 23 0.101132 0.159698 2.00000000 :BAN00024: 24 0.121901 0.179518 2.00000000 :BAN00025: 25 0.157491 0.241807 2.00000000 :BAN00026: 26 0.202966 0.289230 2.00000000 :BAN00027: 27 0.223869 0.300946 2.00000000 :BAN00028: 28 0.226067 0.330557 1.99925221 :BAN00029: 29 0.270033 0.359433 1.92620850 :BAN00030: 30 0.270033 0.359433 1.85898292 :BAN00031: 31 0.307411 0.454391 0.11881684 :BAN00032: 32 0.307676 0.455597 0.09673954 :BAN00033: 33 0.393923 0.527820 0.00000000 :BAN00034: 34 0.393923 0.527820 0.00000000 :BAN00035: 35 0.588038 0.851764 0.00000000 :BAN00036: 36 0.695192 0.862252 0.00000000 :BAN00037: 37 0.771450 0.970843 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83031 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049368 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1834 0.0345 2.1280 4.3100 0.0000 1.3838 1.2346 1.2389 2.3261 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1033 6.1273 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.494975 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643634 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0436 0.0108 0.7443 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0781 2.1691 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.489173 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168148885 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.51984241 = 26.1875303527 sum_i Sigma_oo(i)*n(i)/2= 81.9387326713 *n/2= 81.9810141421 :EORB -0.655780206556 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460248678 Ry :2S 001: 2S -59.384788056 Ry :2PP001: 2P* -51.086931929 Ry :2P 001: 2P -50.169515388 Ry :3S 001: 3S -6.055613272 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.867 0.000 0.000 -1422.867 :1S 002: 1S -918.028504256 Ry :2S 002: 2S -117.294171577 Ry :2PP002: 2P* -105.141770111 Ry :2P 002: 2P -102.072388154 Ry :3S 002: 3S -14.906910420 Ry :3PP002: 3P* -10.751608112 Ry :3P 002: 3P -10.320047312 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799640 0.000000 14883.076161 14888.875801 :RTO002: 2 54.280251 0.000000 39112.309261 39166.589512 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139546 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484351 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432364 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167885 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485521 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430537 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001683 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001667 :DIS : CHARGE DISTANCE ( 0.0001683 for atom 1 spin 1) 0.0001675 :BIG check (qbig,qrms,qtot) 0.561D-04 0.118D-03 0.168D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.843D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.468D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.198D+01 :INFO : Block 2 0.721D+00 :INFO : Block 3 0.110D+01 :INFO : Dynamic rescale 0.291D+01 :INFO : Number of Memory Steps 8 Skipping 398 :INFO : Reduction 1.0000 Expected 0.0054 Next 0.0054 All 1.0001 :INFO : Bounds 0.993D-01 0.200D+00 0.187D+02 0.993D-01 :DIRM : MEMORY 8/8 RESCALE 2.909 RED 1.000 PRED 0.005 NEXT 0.005 :INFO : DMIXM and Projections 0.993D-01 0.536D-02 :DIRP : |BROYD|= 0.360D-05 |PRATT|= 0.123D-03 ANGLE= 106.6 DEGREES :DIRB : |BROYD|= 0.101D-04 |PRATT|= 0.892D-03 ANGLE= 134.6 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167868 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485528 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430538 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.629216 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.798 0.000 0.000 366.798 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.798 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.798000000 partial forces ------- FeSe.scf0 -------- --------- :ITE422:422. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31471E+00 :EFG001: EFG = 0.47555 *10**21 V / m**2 V20 TOT/SRF= 0.41184 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23777 0.00000 0.00000 -0.23777 0.00000 0.00000 0.00000 -0.23777 0.00000 0.00000 -0.23777 0.00000 0.00000 0.00000 0.47555 0.00000 0.00000 0.47555 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.43898 *10**21 V / m**2 V20 TOT/SRF= -3.84427 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21949 0.00000 0.00000 2.21949 0.00000 0.00000 0.00000 2.21949 0.00000 0.00000 2.21949 0.00000 0.00000 0.00000 -4.43898 0.00000 0.00000 -4.43898 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.665 0.000 0.000 1789.665 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486372E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486372E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461962E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461962E-03 :DEN : DENSITY INTEGRALS = -6223.867506 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65652 0.65091 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42487 -0.65652 -0.76835 v5,v5c,v5x 0.17178 0.65091 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693351 -3.5693351 -3.5608600 -3.5608600 -3.5574727 :EIG00006: -3.5555915 -3.1244686 -3.1244081 -3.1239597 -3.1239388 :EIG00011: -3.1234590 -3.1234590 -3.1234115 -3.1234115 -3.1227219 :EIG00016: -3.1226787 -0.6613583 -0.5701628 -0.0390377 0.0791046 :EIG00021: 0.0955073 0.0955073 0.1524138 0.1592976 0.1592976 :EIG00026: 0.2853915 0.2878554 0.3305570 0.3455797 0.3455797 :EIG00031: 0.3795929 0.4271644 0.5278205 0.5278205 0.5880383 :EIG00036: 0.7364289 0.7983474 0.8923287 0.8923287 0.9149941 :EIG00041: 1.2863382 1.3448223 1.3572663 1.3694804 1.3755249 :EIG00046: 1.3796497 1.3796497 1.4297652 1.4671685 1.4671685 :EIG00051: 1.5864058 1.5864058 1.6774046 1.7094364 1.8899867 :EIG00056: 1.9657737 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082657 0.146896 2.00000000 :BAN00023: 23 0.101132 0.159699 2.00000000 :BAN00024: 24 0.121902 0.179518 2.00000000 :BAN00025: 25 0.157491 0.241808 2.00000000 :BAN00026: 26 0.202966 0.289230 2.00000000 :BAN00027: 27 0.223869 0.300946 2.00000000 :BAN00028: 28 0.226067 0.330557 1.99925168 :BAN00029: 29 0.270033 0.359433 1.92620872 :BAN00030: 30 0.270033 0.359433 1.85898290 :BAN00031: 31 0.307411 0.454391 0.11881701 :BAN00032: 32 0.307676 0.455597 0.09673969 :BAN00033: 33 0.393923 0.527820 0.00000000 :BAN00034: 34 0.393923 0.527820 0.00000000 :BAN00035: 35 0.588038 0.851764 0.00000000 :BAN00036: 36 0.695193 0.862252 0.00000000 :BAN00037: 37 0.771450 0.970843 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83031 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049367 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1834 0.0345 2.1280 4.3100 0.0000 1.3838 1.2346 1.2389 2.3261 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1033 6.1273 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.494959 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643634 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0436 0.0108 0.7443 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0781 2.1691 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.489177 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168142387 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.51984241 = 26.1875303527 sum_i Sigma_oo(i)*n(i)/2= 81.9387326713 *n/2= 81.9810141421 :EORB -0.655780206556 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460248520 Ry :2S 001: 2S -59.384787765 Ry :2PP001: 2P* -51.086931655 Ry :2P 001: 2P -50.169515112 Ry :3S 001: 3S -6.055612949 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.867 0.000 0.000 -1422.867 :1S 002: 1S -918.028504332 Ry :2S 002: 2S -117.294171624 Ry :2PP002: 2P* -105.141770163 Ry :2P 002: 2P -102.072388206 Ry :3S 002: 3S -14.906910418 Ry :3PP002: 3P* -10.751608110 Ry :3P 002: 3P -10.320047309 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799640 0.000000 14883.076116 14888.875756 :RTO002: 2 54.280250 0.000000 39112.309244 39166.589494 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139564 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484334 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432369 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167868 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485528 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430538 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001681 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001671 :DIS : CHARGE DISTANCE ( 0.0001681 for atom 1 spin 1) 0.0001676 :BIG check (qbig,qrms,qtot) 0.560D-04 0.119D-03 0.168D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.844D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.468D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.202D+01 :INFO : Block 2 0.698D+00 :INFO : Block 3 0.119D+01 :INFO : Dynamic rescale 0.302D+01 :INFO : Number of Memory Steps 8 Skipping 399 :INFO : Reduction 1.0008 Expected 0.0054 Next 0.0030 All 1.0006 :INFO : Bounds 0.993D-01 0.200D+00 0.335D+02 0.993D-01 :DIRM : MEMORY 8/8 RESCALE 3.020 RED 1.001 PRED 0.005 NEXT 0.003 :INFO : DMIXM and Projections 0.993D-01 0.299D-02 :DIRP : |BROYD|= 0.160D-04 |PRATT|= 0.128D-03 ANGLE= 33.0 DEGREES :DIRB : |BROYD|= 0.974D-04 |PRATT|= 0.893D-03 ANGLE= 22.2 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167908 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485514 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430532 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.629216 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.798 0.000 0.000 366.798 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.798 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.798000000 partial forces ------- FeSe.scf0 -------- --------- :ITE423:423. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31471E+00 :EFG001: EFG = 0.47528 *10**21 V / m**2 V20 TOT/SRF= 0.41161 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23764 0.00000 0.00000 -0.23764 0.00000 0.00000 0.00000 -0.23764 0.00000 0.00000 -0.23764 0.00000 0.00000 0.00000 0.47528 0.00000 0.00000 0.47528 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.43920 *10**21 V / m**2 V20 TOT/SRF= -3.84446 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21960 0.00000 0.00000 2.21960 0.00000 0.00000 0.00000 2.21960 0.00000 0.00000 2.21960 0.00000 0.00000 0.00000 -4.43920 0.00000 0.00000 -4.43920 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.687 0.000 0.000 1789.687 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486380E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486380E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461888E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461888E-03 :DEN : DENSITY INTEGRALS = -6223.867500 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65652 0.65092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42488 -0.65652 -0.76835 v5,v5c,v5x 0.17178 0.65092 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693355 -3.5693355 -3.5608604 -3.5608604 -3.5574724 :EIG00006: -3.5555912 -3.1244690 -3.1244085 -3.1239601 -3.1239392 :EIG00011: -3.1234594 -3.1234594 -3.1234119 -3.1234119 -3.1227223 :EIG00016: -3.1226790 -0.6613585 -0.5701629 -0.0390378 0.0791042 :EIG00021: 0.0955072 0.0955072 0.1524133 0.1592975 0.1592975 :EIG00026: 0.2853916 0.2878556 0.3305563 0.3455797 0.3455797 :EIG00031: 0.3795925 0.4271645 0.5278206 0.5278206 0.5880382 :EIG00036: 0.7364287 0.7983475 0.8923287 0.8923287 0.9149942 :EIG00041: 1.2863384 1.3448225 1.3572663 1.3694806 1.3755251 :EIG00046: 1.3796495 1.3796495 1.4297652 1.4671687 1.4671687 :EIG00051: 1.5864060 1.5864060 1.6774048 1.7094364 1.8899867 :EIG00056: 1.9657738 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082657 0.146896 2.00000000 :BAN00023: 23 0.101131 0.159698 2.00000000 :BAN00024: 24 0.121901 0.179518 2.00000000 :BAN00025: 25 0.157491 0.241807 2.00000000 :BAN00026: 26 0.202966 0.289230 2.00000000 :BAN00027: 27 0.223869 0.300946 2.00000000 :BAN00028: 28 0.226067 0.330556 1.99925424 :BAN00029: 29 0.270033 0.359433 1.92620786 :BAN00030: 30 0.270033 0.359433 1.85898185 :BAN00031: 31 0.307411 0.454391 0.11881644 :BAN00032: 32 0.307676 0.455597 0.09673961 :BAN00033: 33 0.393923 0.527821 0.00000000 :BAN00034: 34 0.393923 0.527821 0.00000000 :BAN00035: 35 0.588038 0.851764 0.00000000 :BAN00036: 36 0.695193 0.862252 0.00000000 :BAN00037: 37 0.771450 0.970843 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83031 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049368 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1834 0.0345 2.1280 4.3100 0.0000 1.3838 1.2346 1.2389 2.3260 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1033 6.1273 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.495194 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643634 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0436 0.0108 0.7443 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0781 2.1691 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.489180 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168155381 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.51984241 = 26.1875303527 sum_i Sigma_oo(i)*n(i)/2= 81.9387326713 *n/2= 81.9810141421 :EORB -0.655780206556 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460247395 Ry :2S 001: 2S -59.384786828 Ry :2PP001: 2P* -51.086930676 Ry :2P 001: 2P -50.169514137 Ry :3S 001: 3S -6.055613052 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.881 0.000 0.000 -1422.881 :1S 002: 1S -918.028504540 Ry :2S 002: 2S -117.294172030 Ry :2PP002: 2P* -105.141770543 Ry :2P 002: 2P -102.072388589 Ry :3S 002: 3S -14.906910811 Ry :3PP002: 3P* -10.751608498 Ry :3P 002: 3P -10.320047694 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799644 0.000000 14883.076237 14888.875881 :RTO002: 2 54.280261 0.000000 39112.309291 39166.589552 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139544 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484348 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432365 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167908 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485514 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430532 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001655 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001671 :DIS : CHARGE DISTANCE ( 0.0001671 for atom 2 spin 1) 0.0001663 :BIG check (qbig,qrms,qtot) 0.557D-04 0.118D-03 0.166D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.834D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.463D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.208D+01 :INFO : Block 2 0.676D+00 :INFO : Block 3 0.131D+01 :INFO : Dynamic rescale 0.315D+01 :INFO : Number of Memory Steps 8 Skipping 400 :INFO : Reduction 0.9889 Expected 0.0030 Next 0.0028 All 0.9889 :INFO : Bounds 0.100D+00 0.200D+00 0.360D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.152 RED 0.989 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.278D-02 :DIRP : |BROYD|= 0.488D-05 |PRATT|= 0.133D-03 ANGLE= 126.3 DEGREES :DIRB : |BROYD|= 0.250D-04 |PRATT|= 0.893D-03 ANGLE= 154.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167886 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485515 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430542 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.629216 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.806 0.000 0.000 366.806 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.806 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.806000000 partial forces ------- FeSe.scf0 -------- --------- :ITE424:424. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31471E+00 :EFG001: EFG = 0.47535 *10**21 V / m**2 V20 TOT/SRF= 0.41166 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23767 0.00000 0.00000 -0.23767 0.00000 0.00000 0.00000 -0.23767 0.00000 0.00000 -0.23767 0.00000 0.00000 0.00000 0.47535 0.00000 0.00000 0.47535 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.43919 *10**21 V / m**2 V20 TOT/SRF= -3.84445 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21960 0.00000 0.00000 2.21960 0.00000 0.00000 0.00000 2.21960 0.00000 0.00000 2.21960 0.00000 0.00000 0.00000 -4.43919 0.00000 0.00000 -4.43919 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.668 0.000 0.000 1789.668 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486336E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486336E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461903E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461903E-03 :DEN : DENSITY INTEGRALS = -6223.867524 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65652 0.65092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42488 -0.65652 -0.76835 v5,v5c,v5x 0.17178 0.65092 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693353 -3.5693353 -3.5608602 -3.5608602 -3.5574727 :EIG00006: -3.5555915 -3.1244684 -3.1244080 -3.1239596 -3.1239387 :EIG00011: -3.1234589 -3.1234589 -3.1234113 -3.1234113 -3.1227218 :EIG00016: -3.1226785 -0.6613582 -0.5701626 -0.0390377 0.0791044 :EIG00021: 0.0955072 0.0955072 0.1524135 0.1592976 0.1592976 :EIG00026: 0.2853914 0.2878554 0.3305566 0.3455796 0.3455796 :EIG00031: 0.3795927 0.4271646 0.5278206 0.5278206 0.5880384 :EIG00036: 0.7364289 0.7983474 0.8923287 0.8923287 0.9149941 :EIG00041: 1.2863384 1.3448224 1.3572664 1.3694806 1.3755250 :EIG00046: 1.3796496 1.3796496 1.4297653 1.4671687 1.4671687 :EIG00051: 1.5864060 1.5864060 1.6774049 1.7094364 1.8899869 :EIG00056: 1.9657738 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082657 0.146896 2.00000000 :BAN00023: 23 0.101131 0.159698 2.00000000 :BAN00024: 24 0.121901 0.179518 2.00000000 :BAN00025: 25 0.157491 0.241808 2.00000000 :BAN00026: 26 0.202966 0.289230 2.00000000 :BAN00027: 27 0.223869 0.300946 2.00000000 :BAN00028: 28 0.226067 0.330557 1.99925303 :BAN00029: 29 0.270033 0.359433 1.92620828 :BAN00030: 30 0.270033 0.359433 1.85898246 :BAN00031: 31 0.307411 0.454391 0.11881667 :BAN00032: 32 0.307676 0.455597 0.09673956 :BAN00033: 33 0.393923 0.527821 0.00000000 :BAN00034: 34 0.393923 0.527821 0.00000000 :BAN00035: 35 0.588038 0.851764 0.00000000 :BAN00036: 36 0.695193 0.862252 0.00000000 :BAN00037: 37 0.771450 0.970843 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83031 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049369 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1834 0.0345 2.1280 4.3100 0.0000 1.3838 1.2346 1.2389 2.3261 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1033 6.1273 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.495036 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643633 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0436 0.0108 0.7443 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0781 2.1691 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.489165 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168142381 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.51984241 = 26.1875303527 sum_i Sigma_oo(i)*n(i)/2= 81.9387326713 *n/2= 81.9810141421 :EORB -0.655780206556 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460247495 Ry :2S 001: 2S -59.384786975 Ry :2PP001: 2P* -51.086930819 Ry :2P 001: 2P -50.169514280 Ry :3S 001: 3S -6.055613096 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.870 0.000 0.000 -1422.870 :1S 002: 1S -918.028504373 Ry :2S 002: 2S -117.294171695 Ry :2PP002: 2P* -105.141770237 Ry :2P 002: 2P -102.072388279 Ry :3S 002: 3S -14.906910256 Ry :3PP002: 3P* -10.751607947 Ry :3P 002: 3P -10.320047141 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799644 0.000000 14883.076208 14888.875852 :RTO002: 2 54.280249 0.000000 39112.309278 39166.589527 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139549 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484356 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432355 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167886 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485515 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430542 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001662 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001654 :DIS : CHARGE DISTANCE ( 0.0001662 for atom 1 spin 1) 0.0001658 :BIG check (qbig,qrms,qtot) 0.554D-04 0.117D-03 0.166D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.836D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.464D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.225D+01 :INFO : Block 2 0.658D+00 :INFO : Block 3 0.143D+01 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 401 :INFO : Reduction 1.0025 Expected 0.0028 Next 0.0016 All 1.0030 :INFO : Bounds 0.100D+00 0.200D+00 0.642D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.472 RED 1.003 PRED 0.003 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.156D-02 :DIRP : |BROYD|= 0.301D-05 |PRATT|= 0.147D-03 ANGLE= 62.1 DEGREES :DIRB : |BROYD|= 0.157D-04 |PRATT|= 0.895D-03 ANGLE= 40.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167902 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485512 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430537 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.629216 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.798 0.000 0.000 366.798 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.798 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.798000000 partial forces ------- FeSe.scf0 -------- --------- :ITE425:425. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31471E+00 :EFG001: EFG = 0.47528 *10**21 V / m**2 V20 TOT/SRF= 0.41161 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23764 0.00000 0.00000 -0.23764 0.00000 0.00000 0.00000 -0.23764 0.00000 0.00000 -0.23764 0.00000 0.00000 0.00000 0.47528 0.00000 0.00000 0.47528 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.43913 *10**21 V / m**2 V20 TOT/SRF= -3.84440 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21957 0.00000 0.00000 2.21957 0.00000 0.00000 0.00000 2.21957 0.00000 0.00000 2.21957 0.00000 0.00000 0.00000 -4.43913 0.00000 0.00000 -4.43913 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.671 0.000 0.000 1789.671 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486358E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486358E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461896E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461896E-03 :DEN : DENSITY INTEGRALS = -6223.867488 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65652 0.65092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42488 -0.65652 -0.76835 v5,v5c,v5x 0.17178 0.65092 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693357 -3.5693357 -3.5608606 -3.5608606 -3.5574727 :EIG00006: -3.5555915 -3.1244688 -3.1244083 -3.1239600 -3.1239391 :EIG00011: -3.1234593 -3.1234593 -3.1234117 -3.1234117 -3.1227222 :EIG00016: -3.1226789 -0.6613582 -0.5701627 -0.0390377 0.0791042 :EIG00021: 0.0955072 0.0955072 0.1524133 0.1592976 0.1592976 :EIG00026: 0.2853913 0.2878554 0.3305562 0.3455795 0.3455795 :EIG00031: 0.3795923 0.4271645 0.5278205 0.5278205 0.5880384 :EIG00036: 0.7364288 0.7983475 0.8923287 0.8923287 0.9149942 :EIG00041: 1.2863384 1.3448224 1.3572664 1.3694806 1.3755251 :EIG00046: 1.3796496 1.3796496 1.4297653 1.4671687 1.4671687 :EIG00051: 1.5864060 1.5864060 1.6774049 1.7094365 1.8899869 :EIG00056: 1.9657737 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082657 0.146896 2.00000000 :BAN00023: 23 0.101131 0.159698 2.00000000 :BAN00024: 24 0.121901 0.179518 2.00000000 :BAN00025: 25 0.157491 0.241807 2.00000000 :BAN00026: 26 0.202965 0.289230 2.00000000 :BAN00027: 27 0.223869 0.300946 2.00000000 :BAN00028: 28 0.226067 0.330556 1.99925410 :BAN00029: 29 0.270033 0.359433 1.92620785 :BAN00030: 30 0.270033 0.359433 1.85898214 :BAN00031: 31 0.307411 0.454391 0.11881643 :BAN00032: 32 0.307676 0.455597 0.09673948 :BAN00033: 33 0.393923 0.527821 0.00000000 :BAN00034: 34 0.393923 0.527821 0.00000000 :BAN00035: 35 0.588038 0.851764 0.00000000 :BAN00036: 36 0.695193 0.862252 0.00000000 :BAN00037: 37 0.771450 0.970843 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83031 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049370 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1834 0.0345 2.1280 4.3100 0.0000 1.3838 1.2346 1.2389 2.3260 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1033 6.1273 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.495145 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643633 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0436 0.0108 0.7443 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0781 2.1691 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.489191 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168155656 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.51984241 = 26.1875303527 sum_i Sigma_oo(i)*n(i)/2= 81.9387326713 *n/2= 81.9810141421 :EORB -0.655780206556 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460247520 Ry :2S 001: 2S -59.384787169 Ry :2PP001: 2P* -51.086930992 Ry :2P 001: 2P -50.169514455 Ry :3S 001: 3S -6.055613332 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.872 0.000 0.000 -1422.872 :1S 002: 1S -918.028505069 Ry :2S 002: 2S -117.294172333 Ry :2PP002: 2P* -105.141770888 Ry :2P 002: 2P -102.072388928 Ry :3S 002: 3S -14.906910667 Ry :3PP002: 3P* -10.751608356 Ry :3P 002: 3P -10.320047545 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799644 0.000000 14883.076241 14888.875885 :RTO002: 2 54.280253 0.000000 39112.309299 39166.589552 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139529 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484365 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432355 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167902 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485512 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430537 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001668 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001657 :DIS : CHARGE DISTANCE ( 0.0001668 for atom 1 spin 1) 0.0001662 :BIG check (qbig,qrms,qtot) 0.556D-04 0.118D-03 0.166D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.835D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.464D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.253D+01 :INFO : Block 2 0.645D+00 :INFO : Block 3 0.151D+01 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 402 :INFO : Reduction 0.9989 Expected 0.0016 Next 0.0021 All 0.9987 :INFO : Bounds 0.100D+00 0.200D+00 0.466D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.977 RED 0.999 PRED 0.002 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.215D-02 :DIRP : |BROYD|= 0.415D-05 |PRATT|= 0.168D-03 ANGLE= 46.5 DEGREES :DIRB : |BROYD|= 0.166D-04 |PRATT|= 0.899D-03 ANGLE= 23.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167914 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485507 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430536 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.629217 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.799 0.000 0.000 366.799 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.799 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.799000000 partial forces ------- FeSe.scf0 -------- --------- :ITE426:426. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31471E+00 :EFG001: EFG = 0.47526 *10**21 V / m**2 V20 TOT/SRF= 0.41159 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23763 0.00000 0.00000 -0.23763 0.00000 0.00000 0.00000 -0.23763 0.00000 0.00000 -0.23763 0.00000 0.00000 0.00000 0.47526 0.00000 0.00000 0.47526 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.43912 *10**21 V / m**2 V20 TOT/SRF= -3.84439 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21956 0.00000 0.00000 2.21956 0.00000 0.00000 0.00000 2.21956 0.00000 0.00000 2.21956 0.00000 0.00000 0.00000 -4.43912 0.00000 0.00000 -4.43912 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.674 0.000 0.000 1789.674 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486382E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486382E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461883E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461883E-03 :DEN : DENSITY INTEGRALS = -6223.867477 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65652 0.65092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42488 -0.65652 -0.76835 v5,v5c,v5x 0.17178 0.65092 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693359 -3.5693359 -3.5608608 -3.5608608 -3.5574728 :EIG00006: -3.5555916 -3.1244689 -3.1244084 -3.1239600 -3.1239392 :EIG00011: -3.1234594 -3.1234594 -3.1234118 -3.1234118 -3.1227223 :EIG00016: -3.1226790 -0.6613583 -0.5701627 -0.0390377 0.0791041 :EIG00021: 0.0955071 0.0955071 0.1524131 0.1592975 0.1592975 :EIG00026: 0.2853913 0.2878553 0.3305560 0.3455794 0.3455794 :EIG00031: 0.3795921 0.4271645 0.5278205 0.5278205 0.5880384 :EIG00036: 0.7364287 0.7983475 0.8923287 0.8923287 0.9149942 :EIG00041: 1.2863384 1.3448225 1.3572664 1.3694806 1.3755251 :EIG00046: 1.3796496 1.3796496 1.4297653 1.4671688 1.4671688 :EIG00051: 1.5864060 1.5864060 1.6774049 1.7094365 1.8899869 :EIG00056: 1.9657737 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082657 0.146896 2.00000000 :BAN00023: 23 0.101131 0.159698 2.00000000 :BAN00024: 24 0.121901 0.179518 2.00000000 :BAN00025: 25 0.157491 0.241807 2.00000000 :BAN00026: 26 0.202965 0.289230 2.00000000 :BAN00027: 27 0.223869 0.300946 2.00000000 :BAN00028: 28 0.226067 0.330556 1.99925473 :BAN00029: 29 0.270033 0.359433 1.92620762 :BAN00030: 30 0.270033 0.359433 1.85898197 :BAN00031: 31 0.307410 0.454391 0.11881627 :BAN00032: 32 0.307676 0.455597 0.09673940 :BAN00033: 33 0.393922 0.527821 0.00000000 :BAN00034: 34 0.393922 0.527821 0.00000000 :BAN00035: 35 0.588038 0.851764 0.00000000 :BAN00036: 36 0.695193 0.862252 0.00000000 :BAN00037: 37 0.771450 0.970843 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83031 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049370 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1834 0.0345 2.1280 4.3100 0.0000 1.3838 1.2346 1.2389 2.3260 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1033 6.1273 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.495190 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643632 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0436 0.0108 0.7443 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0781 2.1691 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.489176 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.168161504 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.51984241 = 26.1875303527 sum_i Sigma_oo(i)*n(i)/2= 81.9387326713 *n/2= 81.9810141421 :EORB -0.655780206556 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460247519 Ry :2S 001: 2S -59.384787222 Ry :2PP001: 2P* -51.086931037 Ry :2P 001: 2P -50.169514501 Ry :3S 001: 3S -6.055613491 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.874 0.000 0.000 -1422.874 :1S 002: 1S -918.028505172 Ry :2S 002: 2S -117.294172461 Ry :2PP002: 2P* -105.141771013 Ry :2P 002: 2P -102.072389053 Ry :3S 002: 3S -14.906910774 Ry :3PP002: 3P* -10.751608462 Ry :3P 002: 3P -10.320047650 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799645 0.000000 14883.076266 14888.875910 :RTO002: 2 54.280255 0.000000 39112.309311 39166.589566 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139525 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484371 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432352 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167914 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485507 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430536 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001664 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001654 :DIS : CHARGE DISTANCE ( 0.0001664 for atom 1 spin 1) 0.0001659 :BIG check (qbig,qrms,qtot) 0.555D-04 0.117D-03 0.166D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.834D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.463D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.286D+01 :INFO : Block 2 0.628D+00 :INFO : Block 3 0.170D+01 :INFO : Dynamic rescale 0.457D+01 :INFO : Number of Memory Steps 8 Skipping 403 :INFO : Reduction 0.9980 Expected 0.0021 Next 0.2360 All 0.9981 :INFO : Bounds 0.100D+00 0.200D+00 0.424D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.571 RED 0.998 PRED 0.002 NEXT 0.236 :INFO : DMIXM and Projections 0.100D+00 0.236D+00 :DIRP : |BROYD|= 0.172D-02 |PRATT|= 0.193D-03 ANGLE= 39.2 DEGREES :DIRB : |BROYD|= 0.738D-02 |PRATT|= 0.904D-03 ANGLE= 22.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6172353 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484386 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429438 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.629217 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.800 0.000 0.000 366.800 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.800 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.800000000 partial forces ------- FeSe.scf0 -------- --------- :ITE427:427. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.45076 *10**21 V / m**2 V20 TOT/SRF= 0.39037 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22538 0.00000 0.00000 -0.22538 0.00000 0.00000 0.00000 -0.22538 0.00000 0.00000 -0.22538 0.00000 0.00000 0.00000 0.45076 0.00000 0.00000 0.45076 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 Se VCOUL-ZERO = 0.12963E+00 :EFG002: EFG = -4.44223 *10**21 V / m**2 V20 TOT/SRF= -3.84708 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22111 0.00000 0.00000 2.22111 0.00000 0.00000 0.00000 2.22111 0.00000 0.00000 2.22111 0.00000 0.00000 0.00000 -4.44223 0.00000 0.00000 -4.44223 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.855 0.000 0.000 1791.855 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491112E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491112E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457040E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457040E-03 :DEN : DENSITY INTEGRALS = -6223.860184 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65668 0.65099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42500 -0.65668 -0.76832 v5,v5c,v5x 0.17184 0.65099 -0.47915 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07542 0.75325 -0.67783 v5,v5c,v5x 0.07542 0.75325 -0.67783 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694471 -3.5694471 -3.5609724 -3.5609724 -3.5574915 :EIG00006: -3.5556103 -3.1245330 -3.1244725 -3.1240235 -3.1240026 :EIG00011: -3.1235251 -3.1235251 -3.1234776 -3.1234776 -3.1227890 :EIG00016: -3.1227457 -0.6613920 -0.5701998 -0.0390616 0.0790277 :EIG00021: 0.0954667 0.0954667 0.1523181 0.1592650 0.1592650 :EIG00026: 0.2853599 0.2878296 0.3304315 0.3455377 0.3455377 :EIG00031: 0.3794859 0.4271478 0.5277905 0.5277905 0.5880155 :EIG00036: 0.7363678 0.7983422 0.8923061 0.8923061 0.9150010 :EIG00041: 1.2863347 1.3448269 1.3572509 1.3694769 1.3755229 :EIG00046: 1.3796233 1.3796233 1.4297596 1.4671696 1.4671696 :EIG00051: 1.5864025 1.5864025 1.6773873 1.7094194 1.8899549 :EIG00056: 1.9657545 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082620 0.146853 2.00000000 :BAN00023: 23 0.101066 0.159605 2.00000000 :BAN00024: 24 0.121852 0.179478 2.00000000 :BAN00025: 25 0.157458 0.241727 2.00000000 :BAN00026: 26 0.202913 0.289198 2.00000000 :BAN00027: 27 0.223799 0.300925 2.00000000 :BAN00028: 28 0.226021 0.330431 1.99954920 :BAN00029: 29 0.269975 0.359390 1.92609350 :BAN00030: 30 0.269975 0.359390 1.85890162 :BAN00031: 31 0.307358 0.454346 0.11874136 :BAN00032: 32 0.307624 0.455553 0.09671431 :BAN00033: 33 0.393859 0.527791 0.00000000 :BAN00034: 34 0.393859 0.527791 0.00000000 :BAN00035: 35 0.588015 0.851739 0.00000000 :BAN00036: 36 0.695177 0.862241 0.00000000 :BAN00037: 37 0.771435 0.970812 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83024 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049669 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1837 0.0345 2.1280 4.3100 0.0000 1.3837 1.2350 1.2391 2.3259 0.0000 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: 0.0621 -0.6221 6.0473 -3.5327 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1033 6.1275 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.522415 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643558 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7443 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1237 0.0002 -2.7296 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: 0.1028 0.0781 2.1690 0.0995 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.487561 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171757471 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.51984241 = 26.1875303527 sum_i Sigma_oo(i)*n(i)/2= 81.9387326713 *n/2= 81.9810141421 :EORB -0.655780206556 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460333518 Ry :2S 001: 2S -59.384860954 Ry :2PP001: 2P* -51.087006076 Ry :2P 001: 2P -50.169589412 Ry :3S 001: 3S -6.055695062 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.289 0.000 0.000 -1424.289 :1S 002: 1S -918.028531025 Ry :2S 002: 2S -117.294220336 Ry :2PP002: 2P* -105.141815350 Ry :2P 002: 2P -102.072433873 Ry :3S 002: 3S -14.906977957 Ry :3PP002: 3P* -10.751675088 Ry :3P 002: 3P -10.320114296 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799779 0.000000 14883.077810 14888.877589 :RTO002: 2 54.281697 0.000000 39112.310053 39166.591750 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6135032 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0487358 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431611 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6172353 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484386 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429438 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003694 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001801 :DIS : CHARGE DISTANCE ( 0.0003694 for atom 1 spin 1) 0.0002747 :BIG check (qbig,qrms,qtot) 0.123D-03 0.205D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77560 DISTAN 0.525D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.211D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.283D+01 :INFO : Block 2 0.636D+00 :INFO : Block 3 0.158D+01 :INFO : Dynamic rescale 0.448D+01 :INFO : Number of Memory Steps 8 Skipping 404 :INFO : Reduction 0.5499 Expected 0.2360 Next 0.9443 All 0.4646 :INFO : Bounds 0.200D+00 0.200D+00 0.106D+00 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 4.477 RED 0.550 PRED 0.236 NEXT 0.944 :INFO : DMIXM and Projections 0.106D+00 0.944D+00 :DIRP : |BROYD|= 0.200D-03 |PRATT|= 0.126D-03 ANGLE= 37.3 DEGREES :DIRB : |BROYD|= 0.612D-03 |PRATT|= 0.443D-03 ANGLE= 42.1 DEGREES MSEC1 MIXING SCHEME WITH 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6171086 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484648 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429809 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.629284 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.566 0.000 0.000 367.566 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.566 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.566000000 partial forces ------- FeSe.scf0 -------- --------- :ITE428:428. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.45337 *10**21 V / m**2 V20 TOT/SRF= 0.39263 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22669 0.00000 0.00000 -0.22669 0.00000 0.00000 0.00000 -0.22669 0.00000 0.00000 -0.22669 0.00000 0.00000 0.00000 0.45337 0.00000 0.00000 0.45337 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.44266 *10**21 V / m**2 V20 TOT/SRF= -3.84745 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22133 0.00000 0.00000 2.22133 0.00000 0.00000 0.00000 2.22133 0.00000 0.00000 2.22133 0.00000 0.00000 0.00000 -4.44266 0.00000 0.00000 -4.44266 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.267 0.000 0.000 1791.267 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491539E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491539E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457279E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457279E-03 :DEN : DENSITY INTEGRALS = -6223.864949 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65666 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42498 -0.65666 -0.76832 v5,v5c,v5x 0.17183 0.65097 -0.47914 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07542 0.75324 -0.67782 v5,v5c,v5x 0.07542 0.75324 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693937 -3.5693937 -3.5609186 -3.5609186 -3.5574380 :EIG00006: -3.5555568 -3.1245069 -3.1244464 -3.1239975 -3.1239766 :EIG00011: -3.1234988 -3.1234988 -3.1234512 -3.1234512 -3.1227625 :EIG00016: -3.1227193 -0.6613802 -0.5701865 -0.0390507 0.0790531 :EIG00021: 0.0954940 0.0954940 0.1523568 0.1592827 0.1592827 :EIG00026: 0.2854001 0.2878648 0.3304790 0.3455745 0.3455745 :EIG00031: 0.3795342 0.4271575 0.5278168 0.5278168 0.5880227 :EIG00036: 0.7363894 0.7983564 0.8923134 0.8923134 0.9150084 :EIG00041: 1.2863433 1.3448307 1.3572584 1.3694851 1.3755251 :EIG00046: 1.3796319 1.3796319 1.4297648 1.4671747 1.4671747 :EIG00051: 1.5864095 1.5864095 1.6773883 1.7094291 1.8899597 :EIG00056: 1.9657686 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082645 0.146871 2.00000000 :BAN00023: 23 0.101090 0.159644 2.00000000 :BAN00024: 24 0.121878 0.179500 2.00000000 :BAN00025: 25 0.157475 0.241768 2.00000000 :BAN00026: 26 0.202949 0.289239 2.00000000 :BAN00027: 27 0.223830 0.300955 2.00000000 :BAN00028: 28 0.226053 0.330479 1.99950766 :BAN00029: 29 0.270017 0.359425 1.92611426 :BAN00030: 30 0.270017 0.359425 1.85888353 :BAN00031: 31 0.307404 0.454374 0.11876059 :BAN00032: 32 0.307669 0.455581 0.09673397 :BAN00033: 33 0.393902 0.527817 0.00000000 :BAN00034: 34 0.393902 0.527817 0.00000000 :BAN00035: 35 0.588023 0.851751 0.00000000 :BAN00036: 36 0.695191 0.862249 0.00000000 :BAN00037: 37 0.771445 0.970826 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83028 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42114 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050228 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4379 6.1843 0.0345 2.1280 4.3100 0.0000 1.3837 1.2369 1.2388 2.3250 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0515 0.3906 0.1032 6.1282 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.572699 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643277 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183310.0436 0.0108 0.7442 1.4391 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7296 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: 0.1028 0.0781 2.1688 0.0995 0.0617 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.482088 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.170120716 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.536788171 = 26.1892437317 sum_i Sigma_oo(i)*n(i)/2= 81.9500346564 *n/2= 82.0021311687 :EORB -0.656393371336 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460239960 Ry :2S 001: 2S -59.384776313 Ry :2PP001: 2P* -51.086919893 Ry :2P 001: 2P -50.169503376 Ry :3S 001: 3S -6.055639289 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.910 0.000 0.000 -1423.910 :1S 002: 1S -918.028507572 Ry :2S 002: 2S -117.294193769 Ry :2PP002: 2P* -105.141789253 Ry :2P 002: 2P -102.072407713 Ry :3S 002: 3S -14.906950940 Ry :3PP002: 3P* -10.751648227 Ry :3P 002: 3P -10.320087514 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799408 0.000000 14883.077726 14888.877134 :RTO002: 2 54.281637 0.000000 39112.310213 39166.591850 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6129480 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0492946 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6428799 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6171086 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484648 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429809 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007757 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001249 :DIS : CHARGE DISTANCE ( 0.0007757 for atom 1 spin 1) 0.0004503 :BIG check (qbig,qrms,qtot) 0.259D-03 0.393D-03 0.450D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77565 DISTAN 0.536D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.452D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.287D+01 :INFO : Block 2 0.635D+00 :INFO : Block 3 0.159D+01 :INFO : Dynamic rescale 0.456D+01 :INFO : Number of Memory Steps 8 Skipping 405 :INFO : Reduction 1.6790 Expected 0.9443 Next 0.4690 All 2.0739 :INFO : Bounds 0.530D-01 0.200D+00 0.213D+00 0.530D-01 :DIRM : MEMORY 8/8 RESCALE 4.560 RED 1.679 PRED 0.944 NEXT 0.469 :INFO : DMIXM and Projections 0.530D-01 0.469D+00 :DIRP : |BROYD|= 0.181D-03 |PRATT|= 0.653D-04 ANGLE= 118.7 DEGREES :DIRB : |BROYD|= 0.593D-03 |PRATT|= 0.460D-03 ANGLE= 135.4 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6171951 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484484 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429541 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.630113 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.357 0.000 0.000 367.357 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.357 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.357000000 partial forces ------- FeSe.scf0 -------- --------- :ITE429:429. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.44959 *10**21 V / m**2 V20 TOT/SRF= 0.38935 -0.05023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22479 0.00000 0.00000 -0.22479 0.00000 0.00000 0.00000 -0.22479 0.00000 0.00000 -0.22479 0.00000 0.00000 0.00000 0.44959 0.00000 0.00000 0.44959 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 Se VCOUL-ZERO = 0.12963E+00 :EFG002: EFG = -4.44342 *10**21 V / m**2 V20 TOT/SRF= -3.84812 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22171 0.00000 0.00000 2.22171 0.00000 0.00000 0.00000 2.22171 0.00000 0.00000 2.22171 0.00000 0.00000 0.00000 -4.44342 0.00000 0.00000 -4.44342 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.735 0.000 0.000 1791.735 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490806E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490806E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4456987E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4456987E-03 :DEN : DENSITY INTEGRALS = -6223.861737 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65668 0.65099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42500 -0.65668 -0.76832 v5,v5c,v5x 0.17184 0.65099 -0.47915 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07542 0.75324 -0.67782 v5,v5c,v5x 0.07542 0.75324 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694324 -3.5694324 -3.5609576 -3.5609576 -3.5574728 :EIG00006: -3.5555916 -3.1245244 -3.1244639 -3.1240149 -3.1239940 :EIG00011: -3.1235163 -3.1235163 -3.1234687 -3.1234687 -3.1227800 :EIG00016: -3.1227368 -0.6613889 -0.5701961 -0.0390590 0.0790335 :EIG00021: 0.0954750 0.0954750 0.1523277 0.1592702 0.1592702 :EIG00026: 0.2853734 0.2878415 0.3304434 0.3455492 0.3455492 :EIG00031: 0.3794988 0.4271508 0.5277990 0.5277990 0.5880174 :EIG00036: 0.7363735 0.7983467 0.8923073 0.8923073 0.9150035 :EIG00041: 1.2863374 1.3448282 1.3572528 1.3694794 1.3755232 :EIG00046: 1.3796249 1.3796249 1.4297609 1.4671715 1.4671715 :EIG00051: 1.5864050 1.5864050 1.6773893 1.7094220 1.8899571 :EIG00056: 1.9657582 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082628 0.146858 2.00000000 :BAN00023: 23 0.101072 0.159615 2.00000000 :BAN00024: 24 0.121859 0.179485 2.00000000 :BAN00025: 25 0.157463 0.241738 2.00000000 :BAN00026: 26 0.202924 0.289211 2.00000000 :BAN00027: 27 0.223807 0.300935 2.00000000 :BAN00028: 28 0.226031 0.330443 1.99954666 :BAN00029: 29 0.269988 0.359401 1.92609764 :BAN00030: 30 0.269988 0.359401 1.85889511 :BAN00031: 31 0.307373 0.454354 0.11874725 :BAN00032: 32 0.307638 0.455562 0.09672201 :BAN00033: 33 0.393872 0.527799 0.00000000 :BAN00034: 34 0.393872 0.527799 0.00000000 :BAN00035: 35 0.588017 0.851742 0.00000000 :BAN00036: 36 0.695182 0.862243 0.00000000 :BAN00037: 37 0.771437 0.970816 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83025 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42111 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050369 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4379 6.1845 0.0345 2.1280 4.3100 0.0000 1.3837 1.2369 1.2388 2.3251 0.0000 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: 0.0621 -0.6221 6.0473 -3.5327 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0515 0.3906 0.1032 6.1283 0.2524 0.0280 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 0.573543 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643229 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183210.0436 0.0108 0.7441 1.4391 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7296 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: 0.1028 0.0781 2.1687 0.0995 0.0617 0.2131 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.481085 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.171440315 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.536788171 = 26.1892437317 sum_i Sigma_oo(i)*n(i)/2= 81.9500346564 *n/2= 82.0021311687 :EORB -0.656393371336 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460303359 Ry :2S 001: 2S -59.384833552 Ry :2PP001: 2P* -51.086978171 Ry :2P 001: 2P -50.169561554 Ry :3S 001: 3S -6.055678256 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.216 0.000 0.000 -1424.216 :1S 002: 1S -918.028520407 Ry :2S 002: 2S -117.294209588 Ry :2PP002: 2P* -105.141804590 Ry :2P 002: 2P -102.072423115 Ry :3S 002: 3S -14.906968928 Ry :3PP002: 3P* -10.751666108 Ry :3P 002: 3P -10.320105373 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799422 0.000000 14883.077570 14888.876993 :RTO002: 2 54.281941 0.000000 39112.309935 39166.591876 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6127625 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0494357 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6428315 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6171951 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484484 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429541 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009410 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001537 :DIS : CHARGE DISTANCE ( 0.0009410 for atom 1 spin 1) 0.0005473 :BIG check (qbig,qrms,qtot) 0.314D-03 0.477D-03 0.547D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77561 DISTAN 0.615D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.547D-02 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Block 1 0.293D+01 :INFO : Block 2 0.633D+00 :INFO : Block 3 0.160D+01 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 406 :INFO : Reduction 1.1795 Expected 0.4690 Next 0.1781 All 1.2083 :INFO : Bounds 0.438D-01 0.200D+00 0.562D+00 0.438D-01 :DIRM : MEMORY 8/8 RESCALE 4.658 RED 1.180 PRED 0.469 NEXT 0.178 :INFO : DMIXM and Projections 0.438D-01 0.178D+00 :DIRP : |BROYD|= 0.751D-03 |PRATT|= 0.635D-04 ANGLE= 49.5 DEGREES :DIRB : |BROYD|= 0.278D-02 |PRATT|= 0.460D-03 ANGLE= 51.1 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168568 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485169 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430547 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.630143 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.519 0.000 0.000 367.519 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.519 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.519000000 partial forces ------- FeSe.scf0 -------- --------- :ITE430:430. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31470E+00 :EFG001: EFG = 0.46549 *10**21 V / m**2 V20 TOT/SRF= 0.40313 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23275 0.00000 0.00000 -0.23275 0.00000 0.00000 0.00000 -0.23275 0.00000 0.00000 -0.23275 0.00000 0.00000 0.00000 0.46549 0.00000 0.00000 0.46549 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.44077 *10**21 V / m**2 V20 TOT/SRF= -3.84582 0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22039 0.00000 0.00000 2.22039 0.00000 0.00000 0.00000 2.22039 0.00000 0.00000 2.22039 0.00000 0.00000 0.00000 -4.44077 0.00000 0.00000 -4.44077 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.981 0.000 0.000 1789.981 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492624E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492624E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458579E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458579E-03 :DEN : DENSITY INTEGRALS = -6223.872606 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65659 0.65093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42491 -0.65659 -0.76832 v5,v5c,v5x 0.17181 0.65093 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692959 -3.5692959 -3.5608202 -3.5608202 -3.5573638 :EIG00006: -3.5554824 -3.1244614 -3.1244009 -3.1239522 -3.1239313 :EIG00011: -3.1234527 -3.1234527 -3.1234052 -3.1234052 -3.1227164 :EIG00016: -3.1226731 -0.6613570 -0.5701607 -0.0390295 0.0791062 :EIG00021: 0.0955396 0.0955396 0.1524326 0.1593136 0.1593136 :EIG00026: 0.2854601 0.2879167 0.3305725 0.3456333 0.3456333 :EIG00031: 0.3796246 0.4271742 0.5278581 0.5278581 0.5880371 :EIG00036: 0.7364315 0.7983772 0.8923300 0.8923300 0.9150173 :EIG00041: 1.2863562 1.3448354 1.3572725 1.3694973 1.3755294 :EIG00046: 1.3796506 1.3796506 1.4297736 1.4671812 1.4671812 :EIG00051: 1.5864197 1.5864197 1.6773882 1.7094466 1.8899694 :EIG00056: 1.9657936 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082687 0.146905 2.00000000 :BAN00023: 23 0.101138 0.159719 2.00000000 :BAN00024: 24 0.121925 0.179537 2.00000000 :BAN00025: 25 0.157506 0.241842 2.00000000 :BAN00026: 26 0.203011 0.289300 2.00000000 :BAN00027: 27 0.223890 0.300999 2.00000000 :BAN00028: 28 0.226107 0.330573 1.99937833 :BAN00029: 29 0.270087 0.359482 1.92617071 :BAN00030: 30 0.270087 0.359482 1.85887892 :BAN00031: 31 0.307476 0.454421 0.11880555 :BAN00032: 32 0.307742 0.455627 0.09676648 :BAN00033: 33 0.393974 0.527858 0.00000000 :BAN00034: 34 0.393974 0.527858 0.00000000 :BAN00035: 35 0.588037 0.851773 0.00000000 :BAN00036: 36 0.695214 0.862263 0.00000000 :BAN00037: 37 0.771463 0.970853 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83035 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42120 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049889 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1840 0.0345 2.1280 4.3100 0.0000 1.3837 1.2367 1.2387 2.3249 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0516 0.3906 0.1033 6.1278 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.566466 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643389 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183410.0436 0.0108 0.7442 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7295 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: 0.1027 0.0781 2.1689 0.0996 0.0617 0.2132 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.484369 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166837518 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.536788171 = 26.1892437317 sum_i Sigma_oo(i)*n(i)/2= 81.9500346564 *n/2= 82.0021311687 :EORB -0.656393371336 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460101063 Ry :2S 001: 2S -59.384649544 Ry :2PP001: 2P* -51.086791122 Ry :2P 001: 2P -50.169374800 Ry :3S 001: 3S -6.055545957 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.068 0.000 0.000 -1423.068 :1S 002: 1S -918.028478648 Ry :2S 002: 2S -117.294155148 Ry :2PP002: 2P* -105.141752219 Ry :2P 002: 2P -102.072370462 Ry :3S 002: 3S -14.906903826 Ry :3PP002: 3P* -10.751601416 Ry :3P 002: 3P -10.320040724 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799353 0.000000 14883.077861 14888.877213 :RTO002: 2 54.280782 0.000000 39112.310715 39166.591497 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6134022 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0489558 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6429916 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168568 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485169 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430547 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003989 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000674 :DIS : CHARGE DISTANCE ( 0.0003989 for atom 1 spin 1) 0.0002331 :BIG check (qbig,qrms,qtot) 0.133D-03 0.202D-03 0.233D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77575 DISTAN 0.323D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.219D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.296D+01 :INFO : Block 2 0.633D+00 :INFO : Block 3 0.160D+01 :INFO : Dynamic rescale 0.471D+01 :INFO : Number of Memory Steps 8 Skipping 407 :INFO : Reduction 0.4671 Expected 0.1781 Next 0.4043 All 0.4037 :INFO : Bounds 0.876D-01 0.200D+00 0.247D+00 0.876D-01 :DIRM : MEMORY 8/8 RESCALE 4.708 RED 0.467 PRED 0.178 NEXT 0.404 :INFO : DMIXM and Projections 0.876D-01 0.404D+00 :DIRP : |BROYD|= 0.635D-04 |PRATT|= 0.673D-04 ANGLE= 63.1 DEGREES :DIRB : |BROYD|= 0.277D-03 |PRATT|= 0.371D-03 ANGLE= 52.1 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168109 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485283 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430662 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.630041 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.913 0.000 0.000 366.913 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.913 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.913000000 partial forces ------- FeSe.scf0 -------- --------- :ITE431:431. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31470E+00 :EFG001: EFG = 0.46728 *10**21 V / m**2 V20 TOT/SRF= 0.40468 -0.05018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23364 0.00000 0.00000 -0.23364 0.00000 0.00000 0.00000 -0.23364 0.00000 0.00000 -0.23364 0.00000 0.00000 0.00000 0.46728 0.00000 0.00000 0.46728 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.44172 *10**21 V / m**2 V20 TOT/SRF= -3.84664 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22086 0.00000 0.00000 2.22086 0.00000 0.00000 0.00000 2.22086 0.00000 0.00000 2.22086 0.00000 0.00000 0.00000 -4.44172 0.00000 0.00000 -4.44172 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.907 0.000 0.000 1789.907 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493015E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493015E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458632E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458632E-03 :DEN : DENSITY INTEGRALS = -6223.873118 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65658 0.65093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42490 -0.65658 -0.76832 v5,v5c,v5x 0.17180 0.65093 -0.47913 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75323 -0.67782 v5,v5c,v5x 0.07541 0.75323 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692851 -3.5692851 -3.5608094 -3.5608094 -3.5573585 :EIG00006: -3.5554771 -3.1244572 -3.1243967 -3.1239479 -3.1239270 :EIG00011: -3.1234480 -3.1234480 -3.1234005 -3.1234005 -3.1227115 :EIG00016: -3.1226683 -0.6613543 -0.5701577 -0.0390266 0.0791127 :EIG00021: 0.0955439 0.0955439 0.1524420 0.1593167 0.1593167 :EIG00026: 0.2854649 0.2879212 0.3305833 0.3456388 0.3456388 :EIG00031: 0.3796354 0.4271768 0.5278619 0.5278619 0.5880386 :EIG00036: 0.7364359 0.7983787 0.8923324 0.8923324 0.9150174 :EIG00041: 1.2863579 1.3448357 1.3572737 1.3694981 1.3755299 :EIG00046: 1.3796525 1.3796525 1.4297740 1.4671816 1.4671816 :EIG00051: 1.5864209 1.5864209 1.6773883 1.7094483 1.8899707 :EIG00056: 1.9657964 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082691 0.146909 2.00000000 :BAN00023: 23 0.101144 0.159728 2.00000000 :BAN00024: 24 0.121930 0.179541 2.00000000 :BAN00025: 25 0.157509 0.241850 2.00000000 :BAN00026: 26 0.203018 0.289305 2.00000000 :BAN00027: 27 0.223897 0.301003 2.00000000 :BAN00028: 28 0.226112 0.330583 1.99935886 :BAN00029: 29 0.270094 0.359487 1.92617896 :BAN00030: 30 0.270094 0.359487 1.85888028 :BAN00031: 31 0.307483 0.454426 0.11881190 :BAN00032: 32 0.307749 0.455632 0.09677000 :BAN00033: 33 0.393981 0.527862 0.00000000 :BAN00034: 34 0.393981 0.527862 0.00000000 :BAN00035: 35 0.588039 0.851776 0.00000000 :BAN00036: 36 0.695216 0.862264 0.00000000 :BAN00037: 37 0.771465 0.970856 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83036 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42121 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049855 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1839 0.0345 2.1280 4.3100 0.0000 1.3837 1.2367 1.2387 2.3249 0.0000 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: 0.0621 -0.6221 6.0473 -3.5325 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0516 0.3906 0.1033 6.1278 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.564942 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643399 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183410.0436 0.0108 0.7442 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7295 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: 0.1027 0.0781 2.1689 0.0996 0.0617 0.2132 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.484396 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166501333 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.536788171 = 26.1892437317 sum_i Sigma_oo(i)*n(i)/2= 81.9500346564 *n/2= 82.0021311687 :EORB -0.656393371336 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460102721 Ry :2S 001: 2S -59.384645814 Ry :2PP001: 2P* -51.086788118 Ry :2P 001: 2P -50.169371732 Ry :3S 001: 3S -6.055536759 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.016 0.000 0.000 -1423.016 :1S 002: 1S -918.028478241 Ry :2S 002: 2S -117.294153439 Ry :2PP002: 2P* -105.141750772 Ry :2P 002: 2P -102.072368979 Ry :3S 002: 3S -14.906899163 Ry :3PP002: 3P* -10.751596778 Ry :3P 002: 3P -10.320036048 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799340 0.000000 14883.077825 14888.877165 :RTO002: 2 54.280673 0.000000 39112.310727 39166.591400 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6134502 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0489219 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430015 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168109 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485283 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430662 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003522 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000660 :DIS : CHARGE DISTANCE ( 0.0003522 for atom 1 spin 1) 0.0002091 :BIG check (qbig,qrms,qtot) 0.117D-03 0.179D-03 0.209D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77576 DISTAN 0.303D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.196D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.298D+01 :INFO : Block 2 0.633D+00 :INFO : Block 3 0.159D+01 :INFO : Dynamic rescale 0.475D+01 :INFO : Number of Memory Steps 8 Skipping 408 :INFO : Reduction 0.9155 Expected 0.4043 Next 0.1441 All 0.8954 :INFO : Bounds 0.979D-01 0.200D+00 0.694D+00 0.979D-01 :DIRM : MEMORY 8/8 RESCALE 4.748 RED 0.916 PRED 0.404 NEXT 0.144 :INFO : DMIXM and Projections 0.979D-01 0.144D+00 :DIRP : |BROYD|= 0.310D-03 |PRATT|= 0.710D-04 ANGLE= 57.2 DEGREES :DIRB : |BROYD|= 0.145D-02 |PRATT|= 0.372D-03 ANGLE= 57.1 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6165862 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485889 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431180 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.630034 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.891 0.000 0.000 366.891 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.891 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.891000000 partial forces ------- FeSe.scf0 -------- --------- :ITE432:432. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31470E+00 :EFG001: EFG = 0.47490 *10**21 V / m**2 V20 TOT/SRF= 0.41127 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23745 0.00000 0.00000 -0.23745 0.00000 0.00000 0.00000 -0.23745 0.00000 0.00000 -0.23745 0.00000 0.00000 0.00000 0.47490 0.00000 0.00000 0.47490 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.44837 *10**21 V / m**2 V20 TOT/SRF= -3.85240 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22418 0.00000 0.00000 2.22418 0.00000 0.00000 0.00000 2.22418 0.00000 0.00000 2.22418 0.00000 0.00000 0.00000 -4.44837 0.00000 0.00000 -4.44837 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.778 0.000 0.000 1789.778 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5494700E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5494700E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458780E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458780E-03 :DEN : DENSITY INTEGRALS = -6223.874167 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65653 0.65092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42484 -0.65653 -0.76831 v5,v5c,v5x 0.17179 0.65092 -0.47913 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692444 -3.5692444 -3.5607686 -3.5607686 -3.5573479 :EIG00006: -3.5554665 -3.1244434 -3.1243829 -3.1239341 -3.1239132 :EIG00011: -3.1234311 -3.1234311 -3.1233836 -3.1233836 -3.1226938 :EIG00016: -3.1226505 -0.6613439 -0.5701464 -0.0390145 0.0791396 :EIG00021: 0.0955583 0.0955583 0.1524797 0.1593273 0.1593273 :EIG00026: 0.2854777 0.2879336 0.3306257 0.3456561 0.3456561 :EIG00031: 0.3796777 0.4271881 0.5278738 0.5278738 0.5880441 :EIG00036: 0.7364521 0.7983815 0.8923430 0.8923430 0.9150149 :EIG00041: 1.2863642 1.3448352 1.3572772 1.3694991 1.3755313 :EIG00046: 1.3796594 1.3796594 1.4297731 1.4671817 1.4671817 :EIG00051: 1.5864255 1.5864255 1.6773910 1.7094538 1.8899778 :EIG00056: 1.9658066 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082704 0.146922 2.00000000 :BAN00023: 23 0.101167 0.159765 2.00000000 :BAN00024: 24 0.121948 0.179554 2.00000000 :BAN00025: 25 0.157520 0.241882 2.00000000 :BAN00026: 26 0.203040 0.289318 2.00000000 :BAN00027: 27 0.223924 0.301015 2.00000000 :BAN00028: 28 0.226128 0.330626 1.99926598 :BAN00029: 29 0.270116 0.359504 1.92621688 :BAN00030: 30 0.270116 0.359504 1.85889399 :BAN00031: 31 0.307505 0.454444 0.11884025 :BAN00032: 32 0.307771 0.455649 0.09678291 :BAN00033: 33 0.394007 0.527874 0.00000000 :BAN00034: 34 0.394007 0.527874 0.00000000 :BAN00035: 35 0.588044 0.851783 0.00000000 :BAN00036: 36 0.695222 0.862270 0.00000000 :BAN00037: 37 0.771473 0.970869 0.00000000 Energy to separate low and high energystates: -0.08901 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83038 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049739 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1838 0.0345 2.1280 4.3100 0.0000 1.3837 1.2366 1.2386 2.3249 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0516 0.3906 0.1033 6.1277 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.556479 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643429 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7442 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7295 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: 0.1027 0.0781 2.1690 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.483979 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.165321489 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.536788171 = 26.1892437317 sum_i Sigma_oo(i)*n(i)/2= 81.9500346564 *n/2= 82.0021311687 :EORB -0.656393371336 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460151371 Ry :2S 001: 2S -59.384658535 Ry :2PP001: 2P* -51.086805806 Ry :2P 001: 2P -50.169388978 Ry :3S 001: 3S -6.055505654 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.904 0.000 0.000 -1422.904 :1S 002: 1S -918.028484005 Ry :2S 002: 2S -117.294153434 Ry :2PP002: 2P* -105.141752005 Ry :2P 002: 2P -102.072370043 Ry :3S 002: 3S -14.906882970 Ry :3PP002: 3P* -10.751580669 Ry :3P 002: 3P -10.320019692 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799281 0.000000 14883.077392 14888.876673 :RTO002: 2 54.280219 0.000000 39112.310547 39166.590765 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136217 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0488061 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430315 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6165862 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485889 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431180 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001694 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000797 :DIS : CHARGE DISTANCE ( 0.0001694 for atom 1 spin 1) 0.0001245 :BIG check (qbig,qrms,qtot) 0.565D-04 0.936D-04 0.125D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77578 DISTAN 0.226D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.113D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.298D+01 :INFO : Block 2 0.637D+00 :INFO : Block 3 0.153D+01 :INFO : Dynamic rescale 0.472D+01 :INFO : Number of Memory Steps 8 Skipping 409 :INFO : Reduction 0.6672 Expected 0.1441 Next 0.2332 All 0.5832 :INFO : Bounds 0.168D+00 0.200D+00 0.429D+00 0.168D+00 :DIRM : MEMORY 8/8 RESCALE 4.717 RED 0.667 PRED 0.144 NEXT 0.233 :INFO : DMIXM and Projections 0.168D+00 0.233D+00 :DIRP : |BROYD|= 0.512D-04 |PRATT|= 0.904D-04 ANGLE= 39.4 DEGREES :DIRB : |BROYD|= 0.675D-04 |PRATT|= 0.371D-03 ANGLE= 68.7 DEGREES MSEC1 MIXING SCHEME WITH 0.168 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6165769 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485939 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431176 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.630009 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.874 0.000 0.000 366.874 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.874 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.874000000 partial forces ------- FeSe.scf0 -------- --------- :ITE433:433. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31470E+00 :EFG001: EFG = 0.47353 *10**21 V / m**2 V20 TOT/SRF= 0.41009 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23677 0.00000 0.00000 -0.23677 0.00000 0.00000 0.00000 -0.23677 0.00000 0.00000 -0.23677 0.00000 0.00000 0.00000 0.47353 0.00000 0.00000 0.47353 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.44938 *10**21 V / m**2 V20 TOT/SRF= -3.85328 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22469 0.00000 0.00000 2.22469 0.00000 0.00000 0.00000 2.22469 0.00000 0.00000 2.22469 0.00000 0.00000 0.00000 -4.44938 0.00000 0.00000 -4.44938 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.811 0.000 0.000 1789.811 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5494329E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5494329E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458773E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458773E-03 :DEN : DENSITY INTEGRALS = -6223.874199 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65653 0.65093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42484 -0.65653 -0.76831 v5,v5c,v5x 0.17179 0.65093 -0.47913 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692437 -3.5692437 -3.5607679 -3.5607679 -3.5573461 :EIG00006: -3.5554647 -3.1244440 -3.1243835 -3.1239347 -3.1239138 :EIG00011: -3.1234315 -3.1234315 -3.1233840 -3.1233840 -3.1226941 :EIG00016: -3.1226509 -0.6613445 -0.5701469 -0.0390149 0.0791393 :EIG00021: 0.0955585 0.0955585 0.1524797 0.1593271 0.1593271 :EIG00026: 0.2854788 0.2879347 0.3306261 0.3456567 0.3456567 :EIG00031: 0.3796781 0.4271882 0.5278741 0.5278741 0.5880440 :EIG00036: 0.7364523 0.7983814 0.8923425 0.8923425 0.9150146 :EIG00041: 1.2863641 1.3448350 1.3572766 1.3694986 1.3755312 :EIG00046: 1.3796588 1.3796588 1.4297723 1.4671815 1.4671815 :EIG00051: 1.5864255 1.5864255 1.6773933 1.7094537 1.8899791 :EIG00056: 1.9658061 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082704 0.146922 2.00000000 :BAN00023: 23 0.101167 0.159765 2.00000000 :BAN00024: 24 0.121948 0.179554 2.00000000 :BAN00025: 25 0.157520 0.241883 2.00000000 :BAN00026: 26 0.203040 0.289319 2.00000000 :BAN00027: 27 0.223924 0.301016 2.00000000 :BAN00028: 28 0.226129 0.330626 1.99926675 :BAN00029: 29 0.270116 0.359504 1.92621655 :BAN00030: 30 0.270116 0.359504 1.85889306 :BAN00031: 31 0.307506 0.454444 0.11884016 :BAN00032: 32 0.307771 0.455649 0.09678348 :BAN00033: 33 0.394008 0.527874 0.00000000 :BAN00034: 34 0.394008 0.527874 0.00000000 :BAN00035: 35 0.588044 0.851782 0.00000000 :BAN00036: 36 0.695222 0.862270 0.00000000 :BAN00037: 37 0.771473 0.970869 0.00000000 Energy to separate low and high energystates: -0.08901 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83038 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049734 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1838 0.0345 2.1280 4.3100 0.0000 1.3837 1.2366 1.2386 2.3249 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0516 0.3906 0.1033 6.1277 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.556771 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643431 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7442 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7295 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: 0.1027 0.0781 2.1690 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.483950 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.165315993 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.536788171 = 26.1892437317 sum_i Sigma_oo(i)*n(i)/2= 81.9500346564 *n/2= 82.0021311687 :EORB -0.656393371336 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460149966 Ry :2S 001: 2S -59.384657062 Ry :2PP001: 2P* -51.086804327 Ry :2P 001: 2P -50.169387500 Ry :3S 001: 3S -6.055504527 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.922 0.000 0.000 -1422.922 :1S 002: 1S -918.028483632 Ry :2S 002: 2S -117.294153426 Ry :2PP002: 2P* -105.141751936 Ry :2P 002: 2P -102.072369983 Ry :3S 002: 3S -14.906883453 Ry :3PP002: 3P* -10.751581149 Ry :3P 002: 3P -10.320020179 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799284 0.000000 14883.077163 14888.876447 :RTO002: 2 54.280230 0.000000 39112.310385 39166.590615 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136283 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0488005 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430338 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6165769 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485939 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431176 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001608 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000774 :DIS : CHARGE DISTANCE ( 0.0001608 for atom 1 spin 1) 0.0001191 :BIG check (qbig,qrms,qtot) 0.536D-04 0.892D-04 0.119D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77577 DISTAN 0.209D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.109D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.298D+01 :INFO : Block 2 0.641D+00 :INFO : Block 3 0.148D+01 :INFO : Dynamic rescale 0.470D+01 :INFO : Number of Memory Steps 8 Skipping 410 :INFO : Reduction 0.9459 Expected 0.2332 Next 0.0976 All 0.9656 :INFO : Bounds 0.174D+00 0.200D+00 0.102D+01 0.174D+00 :DIRM : MEMORY 8/8 RESCALE 4.700 RED 0.946 PRED 0.233 NEXT 0.098 :INFO : DMIXM and Projections 0.174D+00 0.976D-01 :DIRP : |BROYD|= 0.283D-03 |PRATT|= 0.861D-04 ANGLE= 39.8 DEGREES :DIRB : |BROYD|= 0.378D-03 |PRATT|= 0.371D-03 ANGLE= 68.9 DEGREES MSEC1 MIXING SCHEME WITH 0.174 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6165428 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486176 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431110 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.630008 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.889 0.000 0.000 366.889 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.889 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.889000000 partial forces ------- FeSe.scf0 -------- --------- :ITE434:434. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.46644 *10**21 V / m**2 V20 TOT/SRF= 0.40394 -0.05016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23322 0.00000 0.00000 -0.23322 0.00000 0.00000 0.00000 -0.23322 0.00000 0.00000 -0.23322 0.00000 0.00000 0.00000 0.46644 0.00000 0.00000 0.46644 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.45435 *10**21 V / m**2 V20 TOT/SRF= -3.85758 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22718 0.00000 0.00000 2.22718 0.00000 0.00000 0.00000 2.22718 0.00000 0.00000 2.22718 0.00000 0.00000 0.00000 -4.45435 0.00000 0.00000 -4.45435 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.928 0.000 0.000 1789.928 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492101E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492101E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458767E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458767E-03 :DEN : DENSITY INTEGRALS = -6223.874009 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65653 0.65093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42485 -0.65653 -0.76832 v5,v5c,v5x 0.17179 0.65093 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75321 -0.67782 v5,v5c,v5x 0.07539 0.75321 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692438 -3.5692438 -3.5607680 -3.5607680 -3.5573428 :EIG00006: -3.5554614 -3.1244492 -3.1243887 -3.1239400 -3.1239191 :EIG00011: -3.1234358 -3.1234358 -3.1233883 -3.1233883 -3.1226980 :EIG00016: -3.1226548 -0.6613481 -0.5701505 -0.0390176 0.0791367 :EIG00021: 0.0955573 0.0955573 0.1524775 0.1593248 0.1593248 :EIG00026: 0.2854809 0.2879365 0.3306250 0.3456566 0.3456566 :EIG00031: 0.3796771 0.4271876 0.5278731 0.5278731 0.5880434 :EIG00036: 0.7364528 0.7983792 0.8923392 0.8923392 0.9150118 :EIG00041: 1.2863624 1.3448330 1.3572728 1.3694950 1.3755302 :EIG00046: 1.3796559 1.3796559 1.4297677 1.4671800 1.4671800 :EIG00051: 1.5864245 1.5864245 1.6774062 1.7094524 1.8899868 :EIG00056: 1.9658028 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082703 0.146919 2.00000000 :BAN00023: 23 0.101165 0.159763 2.00000000 :BAN00024: 24 0.121946 0.179552 2.00000000 :BAN00025: 25 0.157518 0.241881 2.00000000 :BAN00026: 26 0.203040 0.289322 2.00000000 :BAN00027: 27 0.223922 0.301017 2.00000000 :BAN00028: 28 0.226128 0.330625 1.99926961 :BAN00029: 29 0.270117 0.359504 1.92621489 :BAN00030: 30 0.270117 0.359504 1.85889084 :BAN00031: 31 0.307507 0.454443 0.11883960 :BAN00032: 32 0.307773 0.455649 0.09678505 :BAN00033: 33 0.394008 0.527873 0.00000000 :BAN00034: 34 0.394008 0.527873 0.00000000 :BAN00035: 35 0.588043 0.851779 0.00000000 :BAN00036: 36 0.695224 0.862270 0.00000000 :BAN00037: 37 0.771472 0.970867 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83038 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049719 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1838 0.0345 2.1280 4.3100 0.0000 1.3837 1.2366 1.2386 2.3249 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0516 0.3906 0.1033 6.1277 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.557692 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643440 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7442 1.4392 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7295 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: 0.1027 0.0781 2.1690 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.483719 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.165437781 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.536788171 = 26.1892437317 sum_i Sigma_oo(i)*n(i)/2= 81.9500346564 *n/2= 82.0021311687 :EORB -0.656393371336 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460148760 Ry :2S 001: 2S -59.384656138 Ry :2PP001: 2P* -51.086803337 Ry :2P 001: 2P -50.169386514 Ry :3S 001: 3S -6.055503415 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.990 0.000 0.000 -1422.990 :1S 002: 1S -918.028482787 Ry :2S 002: 2S -117.294154667 Ry :2PP002: 2P* -105.141752807 Ry :2P 002: 2P -102.072370904 Ry :3S 002: 3S -14.906888123 Ry :3PP002: 3P* -10.751585793 Ry :3P 002: 3P -10.320024869 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799287 0.000000 14883.075950 14888.875237 :RTO002: 2 54.280310 0.000000 39112.309492 39166.589801 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136406 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0487858 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430423 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6165428 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486176 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431110 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001392 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000645 :DIS : CHARGE DISTANCE ( 0.0001392 for atom 1 spin 1) 0.0001018 :BIG check (qbig,qrms,qtot) 0.464D-04 0.767D-04 0.102D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.139D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.986D-03 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.303D+01 :INFO : Block 2 0.644D+00 :INFO : Block 3 0.144D+01 :INFO : Dynamic rescale 0.476D+01 :INFO : Number of Memory Steps 8 Skipping 411 :INFO : Reduction 0.7931 Expected 0.0976 Next 0.0739 All 0.8908 :INFO : Bounds 0.200D+00 0.200D+00 0.135D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.761 RED 0.793 PRED 0.098 NEXT 0.074 :INFO : DMIXM and Projections 0.200D+00 0.739D-01 :DIRP : |BROYD|= 0.326D-04 |PRATT|= 0.669D-04 ANGLE= 50.4 DEGREES :DIRB : |BROYD|= 0.110D-03 |PRATT|= 0.381D-03 ANGLE= 55.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6165321 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486214 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431126 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.630002 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.938 0.000 0.000 366.938 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.938 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.938000000 partial forces ------- FeSe.scf0 -------- --------- :ITE435:435. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31470E+00 :EFG001: EFG = 0.46691 *10**21 V / m**2 V20 TOT/SRF= 0.40436 -0.05016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23346 0.00000 0.00000 -0.23346 0.00000 0.00000 0.00000 -0.23346 0.00000 0.00000 -0.23346 0.00000 0.00000 0.00000 0.46691 0.00000 0.00000 0.46691 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.45457 *10**21 V / m**2 V20 TOT/SRF= -3.85777 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22729 0.00000 0.00000 2.22729 0.00000 0.00000 0.00000 2.22729 0.00000 0.00000 2.22729 0.00000 0.00000 0.00000 -4.45457 0.00000 0.00000 -4.45457 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.818 0.000 0.000 1789.818 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491934E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491934E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458796E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458796E-03 :DEN : DENSITY INTEGRALS = -6223.874238 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65652 0.65093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42484 -0.65652 -0.76832 v5,v5c,v5x 0.17178 0.65093 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75321 -0.67782 v5,v5c,v5x 0.07539 0.75321 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692392 -3.5692392 -3.5607634 -3.5607634 -3.5573418 :EIG00006: -3.5554604 -3.1244481 -3.1243876 -3.1239389 -3.1239180 :EIG00011: -3.1234346 -3.1234346 -3.1233871 -3.1233871 -3.1226968 :EIG00016: -3.1226535 -0.6613472 -0.5701497 -0.0390167 0.0791398 :EIG00021: 0.0955589 0.0955589 0.1524820 0.1593259 0.1593259 :EIG00026: 0.2854823 0.2879375 0.3306300 0.3456585 0.3456585 :EIG00031: 0.3796819 0.4271879 0.5278740 0.5278740 0.5880444 :EIG00036: 0.7364554 0.7983794 0.8923403 0.8923403 0.9150113 :EIG00041: 1.2863622 1.3448325 1.3572729 1.3694950 1.3755304 :EIG00046: 1.3796574 1.3796574 1.4297678 1.4671797 1.4671797 :EIG00051: 1.5864244 1.5864244 1.6774080 1.7094531 1.8899886 :EIG00056: 1.9658037 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082704 0.146921 2.00000000 :BAN00023: 23 0.101167 0.159767 2.00000000 :BAN00024: 24 0.121948 0.179553 2.00000000 :BAN00025: 25 0.157519 0.241885 2.00000000 :BAN00026: 26 0.203043 0.289323 2.00000000 :BAN00027: 27 0.223925 0.301018 2.00000000 :BAN00028: 28 0.226131 0.330630 1.99925754 :BAN00029: 29 0.270120 0.359506 1.92621957 :BAN00030: 30 0.270120 0.359506 1.85889236 :BAN00031: 31 0.307510 0.454444 0.11884363 :BAN00032: 32 0.307775 0.455650 0.09678691 :BAN00033: 33 0.394011 0.527874 0.00000000 :BAN00034: 34 0.394011 0.527874 0.00000000 :BAN00035: 35 0.588044 0.851780 0.00000000 :BAN00036: 36 0.695225 0.862270 0.00000000 :BAN00037: 37 0.771472 0.970868 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83039 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049703 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1838 0.0345 2.1280 4.3100 0.0000 1.3837 1.2366 1.2386 2.3249 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0516 0.3906 0.1033 6.1277 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.556669 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643446 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7295 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: 0.1027 0.0781 2.1690 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.483805 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.165321204 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.536788171 = 26.1892437317 sum_i Sigma_oo(i)*n(i)/2= 81.9500346564 *n/2= 82.0021311687 :EORB -0.656393371336 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460145962 Ry :2S 001: 2S -59.384653188 Ry :2PP001: 2P* -51.086800411 Ry :2P 001: 2P -50.169383586 Ry :3S 001: 3S -6.055500021 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.927 0.000 0.000 -1422.927 :1S 002: 1S -918.028481769 Ry :2S 002: 2S -117.294153347 Ry :2PP002: 2P* -105.141751526 Ry :2P 002: 2P -102.072369618 Ry :3S 002: 3S -14.906886901 Ry :3PP002: 3P* -10.751584584 Ry :3P 002: 3P -10.320023668 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799273 0.000000 14883.075883 14888.875156 :RTO002: 2 54.280274 0.000000 39112.309436 39166.589709 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136588 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0487699 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430492 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6165321 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486214 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431126 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001259 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000590 :DIS : CHARGE DISTANCE ( 0.0001259 for atom 1 spin 1) 0.0000925 :BIG check (qbig,qrms,qtot) 0.420D-04 0.695D-04 0.925D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77569 DISTAN 0.122D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.888D-03 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.309D+01 :INFO : Block 2 0.647D+00 :INFO : Block 3 0.140D+01 :INFO : Dynamic rescale 0.483D+01 :INFO : Number of Memory Steps 8 Skipping 412 :INFO : Reduction 0.8897 Expected 0.0739 Next 0.0462 All 0.8992 :INFO : Bounds 0.222D+00 0.200D+00 0.217D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.830 RED 0.890 PRED 0.074 NEXT 0.046 :INFO : DMIXM and Projections 0.200D+00 0.462D-01 :DIRP : |BROYD|= 0.482D-04 |PRATT|= 0.597D-04 ANGLE= 53.2 DEGREES :DIRB : |BROYD|= 0.160D-03 |PRATT|= 0.343D-03 ANGLE= 53.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6165194 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486259 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431144 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.629998 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.891 0.000 0.000 366.891 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.891 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.891000000 partial forces ------- FeSe.scf0 -------- --------- :ITE436:436. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31470E+00 :EFG001: EFG = 0.46751 *10**21 V / m**2 V20 TOT/SRF= 0.40487 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23375 0.00000 0.00000 -0.23375 0.00000 0.00000 0.00000 -0.23375 0.00000 0.00000 -0.23375 0.00000 0.00000 0.00000 0.46751 0.00000 0.00000 0.46751 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.45484 *10**21 V / m**2 V20 TOT/SRF= -3.85800 0.00933 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22742 0.00000 0.00000 2.22742 0.00000 0.00000 0.00000 2.22742 0.00000 0.00000 2.22742 0.00000 0.00000 0.00000 -4.45484 0.00000 0.00000 -4.45484 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.717 0.000 0.000 1789.717 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491710E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491710E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458836E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458836E-03 :DEN : DENSITY INTEGRALS = -6223.874510 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65651 0.65092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42483 -0.65651 -0.76832 v5,v5c,v5x 0.17178 0.65092 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75321 -0.67782 v5,v5c,v5x 0.07539 0.75321 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692332 -3.5692332 -3.5607573 -3.5607573 -3.5573408 :EIG00006: -3.5554594 -3.1244472 -3.1243866 -3.1239379 -3.1239170 :EIG00011: -3.1234335 -3.1234335 -3.1233859 -3.1233859 -3.1226956 :EIG00016: -3.1226523 -0.6613463 -0.5701488 -0.0390155 0.0791438 :EIG00021: 0.0955607 0.0955607 0.1524877 0.1593271 0.1593271 :EIG00026: 0.2854838 0.2879386 0.3306366 0.3456607 0.3456607 :EIG00031: 0.3796881 0.4271885 0.5278751 0.5278751 0.5880457 :EIG00036: 0.7364586 0.7983794 0.8923416 0.8923416 0.9150104 :EIG00041: 1.2863621 1.3448320 1.3572731 1.3694949 1.3755308 :EIG00046: 1.3796591 1.3796591 1.4297678 1.4671794 1.4671794 :EIG00051: 1.5864244 1.5864244 1.6774107 1.7094539 1.8899912 :EIG00056: 1.9658049 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082706 0.146922 2.00000000 :BAN00023: 23 0.101170 0.159773 2.00000000 :BAN00024: 24 0.121950 0.179555 2.00000000 :BAN00025: 25 0.157520 0.241890 2.00000000 :BAN00026: 26 0.203046 0.289325 2.00000000 :BAN00027: 27 0.223929 0.301019 2.00000000 :BAN00028: 28 0.226133 0.330637 1.99924107 :BAN00029: 29 0.270123 0.359508 1.92622590 :BAN00030: 30 0.270123 0.359508 1.85889501 :BAN00031: 31 0.307512 0.454446 0.11884881 :BAN00032: 32 0.307778 0.455652 0.09678921 :BAN00033: 33 0.394015 0.527875 0.00000000 :BAN00034: 34 0.394015 0.527875 0.00000000 :BAN00035: 35 0.588046 0.851781 0.00000000 :BAN00036: 36 0.695227 0.862271 0.00000000 :BAN00037: 37 0.771473 0.970869 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83039 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049683 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1837 0.0345 2.1280 4.3100 0.0000 1.3837 1.2366 1.2386 2.3249 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0516 0.3906 0.1033 6.1276 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.555236 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643455 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7295 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: 0.1027 0.0781 2.1690 0.0996 0.0618 0.2133 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.483886 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.165183644 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.536788171 = 26.1892437317 sum_i Sigma_oo(i)*n(i)/2= 81.9500346564 *n/2= 82.0021311687 :EORB -0.656393371336 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460141747 Ry :2S 001: 2S -59.384648759 Ry :2PP001: 2P* -51.086796002 Ry :2P 001: 2P -50.169379175 Ry :3S 001: 3S -6.055495625 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.868 0.000 0.000 -1422.868 :1S 002: 1S -918.028481357 Ry :2S 002: 2S -117.294152455 Ry :2PP002: 2P* -105.141750706 Ry :2P 002: 2P -102.072368788 Ry :3S 002: 3S -14.906885766 Ry :3PP002: 3P* -10.751583462 Ry :3P 002: 3P -10.320022550 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799257 0.000000 14883.075799 14888.875055 :RTO002: 2 54.280235 0.000000 39112.309381 39166.589615 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136814 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0487500 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430577 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6165194 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486259 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431144 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001084 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000521 :DIS : CHARGE DISTANCE ( 0.0001084 for atom 1 spin 1) 0.0000803 :BIG check (qbig,qrms,qtot) 0.361D-04 0.601D-04 0.803D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77570 DISTAN 0.101D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.749D-03 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.320D+01 :INFO : Block 2 0.643D+00 :INFO : Block 3 0.143D+01 :INFO : Dynamic rescale 0.503D+01 :INFO : Number of Memory Steps 8 Skipping 413 :INFO : Reduction 0.8350 Expected 0.0462 Next 0.2031 All 0.8428 :INFO : Bounds 0.237D+00 0.200D+00 0.492D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 5.031 RED 0.835 PRED 0.046 NEXT 0.203 :INFO : DMIXM and Projections 0.200D+00 0.203D+00 :DIRP : |BROYD|= 0.197D-03 |PRATT|= 0.514D-04 ANGLE= 55.8 DEGREES :DIRB : |BROYD|= 0.715D-03 |PRATT|= 0.289D-03 ANGLE= 50.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6164575 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486499 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431214 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.629995 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.849 0.000 0.000 366.849 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.849 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.849000000 partial forces ------- FeSe.scf0 -------- --------- :ITE437:437. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31471E+00 :EFG001: EFG = 0.46939 *10**21 V / m**2 V20 TOT/SRF= 0.40651 -0.05012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23470 0.00000 0.00000 -0.23470 0.00000 0.00000 0.00000 -0.23470 0.00000 0.00000 -0.23470 0.00000 0.00000 0.00000 0.46939 0.00000 0.00000 0.46939 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.45620 *10**21 V / m**2 V20 TOT/SRF= -3.85918 0.00931 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22810 0.00000 0.00000 2.22810 0.00000 0.00000 0.00000 2.22810 0.00000 0.00000 2.22810 0.00000 0.00000 0.00000 -4.45620 0.00000 0.00000 -4.45620 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.497 0.000 0.000 1789.497 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491076E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491076E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459048E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459048E-03 :DEN : DENSITY INTEGRALS = -6223.875656 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65648 0.65092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42481 -0.65648 -0.76833 v5,v5c,v5x 0.17177 0.65092 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75321 -0.67782 v5,v5c,v5x 0.07539 0.75321 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692039 -3.5692039 -3.5607279 -3.5607279 -3.5573294 :EIG00006: -3.5554480 -3.1244464 -3.1243859 -3.1239371 -3.1239162 :EIG00011: -3.1234320 -3.1234320 -3.1233845 -3.1233845 -3.1226939 :EIG00016: -3.1226506 -0.6613440 -0.5701468 -0.0390104 0.0791608 :EIG00021: 0.0955698 0.0955698 0.1525131 0.1593321 0.1593321 :EIG00026: 0.2854948 0.2879479 0.3306667 0.3456737 0.3456737 :EIG00031: 0.3797174 0.4271921 0.5278817 0.5278817 0.5880494 :EIG00036: 0.7364721 0.7983812 0.8923467 0.8923467 0.9150074 :EIG00041: 1.2863634 1.3448310 1.3572733 1.3694949 1.3755328 :EIG00046: 1.3796649 1.3796649 1.4297663 1.4671785 1.4671785 :EIG00051: 1.5864252 1.5864252 1.6774205 1.7094572 1.8900000 :EIG00056: 1.9658111 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082713 0.146929 2.00000000 :BAN00023: 23 0.101184 0.159797 2.00000000 :BAN00024: 24 0.121961 0.179561 2.00000000 :BAN00025: 25 0.157525 0.241912 2.00000000 :BAN00026: 26 0.203062 0.289336 2.00000000 :BAN00027: 27 0.223948 0.301027 2.00000000 :BAN00028: 28 0.226147 0.330667 1.99917483 :BAN00029: 29 0.270140 0.359520 1.92625456 :BAN00030: 30 0.270140 0.359520 1.85890731 :BAN00031: 31 0.307529 0.454457 0.11887358 :BAN00032: 32 0.307795 0.455662 0.09680311 :BAN00033: 33 0.394033 0.527882 0.00000000 :BAN00034: 34 0.394033 0.527882 0.00000000 :BAN00035: 35 0.588049 0.851784 0.00000000 :BAN00036: 36 0.695233 0.862274 0.00000000 :BAN00037: 37 0.771477 0.970876 0.00000000 Energy to separate low and high energystates: -0.08901 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83041 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049579 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3837 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3837 1.2365 1.2385 2.3249 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6168 0.0065 -0.7526 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: 0.3216 0.0516 0.3906 0.1033 6.1275 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.550177 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643502 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7295 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: 0.1027 0.0781 2.1690 0.0996 0.0618 0.2133 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.484323 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.164577439 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.536788171 = 26.1892437317 sum_i Sigma_oo(i)*n(i)/2= 81.9500346564 *n/2= 82.0021311687 :EORB -0.656393371336 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460118897 Ry :2S 001: 2S -59.384623021 Ry :2PP001: 2P* -51.086770553 Ry :2P 001: 2P -50.169353703 Ry :3S 001: 3S -6.055471641 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.733 0.000 0.000 -1422.733 :1S 002: 1S -918.028485575 Ry :2S 002: 2S -117.294154471 Ry :2PP002: 2P* -105.141753106 Ry :2P 002: 2P -102.072371136 Ry :3S 002: 3S -14.906884473 Ry :3PP002: 3P* -10.751582204 Ry :3P 002: 3P -10.320021254 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799202 0.000000 14883.075434 14888.874636 :RTO002: 2 54.280130 0.000000 39112.309227 39166.589357 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6137968 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486453 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431048 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6164575 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486499 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431214 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000064 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000147 :DIS : CHARGE DISTANCE ( 0.0000147 for atom 2 spin 1) 0.0000105 :BIG check (qbig,qrms,qtot) 0.489D-05 0.801D-05 0.105D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77574 DISTAN 0.517D-04 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.809D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.277D+01 :INFO : Block 2 0.668D+00 :INFO : Block 3 0.126D+01 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 414 :INFO : Reduction 0.3699 Expected 0.2031 Next 0.8973 All 0.1320 :INFO : Bounds 0.400D+00 0.200D+00 0.111D+00 0.111D+00 :DIRM : MEMORY 8/8 RESCALE 4.274 RED 0.370 PRED 0.203 NEXT 0.897 :INFO : DMIXM and Projections 0.111D+00 0.897D+00 :DIRP : |BROYD|= 0.342D-04 |PRATT|= 0.125D-04 ANGLE= 25.4 DEGREES :DIRB : |BROYD|= 0.564D-04 |PRATT|= 0.212D-04 ANGLE= 33.8 DEGREES MSEC1 MIXING SCHEME WITH 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6164706 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486473 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431174 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.629971 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.764 0.000 0.000 366.764 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.764 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.764000000 partial forces ------- FeSe.scf0 -------- --------- :ITE438:438. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31471E+00 :EFG001: EFG = 0.46976 *10**21 V / m**2 V20 TOT/SRF= 0.40682 -0.05012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23488 0.00000 0.00000 -0.23488 0.00000 0.00000 0.00000 -0.23488 0.00000 0.00000 -0.23488 0.00000 0.00000 0.00000 0.46976 0.00000 0.00000 0.46976 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.45556 *10**21 V / m**2 V20 TOT/SRF= -3.85863 0.00931 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22778 0.00000 0.00000 2.22778 0.00000 0.00000 0.00000 2.22778 0.00000 0.00000 2.22778 0.00000 0.00000 0.00000 -4.45556 0.00000 0.00000 -4.45556 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.583 0.000 0.000 1789.583 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491360E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491360E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459043E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459043E-03 :DEN : DENSITY INTEGRALS = -6223.875428 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65648 0.65092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42481 -0.65648 -0.76833 v5,v5c,v5x 0.17177 0.65092 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75321 -0.67782 v5,v5c,v5x 0.07539 0.75321 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692046 -3.5692046 -3.5607285 -3.5607285 -3.5573302 :EIG00006: -3.5554487 -3.1244493 -3.1243887 -3.1239400 -3.1239191 :EIG00011: -3.1234350 -3.1234350 -3.1233875 -3.1233875 -3.1226970 :EIG00016: -3.1226537 -0.6613453 -0.5701482 -0.0390107 0.0791603 :EIG00021: 0.0955689 0.0955689 0.1525126 0.1593311 0.1593311 :EIG00026: 0.2854941 0.2879473 0.3306661 0.3456732 0.3456732 :EIG00031: 0.3797168 0.4271917 0.5278808 0.5278808 0.5880486 :EIG00036: 0.7364712 0.7983811 0.8923467 0.8923467 0.9150072 :EIG00041: 1.2863634 1.3448313 1.3572729 1.3694947 1.3755331 :EIG00046: 1.3796646 1.3796646 1.4297659 1.4671783 1.4671783 :EIG00051: 1.5864249 1.5864249 1.6774190 1.7094568 1.8899985 :EIG00056: 1.9658113 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082713 0.146928 2.00000000 :BAN00023: 23 0.101184 0.159797 2.00000000 :BAN00024: 24 0.121960 0.179560 2.00000000 :BAN00025: 25 0.157524 0.241912 2.00000000 :BAN00026: 26 0.203061 0.289335 2.00000000 :BAN00027: 27 0.223947 0.301026 2.00000000 :BAN00028: 28 0.226146 0.330666 1.99917250 :BAN00029: 29 0.270139 0.359520 1.92625244 :BAN00030: 30 0.270139 0.359520 1.85890363 :BAN00031: 31 0.307528 0.454456 0.11887057 :BAN00032: 32 0.307794 0.455661 0.09680086 :BAN00033: 33 0.394033 0.527881 0.00000000 :BAN00034: 34 0.394033 0.527881 0.00000000 :BAN00035: 35 0.588049 0.851784 0.00000000 :BAN00036: 36 0.695233 0.862274 0.00000000 :BAN00037: 37 0.771477 0.970875 0.00000000 Energy to separate low and high energystates: -0.08901 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83041 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048984 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1830 0.0345 2.1280 4.3100 0.0000 1.3832 1.2367 1.2382 2.3249 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0518 0.3907 0.1034 6.1269 0.2526 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.561885 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643938 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184010.0436 0.0108 0.7444 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7295 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: 0.1027 0.0781 2.1695 0.0996 0.0618 0.2135 0.0105 0.2526 :VZZ002: EFG INSIDE SPHERE 2 = -4.477557 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.163403739 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5245280708 = 26.1883123155 sum_i Sigma_oo(i)*n(i)/2= 81.9437089746 *n/2= 81.9818693961 :EORB -0.655217147084 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460121165 Ry :2S 001: 2S -59.384624110 Ry :2PP001: 2P* -51.086771792 Ry :2P 001: 2P -50.169354928 Ry :3S 001: 3S -6.055472324 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.786 0.000 0.000 -1422.786 :1S 002: 1S -918.028488489 Ry :2S 002: 2S -117.294157630 Ry :2PP002: 2P* -105.141756232 Ry :2P 002: 2P -102.072374267 Ry :3S 002: 3S -14.906887490 Ry :3PP002: 3P* -10.751585204 Ry :3P 002: 3P -10.320024243 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799856 0.000000 14883.075577 14888.875432 :RTO002: 2 54.279782 0.000000 39112.309325 39166.589107 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141138 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480505 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6435410 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6164706 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486473 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431174 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004248 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003846 :DIS : CHARGE DISTANCE ( 0.0004248 for atom 1 spin 1) 0.0004047 :BIG check (qbig,qrms,qtot) 0.142D-03 0.286D-03 0.405D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77575 DISTAN 0.681D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.238D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.269D+01 :INFO : Block 2 0.687D+00 :INFO : Block 3 0.116D+01 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 415 :INFO : Reduction 22.7669 Expected 0.8973 Next 0.0320 All 25.2715 :INFO : Bounds 0.557D-01 0.200D+00 0.313D+01 0.557D-01 :DIRM : MEMORY 8/8 RESCALE 4.087 RED 22.767 PRED 0.897 NEXT 0.032 :INFO : DMIXM and Projections 0.557D-01 0.320D-01 :DIRP : |BROYD|= 0.281D-04 |PRATT|= 0.783D-04 ANGLE= 58.1 DEGREES :DIRB : |BROYD|= 0.556D-04 |PRATT|= 0.264D-03 ANGLE= 54.6 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6164694 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486440 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431213 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627534 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.797 0.000 0.000 366.797 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.797 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.797000000 partial forces ------- FeSe.scf0 -------- --------- :ITE439:439. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31471E+00 :EFG001: EFG = 0.47057 *10**21 V / m**2 V20 TOT/SRF= 0.40752 -0.05012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23528 0.00000 0.00000 -0.23528 0.00000 0.00000 0.00000 -0.23528 0.00000 0.00000 -0.23528 0.00000 0.00000 0.00000 0.47057 0.00000 0.00000 0.47057 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.45514 *10**21 V / m**2 V20 TOT/SRF= -3.85826 0.00932 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22757 0.00000 0.00000 2.22757 0.00000 0.00000 0.00000 2.22757 0.00000 0.00000 2.22757 0.00000 0.00000 0.00000 -4.45514 0.00000 0.00000 -4.45514 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.513 0.000 0.000 1789.513 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491511E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491511E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459050E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459050E-03 :DEN : DENSITY INTEGRALS = -6223.875592 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65648 0.65092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42481 -0.65648 -0.76833 v5,v5c,v5x 0.17177 0.65092 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75321 -0.67782 v5,v5c,v5x 0.07539 0.75321 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692055 -3.5692055 -3.5607295 -3.5607295 -3.5573311 :EIG00006: -3.5554496 -3.1244461 -3.1243855 -3.1239368 -3.1239159 :EIG00011: -3.1234319 -3.1234319 -3.1233844 -3.1233844 -3.1226939 :EIG00016: -3.1226506 -0.6613439 -0.5701466 -0.0390103 0.0791602 :EIG00021: 0.0955691 0.0955691 0.1525120 0.1593319 0.1593319 :EIG00026: 0.2854935 0.2879468 0.3306653 0.3456728 0.3456728 :EIG00031: 0.3797160 0.4271920 0.5278812 0.5278812 0.5880491 :EIG00036: 0.7364712 0.7983813 0.8923470 0.8923470 0.9150079 :EIG00041: 1.2863636 1.3448315 1.3572738 1.3694954 1.3755329 :EIG00046: 1.3796649 1.3796649 1.4297670 1.4671788 1.4671788 :EIG00051: 1.5864253 1.5864253 1.6774177 1.7094571 1.8899981 :EIG00056: 1.9658114 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082713 0.146929 2.00000000 :BAN00023: 23 0.101184 0.159796 2.00000000 :BAN00024: 24 0.121960 0.179561 2.00000000 :BAN00025: 25 0.157525 0.241911 2.00000000 :BAN00026: 26 0.203061 0.289335 2.00000000 :BAN00027: 27 0.223947 0.301026 2.00000000 :BAN00028: 28 0.226146 0.330665 1.99917443 :BAN00029: 29 0.270139 0.359520 1.92625167 :BAN00030: 30 0.270139 0.359520 1.85890413 :BAN00031: 31 0.307528 0.454456 0.11886973 :BAN00032: 32 0.307793 0.455662 0.09680004 :BAN00033: 33 0.394032 0.527881 0.00000000 :BAN00034: 34 0.394032 0.527881 0.00000000 :BAN00035: 35 0.588049 0.851784 0.00000000 :BAN00036: 36 0.695232 0.862274 0.00000000 :BAN00037: 37 0.771477 0.970876 0.00000000 Energy to separate low and high energystates: -0.08901 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83041 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048993 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1830 0.0345 2.1280 4.3100 0.0000 1.3832 1.2367 1.2382 2.3249 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0518 0.3907 0.1034 6.1269 0.2526 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.561904 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643931 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184010.0436 0.0108 0.7444 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7295 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: 0.1027 0.0781 2.1695 0.0996 0.0618 0.2135 0.0105 0.2526 :VZZ002: EFG INSIDE SPHERE 2 = -4.477573 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.163346484 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5245280708 = 26.1883123155 sum_i Sigma_oo(i)*n(i)/2= 81.9437089746 *n/2= 81.9818693961 :EORB -0.655217147084 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460120542 Ry :2S 001: 2S -59.384624594 Ry :2PP001: 2P* -51.086772140 Ry :2P 001: 2P -50.169355288 Ry :3S 001: 3S -6.055473305 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.743 0.000 0.000 -1422.743 :1S 002: 1S -918.028485718 Ry :2S 002: 2S -117.294154510 Ry :2PP002: 2P* -105.141753165 Ry :2P 002: 2P -102.072371192 Ry :3S 002: 3S -14.906884262 Ry :3PP002: 3P* -10.751581991 Ry :3P 002: 3P -10.320021036 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799863 0.000000 14883.075678 14888.875541 :RTO002: 2 54.279733 0.000000 39112.309393 39166.589127 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141099 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480593 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6435342 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6164694 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486440 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431213 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004173 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003756 :DIS : CHARGE DISTANCE ( 0.0004173 for atom 1 spin 1) 0.0003964 :BIG check (qbig,qrms,qtot) 0.139D-03 0.281D-03 0.396D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77576 DISTAN 0.667D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.232D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.264D+01 :INFO : Block 2 0.704D+00 :INFO : Block 3 0.109D+01 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 416 :INFO : Reduction 0.9790 Expected 0.0320 Next 0.0297 All 0.9786 :INFO : Bounds 0.569D-01 0.200D+00 0.337D+01 0.569D-01 :DIRM : MEMORY 8/8 RESCALE 3.953 RED 0.979 PRED 0.032 NEXT 0.030 :INFO : DMIXM and Projections 0.569D-01 0.297D-01 :DIRP : |BROYD|= 0.207D-04 |PRATT|= 0.758D-04 ANGLE= 132.9 DEGREES :DIRB : |BROYD|= 0.454D-04 |PRATT|= 0.263D-03 ANGLE= 135.8 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6164751 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486456 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431168 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627537 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.770 0.000 0.000 366.770 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.770 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.770000000 partial forces ------- FeSe.scf0 -------- --------- :ITE440:440. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31471E+00 :EFG001: EFG = 0.47005 *10**21 V / m**2 V20 TOT/SRF= 0.40707 -0.05012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23502 0.00000 0.00000 -0.23502 0.00000 0.00000 0.00000 -0.23502 0.00000 0.00000 -0.23502 0.00000 0.00000 0.00000 0.47005 0.00000 0.00000 0.47005 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.45527 *10**21 V / m**2 V20 TOT/SRF= -3.85838 0.00932 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22763 0.00000 0.00000 2.22763 0.00000 0.00000 0.00000 2.22763 0.00000 0.00000 2.22763 0.00000 0.00000 0.00000 -4.45527 0.00000 0.00000 -4.45527 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.590 0.000 0.000 1789.590 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491533E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491533E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459030E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459030E-03 :DEN : DENSITY INTEGRALS = -6223.875369 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65648 0.65092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42481 -0.65648 -0.76833 v5,v5c,v5x 0.17177 0.65092 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75321 -0.67782 v5,v5c,v5x 0.07539 0.75321 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692054 -3.5692054 -3.5607294 -3.5607294 -3.5573305 :EIG00006: -3.5554491 -3.1244495 -3.1243889 -3.1239401 -3.1239193 :EIG00011: -3.1234353 -3.1234353 -3.1233878 -3.1233878 -3.1226973 :EIG00016: -3.1226540 -0.6613453 -0.5701483 -0.0390107 0.0791599 :EIG00021: 0.0955686 0.0955686 0.1525121 0.1593310 0.1593310 :EIG00026: 0.2854938 0.2879470 0.3306653 0.3456729 0.3456729 :EIG00031: 0.3797161 0.4271916 0.5278806 0.5278806 0.5880484 :EIG00036: 0.7364707 0.7983811 0.8923467 0.8923467 0.9150075 :EIG00041: 1.2863634 1.3448314 1.3572730 1.3694948 1.3755330 :EIG00046: 1.3796647 1.3796647 1.4297661 1.4671783 1.4671783 :EIG00051: 1.5864248 1.5864248 1.6774179 1.7094567 1.8899977 :EIG00056: 1.9658112 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082712 0.146928 2.00000000 :BAN00023: 23 0.101183 0.159796 2.00000000 :BAN00024: 24 0.121960 0.179560 2.00000000 :BAN00025: 25 0.157524 0.241911 2.00000000 :BAN00026: 26 0.203061 0.289335 2.00000000 :BAN00027: 27 0.223947 0.301026 2.00000000 :BAN00028: 28 0.226146 0.330665 1.99917462 :BAN00029: 29 0.270139 0.359520 1.92625169 :BAN00030: 30 0.270139 0.359520 1.85890311 :BAN00031: 31 0.307528 0.454456 0.11887003 :BAN00032: 32 0.307793 0.455661 0.09680054 :BAN00033: 33 0.394032 0.527881 0.00000000 :BAN00034: 34 0.394032 0.527881 0.00000000 :BAN00035: 35 0.588048 0.851784 0.00000000 :BAN00036: 36 0.695232 0.862274 0.00000000 :BAN00037: 37 0.771477 0.970875 0.00000000 Energy to separate low and high energystates: -0.08901 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83041 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048986 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1830 0.0345 2.1280 4.3100 0.0000 1.3832 1.2367 1.2382 2.3249 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0518 0.3907 0.1034 6.1269 0.2526 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.562030 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643938 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184010.0436 0.0108 0.7444 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7295 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: 0.1027 0.0781 2.1695 0.0996 0.0618 0.2135 0.0105 0.2526 :VZZ002: EFG INSIDE SPHERE 2 = -4.477576 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.163424377 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5245280708 = 26.1883123155 sum_i Sigma_oo(i)*n(i)/2= 81.9437089746 *n/2= 81.9818693961 :EORB -0.655217147084 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460122817 Ry :2S 001: 2S -59.384625427 Ry :2PP001: 2P* -51.086773161 Ry :2P 001: 2P -50.169356292 Ry :3S 001: 3S -6.055473059 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.791 0.000 0.000 -1422.791 :1S 002: 1S -918.028488642 Ry :2S 002: 2S -117.294157827 Ry :2PP002: 2P* -105.141756422 Ry :2P 002: 2P -102.072374457 Ry :3S 002: 3S -14.906887738 Ry :3PP002: 3P* -10.751585450 Ry :3P 002: 3P -10.320024488 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799854 0.000000 14883.075660 14888.875514 :RTO002: 2 54.279787 0.000000 39112.309376 39166.589163 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141101 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480530 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6435404 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6164751 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486456 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431168 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004225 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003844 :DIS : CHARGE DISTANCE ( 0.0004225 for atom 1 spin 1) 0.0004035 :BIG check (qbig,qrms,qtot) 0.141D-03 0.286D-03 0.403D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77575 DISTAN 0.680D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.237D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.259D+01 :INFO : Block 2 0.722D+00 :INFO : Block 3 0.104D+01 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 417 :INFO : Reduction 1.0195 Expected 0.0297 Next 0.0293 All 1.0188 :INFO : Bounds 0.559D-01 0.200D+00 0.342D+01 0.559D-01 :DIRM : MEMORY 8/8 RESCALE 3.837 RED 1.019 PRED 0.030 NEXT 0.029 :INFO : DMIXM and Projections 0.559D-01 0.293D-01 :DIRP : |BROYD|= 0.290D-05 |PRATT|= 0.737D-04 ANGLE= 59.0 DEGREES :DIRB : |BROYD|= 0.703D-05 |PRATT|= 0.262D-03 ANGLE= 59.9 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6164745 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486455 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431173 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627535 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.799 0.000 0.000 366.799 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.799 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.799000000 partial forces ------- FeSe.scf0 -------- --------- :ITE441:441. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31471E+00 :EFG001: EFG = 0.47003 *10**21 V / m**2 V20 TOT/SRF= 0.40706 -0.05012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23501 0.00000 0.00000 -0.23501 0.00000 0.00000 0.00000 -0.23501 0.00000 0.00000 -0.23501 0.00000 0.00000 0.00000 0.47003 0.00000 0.00000 0.47003 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.45529 *10**21 V / m**2 V20 TOT/SRF= -3.85839 0.00932 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22764 0.00000 0.00000 2.22764 0.00000 0.00000 0.00000 2.22764 0.00000 0.00000 2.22764 0.00000 0.00000 0.00000 -4.45529 0.00000 0.00000 -4.45529 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.591 0.000 0.000 1789.591 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491510E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491510E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459033E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459033E-03 :DEN : DENSITY INTEGRALS = -6223.875380 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65648 0.65092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42481 -0.65648 -0.76833 v5,v5c,v5x 0.17177 0.65092 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75321 -0.67782 v5,v5c,v5x 0.07539 0.75321 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692056 -3.5692056 -3.5607296 -3.5607296 -3.5573306 :EIG00006: -3.5554492 -3.1244492 -3.1243887 -3.1239399 -3.1239190 :EIG00011: -3.1234350 -3.1234350 -3.1233875 -3.1233875 -3.1226970 :EIG00016: -3.1226538 -0.6613452 -0.5701482 -0.0390107 0.0791598 :EIG00021: 0.0955686 0.0955686 0.1525118 0.1593310 0.1593310 :EIG00026: 0.2854937 0.2879470 0.3306651 0.3456728 0.3456728 :EIG00031: 0.3797159 0.4271916 0.5278806 0.5278806 0.5880484 :EIG00036: 0.7364706 0.7983811 0.8923467 0.8923467 0.9150075 :EIG00041: 1.2863635 1.3448314 1.3572730 1.3694949 1.3755330 :EIG00046: 1.3796645 1.3796645 1.4297661 1.4671784 1.4671784 :EIG00051: 1.5864249 1.5864249 1.6774180 1.7094567 1.8899978 :EIG00056: 1.9658112 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082712 0.146928 2.00000000 :BAN00023: 23 0.101183 0.159796 2.00000000 :BAN00024: 24 0.121960 0.179560 2.00000000 :BAN00025: 25 0.157524 0.241911 2.00000000 :BAN00026: 26 0.203061 0.289335 2.00000000 :BAN00027: 27 0.223947 0.301026 2.00000000 :BAN00028: 28 0.226146 0.330665 1.99917493 :BAN00029: 29 0.270139 0.359519 1.92625156 :BAN00030: 30 0.270139 0.359519 1.85890329 :BAN00031: 31 0.307528 0.454456 0.11886982 :BAN00032: 32 0.307793 0.455661 0.09680040 :BAN00033: 33 0.394032 0.527881 0.00000000 :BAN00034: 34 0.394032 0.527881 0.00000000 :BAN00035: 35 0.588048 0.851784 0.00000000 :BAN00036: 36 0.695232 0.862274 0.00000000 :BAN00037: 37 0.771477 0.970875 0.00000000 Energy to separate low and high energystates: -0.08901 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83041 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048988 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1830 0.0345 2.1280 4.3100 0.0000 1.3832 1.2367 1.2382 2.3249 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0518 0.3907 0.1034 6.1269 0.2526 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.562052 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643937 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184010.0436 0.0108 0.7444 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7295 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: 0.1027 0.0781 2.1695 0.0996 0.0618 0.2135 0.0105 0.2526 :VZZ002: EFG INSIDE SPHERE 2 = -4.477574 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.163422851 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5245280708 = 26.1883123155 sum_i Sigma_oo(i)*n(i)/2= 81.9437089746 *n/2= 81.9818693961 :EORB -0.655217147084 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460122497 Ry :2S 001: 2S -59.384625293 Ry :2PP001: 2P* -51.086773000 Ry :2P 001: 2P -50.169356134 Ry :3S 001: 3S -6.055473190 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.791 0.000 0.000 -1422.791 :1S 002: 1S -918.028488572 Ry :2S 002: 2S -117.294157712 Ry :2PP002: 2P* -105.141756316 Ry :2P 002: 2P -102.072374350 Ry :3S 002: 3S -14.906887502 Ry :3PP002: 3P* -10.751585215 Ry :3P 002: 3P -10.320024251 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799857 0.000000 14883.075650 14888.875507 :RTO002: 2 54.279784 0.000000 39112.309374 39166.589159 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141091 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480545 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6435394 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6164745 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486455 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431173 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004214 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003830 :DIS : CHARGE DISTANCE ( 0.0004214 for atom 1 spin 1) 0.0004022 :BIG check (qbig,qrms,qtot) 0.140D-03 0.285D-03 0.402D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77575 DISTAN 0.678D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.236D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.257D+01 :INFO : Block 2 0.736D+00 :INFO : Block 3 0.100D+01 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 418 :INFO : Reduction 0.9971 Expected 0.0293 Next 0.0284 All 0.9970 :INFO : Bounds 0.561D-01 0.200D+00 0.353D+01 0.561D-01 :DIRM : MEMORY 8/8 RESCALE 3.766 RED 0.997 PRED 0.029 NEXT 0.028 :INFO : DMIXM and Projections 0.561D-01 0.284D-01 :DIRP : |BROYD|= 0.308D-04 |PRATT|= 0.724D-04 ANGLE= 153.5 DEGREES :DIRB : |BROYD|= 0.989D-04 |PRATT|= 0.262D-03 ANGLE= 124.4 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6164784 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486497 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431111 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627535 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.800 0.000 0.000 366.800 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.800 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.800000000 partial forces ------- FeSe.scf0 -------- --------- :ITE442:442. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31471E+00 :EFG001: EFG = 0.46921 *10**21 V / m**2 V20 TOT/SRF= 0.40635 -0.05011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23461 0.00000 0.00000 -0.23461 0.00000 0.00000 0.00000 -0.23461 0.00000 0.00000 -0.23461 0.00000 0.00000 0.00000 0.46921 0.00000 0.00000 0.46921 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.45565 *10**21 V / m**2 V20 TOT/SRF= -3.85871 0.00931 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22783 0.00000 0.00000 2.22783 0.00000 0.00000 0.00000 2.22783 0.00000 0.00000 2.22783 0.00000 0.00000 0.00000 -4.45565 0.00000 0.00000 -4.45565 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.565 0.000 0.000 1789.565 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491462E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491462E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458985E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458985E-03 :DEN : DENSITY INTEGRALS = -6223.875269 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65648 0.65091 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42481 -0.65648 -0.76833 v5,v5c,v5x 0.17177 0.65091 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75321 -0.67782 v5,v5c,v5x 0.07539 0.75321 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692045 -3.5692045 -3.5607285 -3.5607285 -3.5573288 :EIG00006: -3.5554473 -3.1244520 -3.1243915 -3.1239427 -3.1239218 :EIG00011: -3.1234377 -3.1234377 -3.1233902 -3.1233902 -3.1226997 :EIG00016: -3.1226564 -0.6613465 -0.5701499 -0.0390108 0.0791605 :EIG00021: 0.0955691 0.0955691 0.1525136 0.1593306 0.1593306 :EIG00026: 0.2854952 0.2879479 0.3306663 0.3456739 0.3456739 :EIG00031: 0.3797173 0.4271905 0.5278800 0.5278800 0.5880483 :EIG00036: 0.7364710 0.7983812 0.8923468 0.8923468 0.9150071 :EIG00041: 1.2863625 1.3448308 1.3572720 1.3694939 1.3755330 :EIG00046: 1.3796656 1.3796656 1.4297656 1.4671772 1.4671772 :EIG00051: 1.5864238 1.5864238 1.6774186 1.7094568 1.8899978 :EIG00056: 1.9658111 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082713 0.146927 2.00000000 :BAN00023: 23 0.101184 0.159798 2.00000000 :BAN00024: 24 0.121960 0.179560 2.00000000 :BAN00025: 25 0.157523 0.241913 2.00000000 :BAN00026: 26 0.203062 0.289336 2.00000000 :BAN00027: 27 0.223948 0.301026 2.00000000 :BAN00028: 28 0.226148 0.330666 1.99917568 :BAN00029: 29 0.270140 0.359521 1.92625319 :BAN00030: 30 0.270140 0.359521 1.85890223 :BAN00031: 31 0.307529 0.454456 0.11887333 :BAN00032: 32 0.307795 0.455661 0.09680327 :BAN00033: 33 0.394033 0.527880 0.00000000 :BAN00034: 34 0.394033 0.527880 0.00000000 :BAN00035: 35 0.588048 0.851784 0.00000000 :BAN00036: 36 0.695232 0.862274 0.00000000 :BAN00037: 37 0.771477 0.970875 0.00000000 Energy to separate low and high energystates: -0.08901 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83041 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048972 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1830 0.0345 2.1280 4.3100 0.0000 1.3832 1.2367 1.2382 2.3249 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0518 0.3907 0.1034 6.1269 0.2526 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.562312 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643949 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184010.0436 0.0108 0.7444 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6871 9.9819 -3.1236 0.0002 -2.7295 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: 0.1027 0.0781 2.1695 0.0996 0.0618 0.2135 0.0105 0.2526 :VZZ002: EFG INSIDE SPHERE 2 = -4.477662 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.163452429 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5245280708 = 26.1883123155 sum_i Sigma_oo(i)*n(i)/2= 81.9437089746 *n/2= 81.9818693961 :EORB -0.655217147084 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460125221 Ry :2S 001: 2S -59.384626694 Ry :2PP001: 2P* -51.086774605 Ry :2P 001: 2P -50.169357719 Ry :3S 001: 3S -6.055471952 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.785 0.000 0.000 -1422.785 :1S 002: 1S -918.028488151 Ry :2S 002: 2S -117.294158124 Ry :2PP002: 2P* -105.141756552 Ry :2P 002: 2P -102.072374610 Ry :3S 002: 3S -14.906890255 Ry :3PP002: 3P* -10.751587960 Ry :3P 002: 3P -10.320027035 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799829 0.000000 14883.075610 14888.875440 :RTO002: 2 54.279826 0.000000 39112.309276 39166.589102 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141167 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480383 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6435517 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6164784 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486497 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431111 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004364 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003998 :DIS : CHARGE DISTANCE ( 0.0004364 for atom 1 spin 1) 0.0004181 :BIG check (qbig,qrms,qtot) 0.145D-03 0.296D-03 0.418D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77575 DISTAN 0.707D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.245D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.254D+01 :INFO : Block 2 0.750D+00 :INFO : Block 3 0.968D+00 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 419 :INFO : Reduction 1.0394 Expected 0.0284 Next 0.0294 All 1.0371 :INFO : Bounds 0.541D-01 0.200D+00 0.341D+01 0.541D-01 :DIRM : MEMORY 8/8 RESCALE 3.691 RED 1.039 PRED 0.028 NEXT 0.029 :INFO : DMIXM and Projections 0.541D-01 0.294D-01 :DIRP : |BROYD|= 0.249D-04 |PRATT|= 0.713D-04 ANGLE= 43.3 DEGREES :DIRB : |BROYD|= 0.774D-04 |PRATT|= 0.261D-03 ANGLE= 60.0 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6164703 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486485 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431164 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627532 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.780 0.000 0.000 366.780 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.780 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.780000000 partial forces ------- FeSe.scf0 -------- --------- :ITE443:443. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31471E+00 :EFG001: EFG = 0.46950 *10**21 V / m**2 V20 TOT/SRF= 0.40660 -0.05012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23475 0.00000 0.00000 -0.23475 0.00000 0.00000 0.00000 -0.23475 0.00000 0.00000 -0.23475 0.00000 0.00000 0.00000 0.46950 0.00000 0.00000 0.46950 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.45578 *10**21 V / m**2 V20 TOT/SRF= -3.85882 0.00931 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22789 0.00000 0.00000 2.22789 0.00000 0.00000 0.00000 2.22789 0.00000 0.00000 2.22789 0.00000 0.00000 0.00000 -4.45578 0.00000 0.00000 -4.45578 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.584 0.000 0.000 1789.584 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491381E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491381E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459019E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459019E-03 :DEN : DENSITY INTEGRALS = -6223.875347 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65648 0.65092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42481 -0.65648 -0.76833 v5,v5c,v5x 0.17177 0.65092 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75321 -0.67782 v5,v5c,v5x 0.07539 0.75321 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692052 -3.5692052 -3.5607292 -3.5607292 -3.5573302 :EIG00006: -3.5554487 -3.1244499 -3.1243893 -3.1239405 -3.1239196 :EIG00011: -3.1234355 -3.1234355 -3.1233880 -3.1233880 -3.1226975 :EIG00016: -3.1226542 -0.6613456 -0.5701486 -0.0390108 0.0791600 :EIG00021: 0.0955687 0.0955687 0.1525123 0.1593309 0.1593309 :EIG00026: 0.2854941 0.2879472 0.3306655 0.3456730 0.3456730 :EIG00031: 0.3797163 0.4271914 0.5278805 0.5278805 0.5880485 :EIG00036: 0.7364708 0.7983810 0.8923466 0.8923466 0.9150072 :EIG00041: 1.2863632 1.3448311 1.3572726 1.3694944 1.3755329 :EIG00046: 1.3796647 1.3796647 1.4297658 1.4671780 1.4671780 :EIG00051: 1.5864246 1.5864246 1.6774189 1.7094567 1.8899983 :EIG00056: 1.9658110 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082712 0.146928 2.00000000 :BAN00023: 23 0.101183 0.159797 2.00000000 :BAN00024: 24 0.121960 0.179560 2.00000000 :BAN00025: 25 0.157524 0.241911 2.00000000 :BAN00026: 26 0.203061 0.289335 2.00000000 :BAN00027: 27 0.223947 0.301026 2.00000000 :BAN00028: 28 0.226146 0.330665 1.99917435 :BAN00029: 29 0.270139 0.359520 1.92625178 :BAN00030: 30 0.270139 0.359520 1.85890261 :BAN00031: 31 0.307528 0.454456 0.11887036 :BAN00032: 32 0.307794 0.455661 0.09680089 :BAN00033: 33 0.394033 0.527880 0.00000000 :BAN00034: 34 0.394033 0.527880 0.00000000 :BAN00035: 35 0.588048 0.851784 0.00000000 :BAN00036: 36 0.695232 0.862274 0.00000000 :BAN00037: 37 0.771477 0.970875 0.00000000 Energy to separate low and high energystates: -0.08901 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83041 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048983 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1830 0.0345 2.1280 4.3100 0.0000 1.3832 1.2367 1.2382 2.3249 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0518 0.3907 0.1034 6.1269 0.2526 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.562082 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643939 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184010.0436 0.0108 0.7444 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7295 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: 0.1027 0.0781 2.1695 0.0996 0.0618 0.2135 0.0105 0.2526 :VZZ002: EFG INSIDE SPHERE 2 = -4.477526 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.163425877 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5245280708 = 26.1883123155 sum_i Sigma_oo(i)*n(i)/2= 81.9437089746 *n/2= 81.9818693961 :EORB -0.655217147084 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460124297 Ry :2S 001: 2S -59.384626301 Ry :2PP001: 2P* -51.086774124 Ry :2P 001: 2P -50.169357247 Ry :3S 001: 3S -6.055472802 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.788 0.000 0.000 -1422.788 :1S 002: 1S -918.028488251 Ry :2S 002: 2S -117.294157670 Ry :2PP002: 2P* -105.141756222 Ry :2P 002: 2P -102.072374263 Ry :3S 002: 3S -14.906888038 Ry :3PP002: 3P* -10.751585749 Ry :3P 002: 3P -10.320024794 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799851 0.000000 14883.075556 14888.875407 :RTO002: 2 54.279790 0.000000 39112.309288 39166.589078 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141128 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480500 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6435421 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6164703 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486485 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431164 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004271 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003863 :DIS : CHARGE DISTANCE ( 0.0004271 for atom 1 spin 1) 0.0004067 :BIG check (qbig,qrms,qtot) 0.142D-03 0.288D-03 0.407D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77574 DISTAN 0.686D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.239D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.249D+01 :INFO : Block 2 0.766D+00 :INFO : Block 3 0.939D+00 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 420 :INFO : Reduction 0.9726 Expected 0.0294 Next 0.0262 All 0.9742 :INFO : Bounds 0.555D-01 0.200D+00 0.382D+01 0.555D-01 :DIRM : MEMORY 8/8 RESCALE 3.586 RED 0.973 PRED 0.029 NEXT 0.026 :INFO : DMIXM and Projections 0.555D-01 0.262D-01 :DIRP : |BROYD|= 0.226D-04 |PRATT|= 0.690D-04 ANGLE= 96.3 DEGREES :DIRB : |BROYD|= 0.595D-04 |PRATT|= 0.261D-03 ANGLE= 92.8 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6164822 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486453 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431136 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627534 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.796 0.000 0.000 366.796 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.796 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.796000000 partial forces ------- FeSe.scf0 -------- --------- :ITE444:444. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31471E+00 :EFG001: EFG = 0.46978 *10**21 V / m**2 V20 TOT/SRF= 0.40684 -0.05011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23489 0.00000 0.00000 -0.23489 0.00000 0.00000 0.00000 -0.23489 0.00000 0.00000 -0.23489 0.00000 0.00000 0.00000 0.46978 0.00000 0.00000 0.46978 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.45515 *10**21 V / m**2 V20 TOT/SRF= -3.85827 0.00932 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22757 0.00000 0.00000 2.22757 0.00000 0.00000 0.00000 2.22757 0.00000 0.00000 2.22757 0.00000 0.00000 0.00000 -4.45515 0.00000 0.00000 -4.45515 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.589 0.000 0.000 1789.589 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491545E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491545E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459011E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459011E-03 :DEN : DENSITY INTEGRALS = -6223.875280 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65648 0.65092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42481 -0.65648 -0.76833 v5,v5c,v5x 0.17177 0.65092 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75321 -0.67782 v5,v5c,v5x 0.07539 0.75321 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692062 -3.5692062 -3.5607302 -3.5607302 -3.5573307 :EIG00006: -3.5554492 -3.1244507 -3.1243902 -3.1239414 -3.1239205 :EIG00011: -3.1234366 -3.1234366 -3.1233890 -3.1233890 -3.1226986 :EIG00016: -3.1226553 -0.6613460 -0.5701492 -0.0390110 0.0791595 :EIG00021: 0.0955683 0.0955683 0.1525117 0.1593305 0.1593305 :EIG00026: 0.2854937 0.2879468 0.3306646 0.3456726 0.3456726 :EIG00031: 0.3797155 0.4271909 0.5278800 0.5278800 0.5880482 :EIG00036: 0.7364703 0.7983811 0.8923466 0.8923466 0.9150074 :EIG00041: 1.2863630 1.3448312 1.3572726 1.3694945 1.3755330 :EIG00046: 1.3796648 1.3796648 1.4297660 1.4671779 1.4671779 :EIG00051: 1.5864243 1.5864243 1.6774177 1.7094566 1.8899973 :EIG00056: 1.9658110 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082712 0.146927 2.00000000 :BAN00023: 23 0.101183 0.159796 2.00000000 :BAN00024: 24 0.121959 0.179560 2.00000000 :BAN00025: 25 0.157523 0.241911 2.00000000 :BAN00026: 26 0.203061 0.289335 2.00000000 :BAN00027: 27 0.223947 0.301025 2.00000000 :BAN00028: 28 0.226146 0.330665 1.99917635 :BAN00029: 29 0.270139 0.359519 1.92625106 :BAN00030: 30 0.270139 0.359519 1.85890197 :BAN00031: 31 0.307528 0.454455 0.11886997 :BAN00032: 32 0.307793 0.455661 0.09680064 :BAN00033: 33 0.394032 0.527880 0.00000000 :BAN00034: 34 0.394032 0.527880 0.00000000 :BAN00035: 35 0.588048 0.851784 0.00000000 :BAN00036: 36 0.695232 0.862274 0.00000000 :BAN00037: 37 0.771477 0.970875 0.00000000 Energy to separate low and high energystates: -0.08901 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83041 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048985 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1830 0.0345 2.1280 4.3100 0.0000 1.3832 1.2367 1.2382 2.3249 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0518 0.3907 0.1034 6.1269 0.2526 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.562234 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643941 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184010.0436 0.0108 0.7444 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7295 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: 0.1027 0.0781 2.1695 0.0996 0.0618 0.2135 0.0105 0.2526 :VZZ002: EFG INSIDE SPHERE 2 = -4.477610 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.163467768 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5245280708 = 26.1883123155 sum_i Sigma_oo(i)*n(i)/2= 81.9437089746 *n/2= 81.9818693961 :EORB -0.655217147084 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460124060 Ry :2S 001: 2S -59.384626546 Ry :2PP001: 2P* -51.086774306 Ry :2P 001: 2P -50.169357435 Ry :3S 001: 3S -6.055473669 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.795 0.000 0.000 -1422.795 :1S 002: 1S -918.028488296 Ry :2S 002: 2S -117.294157938 Ry :2PP002: 2P* -105.141756439 Ry :2P 002: 2P -102.072374487 Ry :3S 002: 3S -14.906889025 Ry :3PP002: 3P* -10.751586732 Ry :3P 002: 3P -10.320025789 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799846 0.000000 14883.075690 14888.875536 :RTO002: 2 54.279812 0.000000 39112.309361 39166.589173 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141069 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480516 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6435434 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6164822 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486453 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431136 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004241 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003899 :DIS : CHARGE DISTANCE ( 0.0004241 for atom 1 spin 1) 0.0004070 :BIG check (qbig,qrms,qtot) 0.141D-03 0.288D-03 0.407D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77575 DISTAN 0.690D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.238D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.244D+01 :INFO : Block 2 0.782D+00 :INFO : Block 3 0.914D+00 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 8 Skipping 421 :INFO : Reduction 1.0021 Expected 0.0262 Next 0.0257 All 0.9998 :INFO : Bounds 0.555D-01 0.200D+00 0.389D+01 0.555D-01 :DIRM : MEMORY 8/8 RESCALE 3.487 RED 1.002 PRED 0.026 NEXT 0.026 :INFO : DMIXM and Projections 0.555D-01 0.257D-01 :DIRP : |BROYD|= 0.603D-05 |PRATT|= 0.674D-04 ANGLE= 53.0 DEGREES :DIRB : |BROYD|= 0.245D-04 |PRATT|= 0.260D-03 ANGLE= 68.0 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6164819 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486448 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431143 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627535 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.794 0.000 0.000 366.794 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.794 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.794000000 partial forces ------- FeSe.scf0 -------- --------- :ITE445:445. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31471E+00 :EFG001: EFG = 0.46986 *10**21 V / m**2 V20 TOT/SRF= 0.40691 -0.05011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23493 0.00000 0.00000 -0.23493 0.00000 0.00000 0.00000 -0.23493 0.00000 0.00000 -0.23493 0.00000 0.00000 0.00000 0.46986 0.00000 0.00000 0.46986 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.45512 *10**21 V / m**2 V20 TOT/SRF= -3.85825 0.00932 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22756 0.00000 0.00000 2.22756 0.00000 0.00000 0.00000 2.22756 0.00000 0.00000 2.22756 0.00000 0.00000 0.00000 -4.45512 0.00000 0.00000 -4.45512 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.593 0.000 0.000 1789.593 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491509E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491509E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459022E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459022E-03 :DEN : DENSITY INTEGRALS = -6223.875292 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65648 0.65092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42481 -0.65648 -0.76833 v5,v5c,v5x 0.17177 0.65092 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75321 -0.67782 v5,v5c,v5x 0.07539 0.75321 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692062 -3.5692062 -3.5607302 -3.5607302 -3.5573312 :EIG00006: -3.5554498 -3.1244504 -3.1243899 -3.1239411 -3.1239202 :EIG00011: -3.1234363 -3.1234363 -3.1233887 -3.1233887 -3.1226983 :EIG00016: -3.1226550 -0.6613459 -0.5701490 -0.0390110 0.0791595 :EIG00021: 0.0955682 0.0955682 0.1525116 0.1593305 0.1593305 :EIG00026: 0.2854933 0.2879465 0.3306646 0.3456724 0.3456724 :EIG00031: 0.3797154 0.4271911 0.5278800 0.5278800 0.5880482 :EIG00036: 0.7364703 0.7983809 0.8923465 0.8923465 0.9150073 :EIG00041: 1.2863630 1.3448313 1.3572727 1.3694946 1.3755330 :EIG00046: 1.3796647 1.3796647 1.4297660 1.4671780 1.4671780 :EIG00051: 1.5864245 1.5864245 1.6774178 1.7094565 1.8899975 :EIG00056: 1.9658110 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082712 0.146927 2.00000000 :BAN00023: 23 0.101183 0.159796 2.00000000 :BAN00024: 24 0.121959 0.179560 2.00000000 :BAN00025: 25 0.157523 0.241911 2.00000000 :BAN00026: 26 0.203060 0.289334 2.00000000 :BAN00027: 27 0.223946 0.301025 2.00000000 :BAN00028: 28 0.226146 0.330665 1.99917547 :BAN00029: 29 0.270138 0.359519 1.92625136 :BAN00030: 30 0.270138 0.359519 1.85890284 :BAN00031: 31 0.307527 0.454455 0.11886991 :BAN00032: 32 0.307793 0.455661 0.09680042 :BAN00033: 33 0.394032 0.527880 0.00000000 :BAN00034: 34 0.394032 0.527880 0.00000000 :BAN00035: 35 0.588048 0.851783 0.00000000 :BAN00036: 36 0.695232 0.862274 0.00000000 :BAN00037: 37 0.771477 0.970875 0.00000000 Energy to separate low and high energystates: -0.08901 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83041 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048987 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1830 0.0345 2.1280 4.3100 0.0000 1.3832 1.2367 1.2382 2.3249 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0518 0.3907 0.1034 6.1269 0.2526 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.562083 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643939 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184010.0436 0.0108 0.7444 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7295 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: 0.1027 0.0781 2.1695 0.0996 0.0618 0.2135 0.0105 0.2526 :VZZ002: EFG INSIDE SPHERE 2 = -4.477568 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.163466772 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5245280708 = 26.1883123155 sum_i Sigma_oo(i)*n(i)/2= 81.9437089746 *n/2= 81.9818693961 :EORB -0.655217147084 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460123859 Ry :2S 001: 2S -59.384626395 Ry :2PP001: 2P* -51.086774143 Ry :2P 001: 2P -50.169357272 Ry :3S 001: 3S -6.055473866 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.796 0.000 0.000 -1422.796 :1S 002: 1S -918.028488125 Ry :2S 002: 2S -117.294157763 Ry :2PP002: 2P* -105.141756269 Ry :2P 002: 2P -102.072374316 Ry :3S 002: 3S -14.906888712 Ry :3PP002: 3P* -10.751586419 Ry :3P 002: 3P -10.320025473 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799851 0.000000 14883.075680 14888.875531 :RTO002: 2 54.279808 0.000000 39112.309356 39166.589164 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141058 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480537 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6435418 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6164819 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486448 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431143 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004221 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003879 :DIS : CHARGE DISTANCE ( 0.0004221 for atom 1 spin 1) 0.0004050 :BIG check (qbig,qrms,qtot) 0.141D-03 0.287D-03 0.405D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77575 DISTAN 0.686D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.237D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.239D+01 :INFO : Block 2 0.799D+00 :INFO : Block 3 0.892D+00 :INFO : Dynamic rescale 0.339D+01 :INFO : Number of Memory Steps 8 Skipping 422 :INFO : Reduction 0.9946 Expected 0.0257 Next 0.0240 All 0.9947 :INFO : Bounds 0.558D-01 0.200D+00 0.417D+01 0.558D-01 :DIRM : MEMORY 8/8 RESCALE 3.394 RED 0.995 PRED 0.026 NEXT 0.024 :INFO : DMIXM and Projections 0.558D-01 0.240D-01 :DIRP : |BROYD|= 0.206D-04 |PRATT|= 0.656D-04 ANGLE= 39.3 DEGREES :DIRB : |BROYD|= 0.717D-04 |PRATT|= 0.260D-03 ANGLE= 61.0 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6164822 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486420 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431169 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627535 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.797 0.000 0.000 366.797 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.797 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.797000000 partial forces ------- FeSe.scf0 -------- --------- :ITE446:446. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31471E+00 :EFG001: EFG = 0.47065 *10**21 V / m**2 V20 TOT/SRF= 0.40759 -0.05012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23532 0.00000 0.00000 -0.23532 0.00000 0.00000 0.00000 -0.23532 0.00000 0.00000 -0.23532 0.00000 0.00000 0.00000 0.47065 0.00000 0.00000 0.47065 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.45466 *10**21 V / m**2 V20 TOT/SRF= -3.85785 0.00932 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22733 0.00000 0.00000 2.22733 0.00000 0.00000 0.00000 2.22733 0.00000 0.00000 2.22733 0.00000 0.00000 0.00000 -4.45466 0.00000 0.00000 -4.45466 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.598 0.000 0.000 1789.598 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491623E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491623E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459054E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459054E-03 :DEN : DENSITY INTEGRALS = -6223.875355 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65648 0.65092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42481 -0.65648 -0.76833 v5,v5c,v5x 0.17177 0.65092 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75321 -0.67782 v5,v5c,v5x 0.07539 0.75321 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692061 -3.5692061 -3.5607301 -3.5607301 -3.5573330 :EIG00006: -3.5554516 -3.1244488 -3.1243883 -3.1239395 -3.1239186 :EIG00011: -3.1234348 -3.1234348 -3.1233872 -3.1233872 -3.1226968 :EIG00016: -3.1226535 -0.6613453 -0.5701483 -0.0390109 0.0791596 :EIG00021: 0.0955678 0.0955678 0.1525114 0.1593306 0.1593306 :EIG00026: 0.2854921 0.2879456 0.3306648 0.3456717 0.3456717 :EIG00031: 0.3797155 0.4271916 0.5278801 0.5278801 0.5880482 :EIG00036: 0.7364704 0.7983807 0.8923467 0.8923467 0.9150072 :EIG00041: 1.2863635 1.3448316 1.3572732 1.3694951 1.3755331 :EIG00046: 1.3796643 1.3796643 1.4297662 1.4671785 1.4671785 :EIG00051: 1.5864249 1.5864249 1.6774171 1.7094564 1.8899971 :EIG00056: 1.9658113 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082712 0.146928 2.00000000 :BAN00023: 23 0.101183 0.159796 2.00000000 :BAN00024: 24 0.121959 0.179560 2.00000000 :BAN00025: 25 0.157524 0.241910 2.00000000 :BAN00026: 26 0.203060 0.289333 2.00000000 :BAN00027: 27 0.223946 0.301025 2.00000000 :BAN00028: 28 0.226145 0.330665 1.99917218 :BAN00029: 29 0.270137 0.359518 1.92625258 :BAN00030: 30 0.270137 0.359518 1.85890564 :BAN00031: 31 0.307526 0.454456 0.11886987 :BAN00032: 32 0.307792 0.455661 0.09679973 :BAN00033: 33 0.394031 0.527880 0.00000000 :BAN00034: 34 0.394031 0.527880 0.00000000 :BAN00035: 35 0.588048 0.851783 0.00000000 :BAN00036: 36 0.695232 0.862274 0.00000000 :BAN00037: 37 0.771477 0.970875 0.00000000 Energy to separate low and high energystates: -0.08901 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83041 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048994 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1830 0.0345 2.1280 4.3100 0.0000 1.3832 1.2367 1.2382 2.3249 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0518 0.3907 0.1034 6.1269 0.2526 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.561497 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643934 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184010.0436 0.0108 0.7444 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3005 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7295 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: 0.1027 0.0781 2.1695 0.0996 0.0618 0.2135 0.0105 0.2526 :VZZ002: EFG INSIDE SPHERE 2 = -4.477563 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.163445981 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5245280708 = 26.1883123155 sum_i Sigma_oo(i)*n(i)/2= 81.9437089746 *n/2= 81.9818693961 :EORB -0.655217147084 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460124947 Ry :2S 001: 2S -59.384626636 Ry :2PP001: 2P* -51.086774481 Ry :2P 001: 2P -50.169357603 Ry :3S 001: 3S -6.055474352 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.795 0.000 0.000 -1422.795 :1S 002: 1S -918.028486717 Ry :2S 002: 2S -117.294156461 Ry :2PP002: 2P* -105.141754962 Ry :2P 002: 2P -102.072373010 Ry :3S 002: 3S -14.906887161 Ry :3PP002: 3P* -10.751584870 Ry :3P 002: 3P -10.320023920 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799863 0.000000 14883.075736 14888.875599 :RTO002: 2 54.279789 0.000000 39112.309385 39166.589173 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141022 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480609 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6435364 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6164822 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486420 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431169 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004147 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003807 :DIS : CHARGE DISTANCE ( 0.0004147 for atom 1 spin 1) 0.0003977 :BIG check (qbig,qrms,qtot) 0.138D-03 0.281D-03 0.398D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77576 DISTAN 0.671D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.233D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.254D+01 :INFO : Block 2 0.789D+00 :INFO : Block 3 0.898D+00 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 423 :INFO : Reduction 0.9794 Expected 0.0240 Next 0.1948 All 0.9810 :INFO : Bounds 0.569D-01 0.200D+00 0.513D+00 0.569D-01 :DIRM : MEMORY 8/8 RESCALE 3.615 RED 0.979 PRED 0.024 NEXT 0.195 :INFO : DMIXM and Projections 0.569D-01 0.195D+00 :DIRP : |BROYD|= 0.675D-03 |PRATT|= 0.696D-04 ANGLE= 30.2 DEGREES :DIRB : |BROYD|= 0.202D-02 |PRATT|= 0.261D-03 ANGLE= 50.2 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6164746 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485246 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432381 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627537 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.803 0.000 0.000 366.803 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.803 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.803000000 partial forces ------- FeSe.scf0 -------- --------- :ITE447:447. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31464E+00 :EFG001: EFG = 0.48876 *10**21 V / m**2 V20 TOT/SRF= 0.42328 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24438 0.00000 0.00000 -0.24438 0.00000 0.00000 0.00000 -0.24438 0.00000 0.00000 -0.24438 0.00000 0.00000 0.00000 0.48876 0.00000 0.00000 0.48876 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.44308 *10**21 V / m**2 V20 TOT/SRF= -3.84782 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22154 0.00000 0.00000 2.22154 0.00000 0.00000 0.00000 2.22154 0.00000 0.00000 2.22154 0.00000 0.00000 0.00000 -4.44308 0.00000 0.00000 -4.44308 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.984 0.000 0.000 1789.984 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493448E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493448E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460002E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460002E-03 :DEN : DENSITY INTEGRALS = -6223.877602 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65659 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42490 -0.65659 -0.76830 v5,v5c,v5x 0.17184 0.65097 -0.47913 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75320 -0.67780 v5,v5c,v5x 0.07540 0.75320 -0.67780 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692477 -3.5692477 -3.5607716 -3.5607716 -3.5573943 :EIG00006: -3.5555129 -3.1243783 -3.1243178 -3.1238693 -3.1238484 :EIG00011: -3.1233676 -3.1233676 -3.1233201 -3.1233201 -3.1226305 :EIG00016: -3.1225873 -0.6613197 -0.5701143 -0.0390143 0.0791355 :EIG00021: 0.0955478 0.0955478 0.1524598 0.1593350 0.1593350 :EIG00026: 0.2854448 0.2879127 0.3306221 0.3456345 0.3456345 :EIG00031: 0.3796689 0.4272117 0.5278862 0.5278862 0.5880485 :EIG00036: 0.7364559 0.7983735 0.8923403 0.8923403 0.9150140 :EIG00041: 1.2863808 1.3448453 1.3572958 1.3695162 1.3755323 :EIG00046: 1.3796379 1.3796379 1.4297790 1.4672023 1.4672023 :EIG00051: 1.5864471 1.5864471 1.6773927 1.7094517 1.8899873 :EIG00056: 1.9658104 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082697 0.146935 2.00000000 :BAN00023: 23 0.101171 0.159745 2.00000000 :BAN00024: 24 0.121942 0.179556 2.00000000 :BAN00025: 25 0.157528 0.241861 2.00000000 :BAN00026: 26 0.203013 0.289284 2.00000000 :BAN00027: 27 0.223904 0.301003 2.00000000 :BAN00028: 28 0.226096 0.330622 1.99920411 :BAN00029: 29 0.270085 0.359483 1.92623793 :BAN00030: 30 0.270085 0.359483 1.85898146 :BAN00031: 31 0.307474 0.454450 0.11882142 :BAN00032: 32 0.307740 0.455656 0.09675507 :BAN00033: 33 0.393990 0.527886 0.00000000 :BAN00034: 34 0.393990 0.527886 0.00000000 :BAN00035: 35 0.588048 0.851782 0.00000000 :BAN00036: 36 0.695223 0.862279 0.00000000 :BAN00037: 37 0.771482 0.970873 0.00000000 Energy to separate low and high energystates: -0.08901 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83037 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049421 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1834 0.0345 2.1280 4.3100 0.0000 1.3833 1.2367 1.2382 2.3252 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0518 0.3907 0.1034 6.1272 0.2526 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.554523 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643634 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0436 0.0108 0.7443 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0781 2.1692 0.0996 0.0618 0.2134 0.0105 0.2525 :VZZ002: EFG INSIDE SPHERE 2 = -4.475857 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.163088739 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5245280708 = 26.1883123155 sum_i Sigma_oo(i)*n(i)/2= 81.9437089746 *n/2= 81.9818693961 :EORB -0.655217147084 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460116219 Ry :2S 001: 2S -59.384630173 Ry :2PP001: 2P* -51.086775853 Ry :2P 001: 2P -50.169359184 Ry :3S 001: 3S -6.055520491 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.849 0.000 0.000 -1422.849 :1S 002: 1S -918.028446522 Ry :2S 002: 2S -117.294111297 Ry :2PP002: 2P* -105.141711210 Ry :2P 002: 2P -102.072329067 Ry :3S 002: 3S -14.906817890 Ry :3PP002: 3P* -10.751515739 Ry :3P 002: 3P -10.319954421 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800503 0.000000 14883.076919 14888.877422 :RTO002: 2 54.278925 0.000000 39112.310742 39166.589667 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138480 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484875 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432369 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6164746 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485246 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432381 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000438 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000277 :DIS : CHARGE DISTANCE ( 0.0000438 for atom 1 spin 1) 0.0000358 :BIG check (qbig,qrms,qtot) 0.146D-04 0.259D-04 0.358D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77588 DISTAN 0.206D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.414D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.244D+01 :INFO : Block 2 0.780D+00 :INFO : Block 3 0.918D+00 :INFO : Dynamic rescale 0.348D+01 :INFO : Number of Memory Steps 8 Skipping 424 :INFO : Reduction 0.2511 Expected 0.1948 Next 0.9623 All 0.1891 :INFO : Bounds 0.114D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 3.476 RED 0.251 PRED 0.195 NEXT 0.962 :INFO : DMIXM and Projections 0.104D+00 0.962D+00 :DIRP : |BROYD|= 0.404D-04 |PRATT|= 0.376D-04 ANGLE= 13.6 DEGREES :DIRB : |BROYD|= 0.124D-03 |PRATT|= 0.900D-04 ANGLE= 13.2 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6164874 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485190 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432373 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.627631 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.135 0.000 0.000 367.135 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.135 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.135000000 partial forces ------- FeSe.scf0 -------- --------- :ITE448:448. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31463E+00 :EFG001: EFG = 0.48720 *10**21 V / m**2 V20 TOT/SRF= 0.42193 -0.05026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24360 0.00000 0.00000 -0.24360 0.00000 0.00000 0.00000 -0.24360 0.00000 0.00000 -0.24360 0.00000 0.00000 0.00000 0.48720 0.00000 0.00000 0.48720 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.44311 *10**21 V / m**2 V20 TOT/SRF= -3.84785 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22156 0.00000 0.00000 2.22156 0.00000 0.00000 0.00000 2.22156 0.00000 0.00000 2.22156 0.00000 0.00000 0.00000 -4.44311 0.00000 0.00000 -4.44311 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.038 0.000 0.000 1790.038 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493188E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493188E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459966E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459966E-03 :DEN : DENSITY INTEGRALS = -6223.877435 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65660 0.65098 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42490 -0.65660 -0.76830 v5,v5c,v5x 0.17184 0.65098 -0.47913 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75320 -0.67780 v5,v5c,v5x 0.07540 0.75320 -0.67780 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692537 -3.5692537 -3.5607776 -3.5607776 -3.5573983 :EIG00006: -3.5555169 -3.1243779 -3.1243174 -3.1238690 -3.1238481 :EIG00011: -3.1233675 -3.1233675 -3.1233200 -3.1233200 -3.1226304 :EIG00016: -3.1225872 -0.6613206 -0.5701150 -0.0390164 0.0791310 :EIG00021: 0.0955449 0.0955449 0.1524535 0.1593333 0.1593333 :EIG00026: 0.2854412 0.2879099 0.3306157 0.3456308 0.3456308 :EIG00031: 0.3796626 0.4272113 0.5278848 0.5278848 0.5880474 :EIG00036: 0.7364533 0.7983722 0.8923383 0.8923383 0.9150139 :EIG00041: 1.2863806 1.3448454 1.3572953 1.3695161 1.3755317 :EIG00046: 1.3796351 1.3796351 1.4297784 1.4672029 1.4672029 :EIG00051: 1.5864473 1.5864473 1.6773932 1.7094505 1.8899869 :EIG00056: 1.9658086 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082695 0.146933 2.00000000 :BAN00023: 23 0.101167 0.159739 2.00000000 :BAN00024: 24 0.121939 0.179553 2.00000000 :BAN00025: 25 0.157526 0.241855 2.00000000 :BAN00026: 26 0.203009 0.289281 2.00000000 :BAN00027: 27 0.223899 0.301000 2.00000000 :BAN00028: 28 0.226091 0.330616 1.99921513 :BAN00029: 29 0.270080 0.359480 1.92623363 :BAN00030: 30 0.270080 0.359480 1.85898289 :BAN00031: 31 0.307470 0.454447 0.11881635 :BAN00032: 32 0.307735 0.455653 0.09675200 :BAN00033: 33 0.393986 0.527885 0.00000000 :BAN00034: 34 0.393986 0.527885 0.00000000 :BAN00035: 35 0.588047 0.851780 0.00000000 :BAN00036: 36 0.695222 0.862278 0.00000000 :BAN00037: 37 0.771481 0.970871 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83037 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42132 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049275 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1832 0.0345 2.1280 4.3100 0.0000 1.3833 1.2370 1.2384 2.3245 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1033 6.1270 0.2525 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.575319 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643507 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0782 2.1690 0.0997 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.468345 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.164199377 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5276068024 = 26.1890351075 sum_i Sigma_oo(i)*n(i)/2= 81.9482954446 *n/2= 81.9816313465 :EORB -0.654729589208 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460120120 Ry :2S 001: 2S -59.384633702 Ry :2PP001: 2P* -51.086779393 Ry :2P 001: 2P -50.169362723 Ry :3S 001: 3S -6.055525786 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.878 0.000 0.000 -1422.878 :1S 002: 1S -918.028441965 Ry :2S 002: 2S -117.294108733 Ry :2PP002: 2P* -105.141708321 Ry :2P 002: 2P -102.072326222 Ry :3S 002: 3S -14.906817688 Ry :3PP002: 3P* -10.751515514 Ry :3P 002: 3P -10.319954223 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800384 0.000000 14883.076705 14888.877090 :RTO002: 2 54.279574 0.000000 39112.310604 39166.590178 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143933 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483418 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431099 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6164874 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485190 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432373 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005092 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001179 :DIS : CHARGE DISTANCE ( 0.0005092 for atom 1 spin 1) 0.0003135 :BIG check (qbig,qrms,qtot) 0.170D-03 0.261D-03 0.314D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77586 DISTAN 0.482D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.266D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.246D+01 :INFO : Block 2 0.762D+00 :INFO : Block 3 0.949D+00 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 425 :INFO : Reduction 4.8303 Expected 0.9623 Next 0.1554 All 5.8946 :INFO : Bounds 0.520D-01 0.200D+00 0.643D+00 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 3.544 RED 4.830 PRED 0.962 NEXT 0.155 :INFO : DMIXM and Projections 0.520D-01 0.155D+00 :DIRP : |BROYD|= 0.237D-04 |PRATT|= 0.449D-04 ANGLE= 109.5 DEGREES :DIRB : |BROYD|= 0.563D-04 |PRATT|= 0.266D-03 ANGLE= 72.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6164862 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485182 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432387 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628114 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.160 0.000 0.000 367.160 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.160 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.160000000 partial forces ------- FeSe.scf0 -------- --------- :ITE449:449. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31463E+00 :EFG001: EFG = 0.48835 *10**21 V / m**2 V20 TOT/SRF= 0.42292 -0.05025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24417 0.00000 0.00000 -0.24417 0.00000 0.00000 0.00000 -0.24417 0.00000 0.00000 -0.24417 0.00000 0.00000 0.00000 0.48835 0.00000 0.00000 0.48835 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.44270 *10**21 V / m**2 V20 TOT/SRF= -3.84749 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22135 0.00000 0.00000 2.22135 0.00000 0.00000 0.00000 2.22135 0.00000 0.00000 2.22135 0.00000 0.00000 0.00000 -4.44270 0.00000 0.00000 -4.44270 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.003 0.000 0.000 1790.003 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493344E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493344E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460000E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460000E-03 :DEN : DENSITY INTEGRALS = -6223.877462 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65660 0.65098 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42490 -0.65660 -0.76830 v5,v5c,v5x 0.17184 0.65098 -0.47913 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75320 -0.67780 v5,v5c,v5x 0.07540 0.75320 -0.67780 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692531 -3.5692531 -3.5607770 -3.5607770 -3.5573992 :EIG00006: -3.5555178 -3.1243770 -3.1243165 -3.1238681 -3.1238472 :EIG00011: -3.1233666 -3.1233666 -3.1233191 -3.1233191 -3.1226296 :EIG00016: -3.1225863 -0.6613198 -0.5701142 -0.0390157 0.0791322 :EIG00021: 0.0955453 0.0955453 0.1524547 0.1593339 0.1593339 :EIG00026: 0.2854409 0.2879095 0.3306167 0.3456309 0.3456309 :EIG00031: 0.3796635 0.4272114 0.5278848 0.5278848 0.5880479 :EIG00036: 0.7364538 0.7983723 0.8923391 0.8923391 0.9150140 :EIG00041: 1.2863806 1.3448454 1.3572958 1.3695164 1.3755319 :EIG00046: 1.3796360 1.3796360 1.4297790 1.4672028 1.4672028 :EIG00051: 1.5864473 1.5864473 1.6773923 1.7094508 1.8899868 :EIG00056: 1.9658091 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082695 0.146934 2.00000000 :BAN00023: 23 0.101168 0.159740 2.00000000 :BAN00024: 24 0.121939 0.179554 2.00000000 :BAN00025: 25 0.157527 0.241856 2.00000000 :BAN00026: 26 0.203009 0.289280 2.00000000 :BAN00027: 27 0.223900 0.301000 2.00000000 :BAN00028: 28 0.226092 0.330617 1.99921167 :BAN00029: 29 0.270080 0.359480 1.92623487 :BAN00030: 30 0.270080 0.359480 1.85898391 :BAN00031: 31 0.307470 0.454447 0.11881747 :BAN00032: 32 0.307735 0.455653 0.09675208 :BAN00033: 33 0.393986 0.527885 0.00000000 :BAN00034: 34 0.393986 0.527885 0.00000000 :BAN00035: 35 0.588048 0.851781 0.00000000 :BAN00036: 36 0.695222 0.862278 0.00000000 :BAN00037: 37 0.771481 0.970871 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83037 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42132 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049275 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1832 0.0345 2.1280 4.3100 0.0000 1.3833 1.2370 1.2384 2.3245 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1033 6.1270 0.2525 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.574908 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643507 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0782 2.1690 0.0997 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.468340 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.164164883 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5276068024 = 26.1890351075 sum_i Sigma_oo(i)*n(i)/2= 81.9482954446 *n/2= 81.9816313465 :EORB -0.654729589208 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460120474 Ry :2S 001: 2S -59.384634564 Ry :2PP001: 2P* -51.086780214 Ry :2P 001: 2P -50.169363547 Ry :3S 001: 3S -6.055525768 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.858 0.000 0.000 -1422.858 :1S 002: 1S -918.028442989 Ry :2S 002: 2S -117.294108865 Ry :2PP002: 2P* -105.141708600 Ry :2P 002: 2P -102.072326481 Ry :3S 002: 3S -14.906816766 Ry :3PP002: 3P* -10.751514605 Ry :3P 002: 3P -10.319953303 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800377 0.000000 14883.076875 14888.877252 :RTO002: 2 54.279549 0.000000 39112.310700 39166.590249 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143942 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483417 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431096 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6164862 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485182 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432387 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005040 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001196 :DIS : CHARGE DISTANCE ( 0.0005040 for atom 1 spin 1) 0.0003118 :BIG check (qbig,qrms,qtot) 0.168D-03 0.259D-03 0.312D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77587 DISTAN 0.486D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.263D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.248D+01 :INFO : Block 2 0.744D+00 :INFO : Block 3 0.984D+00 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 426 :INFO : Reduction 0.9988 Expected 0.1554 Next 0.0788 All 0.9894 :INFO : Bounds 0.525D-01 0.200D+00 0.127D+01 0.525D-01 :DIRM : MEMORY 8/8 RESCALE 3.613 RED 0.999 PRED 0.155 NEXT 0.079 :INFO : DMIXM and Projections 0.525D-01 0.788D-01 :DIRP : |BROYD|= 0.282D-03 |PRATT|= 0.466D-04 ANGLE= 76.0 DEGREES :DIRB : |BROYD|= 0.648D-03 |PRATT|= 0.266D-03 ANGLE= 114.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6164895 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485255 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432297 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628115 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.145 0.000 0.000 367.145 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.145 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.145000000 partial forces ------- FeSe.scf0 -------- --------- :ITE450:450. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31461E+00 :EFG001: EFG = 0.47587 *10**21 V / m**2 V20 TOT/SRF= 0.41212 -0.05032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23794 0.00000 0.00000 -0.23794 0.00000 0.00000 0.00000 -0.23794 0.00000 0.00000 -0.23794 0.00000 0.00000 0.00000 0.47587 0.00000 0.00000 0.47587 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.44716 *10**21 V / m**2 V20 TOT/SRF= -3.85135 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22358 0.00000 0.00000 2.22358 0.00000 0.00000 0.00000 2.22358 0.00000 0.00000 2.22358 0.00000 0.00000 0.00000 -4.44716 0.00000 0.00000 -4.44716 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.370 0.000 0.000 1790.370 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491613E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491613E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459648E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459648E-03 :DEN : DENSITY INTEGRALS = -6223.877568 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65663 0.65100 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65663 -0.76830 v5,v5c,v5x 0.17185 0.65100 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75319 -0.67780 v5,v5c,v5x 0.07539 0.75319 -0.67780 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692561 -3.5692561 -3.5607798 -3.5607798 -3.5573874 :EIG00006: -3.5555059 -3.1243838 -3.1243233 -3.1238749 -3.1238540 :EIG00011: -3.1233734 -3.1233734 -3.1233258 -3.1233258 -3.1226362 :EIG00016: -3.1225929 -0.6613275 -0.5701212 -0.0390231 0.0791203 :EIG00021: 0.0955418 0.0955418 0.1524426 0.1593290 0.1593290 :EIG00026: 0.2854463 0.2879152 0.3306081 0.3456315 0.3456315 :EIG00031: 0.3796564 0.4272117 0.5278868 0.5278868 0.5880429 :EIG00036: 0.7364495 0.7983711 0.8923301 0.8923301 0.9150133 :EIG00041: 1.2863813 1.3448463 1.3572912 1.3695151 1.3755300 :EIG00046: 1.3796243 1.3796243 1.4297725 1.4672042 1.4672042 :EIG00051: 1.5864487 1.5864487 1.6774029 1.7094472 1.8899892 :EIG00056: 1.9658051 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082692 0.146928 2.00000000 :BAN00023: 23 0.101159 0.159728 2.00000000 :BAN00024: 24 0.121933 0.179548 2.00000000 :BAN00025: 25 0.157522 0.241849 2.00000000 :BAN00026: 26 0.203007 0.289286 2.00000000 :BAN00027: 27 0.223890 0.301006 2.00000000 :BAN00028: 28 0.226088 0.330608 1.99924609 :BAN00029: 29 0.270079 0.359479 1.92622429 :BAN00030: 30 0.270079 0.359479 1.85897679 :BAN00031: 31 0.307472 0.454447 0.11880668 :BAN00032: 32 0.307737 0.455653 0.09675261 :BAN00033: 33 0.393986 0.527887 0.00000000 :BAN00034: 34 0.393986 0.527887 0.00000000 :BAN00035: 35 0.588043 0.851774 0.00000000 :BAN00036: 36 0.695225 0.862278 0.00000000 :BAN00037: 37 0.771479 0.970866 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83036 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42132 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049273 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1832 0.0345 2.1280 4.3101 0.0000 1.3833 1.2370 1.2384 2.3245 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1033 6.1270 0.2525 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.579083 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643505 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0782 2.1690 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.468167 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.164406587 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5276068024 = 26.1890351075 sum_i Sigma_oo(i)*n(i)/2= 81.9482954446 *n/2= 81.9816313465 :EORB -0.654729589208 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460109025 Ry :2S 001: 2S -59.384617094 Ry :2PP001: 2P* -51.086763175 Ry :2P 001: 2P -50.169346473 Ry :3S 001: 3S -6.055522406 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.064 0.000 0.000 -1423.064 :1S 002: 1S -918.028429391 Ry :2S 002: 2S -117.294105326 Ry :2PP002: 2P* -105.141703450 Ry :2P 002: 2P -102.072321552 Ry :3S 002: 3S -14.906823748 Ry :3PP002: 3P* -10.751521451 Ry :3P 002: 3P -10.319960249 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800491 0.000000 14883.074849 14888.875340 :RTO002: 2 54.279781 0.000000 39112.309628 39166.589409 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144010 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483399 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431080 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6164895 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485255 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432297 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005885 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001133 :DIS : CHARGE DISTANCE ( 0.0005885 for atom 1 spin 1) 0.0003509 :BIG check (qbig,qrms,qtot) 0.196D-03 0.300D-03 0.351D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77573 DISTAN 0.497D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.310D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.251D+01 :INFO : Block 2 0.726D+00 :INFO : Block 3 0.103D+01 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 427 :INFO : Reduction 1.1048 Expected 0.0788 Next 0.0563 All 1.1772 :INFO : Bounds 0.446D-01 0.200D+00 0.178D+01 0.446D-01 :DIRM : MEMORY 8/8 RESCALE 3.705 RED 1.105 PRED 0.079 NEXT 0.056 :INFO : DMIXM and Projections 0.446D-01 0.563D-01 :DIRP : |BROYD|= 0.715D-04 |PRATT|= 0.415D-04 ANGLE= 124.3 DEGREES :DIRB : |BROYD|= 0.189D-03 |PRATT|= 0.266D-03 ANGLE= 137.1 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6164738 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485270 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432361 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628111 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.306 0.000 0.000 367.306 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.306 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.306000000 partial forces ------- FeSe.scf0 -------- --------- :ITE451:451. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.47439 *10**21 V / m**2 V20 TOT/SRF= 0.41084 -0.05034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23720 0.00000 0.00000 -0.23720 0.00000 0.00000 0.00000 -0.23720 0.00000 0.00000 -0.23720 0.00000 0.00000 0.00000 0.47439 0.00000 0.00000 0.47439 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.44788 *10**21 V / m**2 V20 TOT/SRF= -3.85198 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22394 0.00000 0.00000 2.22394 0.00000 0.00000 0.00000 2.22394 0.00000 0.00000 2.22394 0.00000 0.00000 0.00000 -4.44788 0.00000 0.00000 -4.44788 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.386 0.000 0.000 1790.386 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491409E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491409E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459617E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459617E-03 :DEN : DENSITY INTEGRALS = -6223.878081 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65664 0.65101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65664 -0.76830 v5,v5c,v5x 0.17186 0.65101 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07538 0.75319 -0.67780 v5,v5c,v5x 0.07538 0.75319 -0.67780 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692509 -3.5692509 -3.5607745 -3.5607745 -3.5573812 :EIG00006: -3.5554997 -3.1243815 -3.1243210 -3.1238726 -3.1238518 :EIG00011: -3.1233711 -3.1233711 -3.1233236 -3.1233236 -3.1226339 :EIG00016: -3.1225906 -0.6613270 -0.5701202 -0.0390234 0.0791207 :EIG00021: 0.0955436 0.0955436 0.1524440 0.1593302 0.1593302 :EIG00026: 0.2854504 0.2879193 0.3306116 0.3456347 0.3456347 :EIG00031: 0.3796601 0.4272135 0.5278903 0.5278903 0.5880428 :EIG00036: 0.7364511 0.7983720 0.8923292 0.8923292 0.9150139 :EIG00041: 1.2863829 1.3448473 1.3572917 1.3695163 1.3755299 :EIG00046: 1.3796222 1.3796222 1.4297719 1.4672057 1.4672057 :EIG00051: 1.5864504 1.5864504 1.6774048 1.7094474 1.8899904 :EIG00056: 1.9658061 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082694 0.146929 2.00000000 :BAN00023: 23 0.101161 0.159730 2.00000000 :BAN00024: 24 0.121935 0.179550 2.00000000 :BAN00025: 25 0.157523 0.241851 2.00000000 :BAN00026: 26 0.203009 0.289290 2.00000000 :BAN00027: 27 0.223891 0.301010 2.00000000 :BAN00028: 28 0.226089 0.330612 1.99924292 :BAN00029: 29 0.270083 0.359482 1.92622446 :BAN00030: 30 0.270083 0.359482 1.85897480 :BAN00031: 31 0.307476 0.454450 0.11880487 :BAN00032: 32 0.307742 0.455656 0.09675294 :BAN00033: 33 0.393990 0.527890 0.00000000 :BAN00034: 34 0.393990 0.527890 0.00000000 :BAN00035: 35 0.588043 0.851774 0.00000000 :BAN00036: 36 0.695227 0.862279 0.00000000 :BAN00037: 37 0.771480 0.970866 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83037 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42132 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049260 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1831 0.0345 2.1280 4.3101 0.0000 1.3833 1.2370 1.2384 2.3245 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1033 6.1270 0.2525 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.579378 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643505 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0782 2.1690 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.468203 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.164245377 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5276068024 = 26.1890351075 sum_i Sigma_oo(i)*n(i)/2= 81.9482954446 *n/2= 81.9816313465 :EORB -0.654729589208 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460097737 Ry :2S 001: 2S -59.384604564 Ry :2PP001: 2P* -51.086750675 Ry :2P 001: 2P -50.169333972 Ry :3S 001: 3S -6.055516240 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.064 0.000 0.000 -1423.064 :1S 002: 1S -918.028426099 Ry :2S 002: 2S -117.294103234 Ry :2PP002: 2P* -105.141701211 Ry :2P 002: 2P -102.072319333 Ry :3S 002: 3S -14.906821447 Ry :3PP002: 3P* -10.751519137 Ry :3P 002: 3P -10.319957920 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800531 0.000000 14883.074422 14888.874953 :RTO002: 2 54.279759 0.000000 39112.309479 39166.589238 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144268 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483271 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431079 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6164738 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485270 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432361 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006342 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001196 :DIS : CHARGE DISTANCE ( 0.0006342 for atom 1 spin 1) 0.0003769 :BIG check (qbig,qrms,qtot) 0.211D-03 0.323D-03 0.377D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77571 DISTAN 0.529D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.334D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.255D+01 :INFO : Block 2 0.708D+00 :INFO : Block 3 0.108D+01 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 428 :INFO : Reduction 1.0707 Expected 0.0563 Next 0.0512 All 1.0765 :INFO : Bounds 0.414D-01 0.200D+00 0.195D+01 0.414D-01 :DIRM : MEMORY 8/8 RESCALE 3.807 RED 1.071 PRED 0.056 NEXT 0.051 :INFO : DMIXM and Projections 0.414D-01 0.512D-01 :DIRP : |BROYD|= 0.331D-04 |PRATT|= 0.422D-04 ANGLE= 134.6 DEGREES :DIRB : |BROYD|= 0.922D-04 |PRATT|= 0.267D-03 ANGLE= 137.7 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6164641 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485279 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432401 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628107 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.322 0.000 0.000 367.322 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.322 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.322000000 partial forces ------- FeSe.scf0 -------- --------- :ITE452:452. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.47392 *10**21 V / m**2 V20 TOT/SRF= 0.41043 -0.05035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23696 0.00000 0.00000 -0.23696 0.00000 0.00000 0.00000 -0.23696 0.00000 0.00000 -0.23696 0.00000 0.00000 0.00000 0.47392 0.00000 0.00000 0.47392 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.44819 *10**21 V / m**2 V20 TOT/SRF= -3.85225 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22410 0.00000 0.00000 2.22410 0.00000 0.00000 0.00000 2.22410 0.00000 0.00000 2.22410 0.00000 0.00000 0.00000 -4.44819 0.00000 0.00000 -4.44819 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.389 0.000 0.000 1790.389 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491361E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491361E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459609E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459609E-03 :DEN : DENSITY INTEGRALS = -6223.878371 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65664 0.65101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65664 -0.76829 v5,v5c,v5x 0.17186 0.65101 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07538 0.75318 -0.67780 v5,v5c,v5x 0.07538 0.75318 -0.67780 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692479 -3.5692479 -3.5607715 -3.5607715 -3.5573778 :EIG00006: -3.5554963 -3.1243800 -3.1243194 -3.1238711 -3.1238502 :EIG00011: -3.1233695 -3.1233695 -3.1233220 -3.1233220 -3.1226323 :EIG00016: -3.1225890 -0.6613264 -0.5701193 -0.0390232 0.0791213 :EIG00021: 0.0955448 0.0955448 0.1524451 0.1593310 0.1593310 :EIG00026: 0.2854527 0.2879215 0.3306137 0.3456367 0.3456367 :EIG00031: 0.3796623 0.4272146 0.5278923 0.5278923 0.5880429 :EIG00036: 0.7364521 0.7983727 0.8923289 0.8923289 0.9150143 :EIG00041: 1.2863839 1.3448478 1.3572922 1.3695170 1.3755299 :EIG00046: 1.3796214 1.3796214 1.4297717 1.4672065 1.4672065 :EIG00051: 1.5864514 1.5864514 1.6774056 1.7094477 1.8899909 :EIG00056: 1.9658068 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082695 0.146930 2.00000000 :BAN00023: 23 0.101161 0.159731 2.00000000 :BAN00024: 24 0.121936 0.179550 2.00000000 :BAN00025: 25 0.157524 0.241853 2.00000000 :BAN00026: 26 0.203011 0.289292 2.00000000 :BAN00027: 27 0.223892 0.301012 2.00000000 :BAN00028: 28 0.226090 0.330614 1.99924147 :BAN00029: 29 0.270085 0.359483 1.92622524 :BAN00030: 30 0.270085 0.359483 1.85897468 :BAN00031: 31 0.307479 0.454452 0.11880489 :BAN00032: 32 0.307744 0.455658 0.09675372 :BAN00033: 33 0.393992 0.527892 0.00000000 :BAN00034: 34 0.393992 0.527892 0.00000000 :BAN00035: 35 0.588043 0.851774 0.00000000 :BAN00036: 36 0.695228 0.862279 0.00000000 :BAN00037: 37 0.771481 0.970867 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83037 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42132 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049253 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1831 0.0345 2.1280 4.3101 0.0000 1.3833 1.2370 1.2384 2.3244 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1033 6.1270 0.2525 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.579502 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643505 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0782 2.1690 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.468237 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.164143509 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5276068024 = 26.1890351075 sum_i Sigma_oo(i)*n(i)/2= 81.9482954446 *n/2= 81.9816313465 :EORB -0.654729589208 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460091674 Ry :2S 001: 2S -59.384598050 Ry :2PP001: 2P* -51.086744157 Ry :2P 001: 2P -50.169327456 Ry :3S 001: 3S -6.055512815 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.060 0.000 0.000 -1423.060 :1S 002: 1S -918.028424808 Ry :2S 002: 2S -117.294102214 Ry :2PP002: 2P* -105.141700175 Ry :2P 002: 2P -102.072318299 Ry :3S 002: 3S -14.906819862 Ry :3PP002: 3P* -10.751517549 Ry :3P 002: 3P -10.319956319 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800549 0.000000 14883.074250 14888.874799 :RTO002: 2 54.279738 0.000000 39112.309434 39166.589172 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144421 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483194 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431079 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6164641 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485279 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432401 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006573 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001234 :DIS : CHARGE DISTANCE ( 0.0006573 for atom 1 spin 1) 0.0003904 :BIG check (qbig,qrms,qtot) 0.219D-03 0.334D-03 0.390D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77571 DISTAN 0.546D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.346D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.259D+01 :INFO : Block 2 0.690D+00 :INFO : Block 3 0.115D+01 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 429 :INFO : Reduction 1.0341 Expected 0.0512 Next 0.0475 All 1.0361 :INFO : Bounds 0.400D-01 0.200D+00 0.210D+01 0.400D-01 :DIRM : MEMORY 8/8 RESCALE 3.918 RED 1.034 PRED 0.051 NEXT 0.048 :INFO : DMIXM and Projections 0.400D-01 0.475D-01 :DIRP : |BROYD|= 0.320D-04 |PRATT|= 0.432D-04 ANGLE= 34.7 DEGREES :DIRB : |BROYD|= 0.101D-03 |PRATT|= 0.267D-03 ANGLE= 39.9 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6164786 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485262 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432345 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628106 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.329 0.000 0.000 367.329 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.329 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.329000000 partial forces ------- FeSe.scf0 -------- --------- :ITE453:453. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.47463 *10**21 V / m**2 V20 TOT/SRF= 0.41104 -0.05034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23732 0.00000 0.00000 -0.23732 0.00000 0.00000 0.00000 -0.23732 0.00000 0.00000 -0.23732 0.00000 0.00000 0.00000 0.47463 0.00000 0.00000 0.47463 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.44760 *10**21 V / m**2 V20 TOT/SRF= -3.85173 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22380 0.00000 0.00000 2.22380 0.00000 0.00000 0.00000 2.22380 0.00000 0.00000 2.22380 0.00000 0.00000 0.00000 -4.44760 0.00000 0.00000 -4.44760 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.353 0.000 0.000 1790.353 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491321E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491321E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459634E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459634E-03 :DEN : DENSITY INTEGRALS = -6223.878034 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65664 0.65101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65664 -0.76830 v5,v5c,v5x 0.17186 0.65101 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07538 0.75319 -0.67780 v5,v5c,v5x 0.07538 0.75319 -0.67780 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692505 -3.5692505 -3.5607742 -3.5607742 -3.5573829 :EIG00006: -3.5555014 -3.1243821 -3.1243216 -3.1238733 -3.1238524 :EIG00011: -3.1233718 -3.1233718 -3.1233243 -3.1233243 -3.1226346 :EIG00016: -3.1225914 -0.6613272 -0.5701205 -0.0390236 0.0791210 :EIG00021: 0.0955432 0.0955432 0.1524446 0.1593299 0.1593299 :EIG00026: 0.2854494 0.2879183 0.3306122 0.3456342 0.3456342 :EIG00031: 0.3796607 0.4272132 0.5278897 0.5278897 0.5880428 :EIG00036: 0.7364514 0.7983715 0.8923292 0.8923292 0.9150134 :EIG00041: 1.2863825 1.3448471 1.3572914 1.3695162 1.3755298 :EIG00046: 1.3796223 1.3796223 1.4297718 1.4672054 1.4672054 :EIG00051: 1.5864501 1.5864501 1.6774050 1.7094472 1.8899904 :EIG00056: 1.9658061 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082693 0.146929 2.00000000 :BAN00023: 23 0.101161 0.159730 2.00000000 :BAN00024: 24 0.121935 0.179549 2.00000000 :BAN00025: 25 0.157523 0.241851 2.00000000 :BAN00026: 26 0.203009 0.289289 2.00000000 :BAN00027: 27 0.223891 0.301009 2.00000000 :BAN00028: 28 0.226089 0.330612 1.99923857 :BAN00029: 29 0.270082 0.359481 1.92622616 :BAN00030: 30 0.270082 0.359481 1.85897638 :BAN00031: 31 0.307476 0.454450 0.11880590 :BAN00032: 32 0.307741 0.455656 0.09675299 :BAN00033: 33 0.393989 0.527890 0.00000000 :BAN00034: 34 0.393989 0.527890 0.00000000 :BAN00035: 35 0.588043 0.851773 0.00000000 :BAN00036: 36 0.695227 0.862279 0.00000000 :BAN00037: 37 0.771480 0.970866 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83037 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42132 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049260 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1831 0.0345 2.1280 4.3101 0.0000 1.3833 1.2370 1.2384 2.3245 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1033 6.1270 0.2525 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.578776 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643506 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0782 2.1690 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.468241 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.164269983 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5276068024 = 26.1890351075 sum_i Sigma_oo(i)*n(i)/2= 81.9482954446 *n/2= 81.9816313465 :EORB -0.654729589208 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460098491 Ry :2S 001: 2S -59.384605055 Ry :2PP001: 2P* -51.086751201 Ry :2P 001: 2P -50.169334495 Ry :3S 001: 3S -6.055516601 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.045 0.000 0.000 -1423.045 :1S 002: 1S -918.028425733 Ry :2S 002: 2S -117.294103277 Ry :2PP002: 2P* -105.141701182 Ry :2P 002: 2P -102.072319314 Ry :3S 002: 3S -14.906822152 Ry :3PP002: 3P* -10.751519836 Ry :3P 002: 3P -10.319958628 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800528 0.000000 14883.074401 14888.874929 :RTO002: 2 54.279768 0.000000 39112.309456 39166.589224 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144251 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483270 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431088 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6164786 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485262 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432345 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006322 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001173 :DIS : CHARGE DISTANCE ( 0.0006322 for atom 1 spin 1) 0.0003748 :BIG check (qbig,qrms,qtot) 0.211D-03 0.321D-03 0.375D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77571 DISTAN 0.526D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.333D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.263D+01 :INFO : Block 2 0.673D+00 :INFO : Block 3 0.124D+01 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 430 :INFO : Reduction 0.9626 Expected 0.0475 Next 0.0430 All 0.9610 :INFO : Bounds 0.416D-01 0.200D+00 0.232D+01 0.416D-01 :DIRM : MEMORY 8/8 RESCALE 4.040 RED 0.963 PRED 0.048 NEXT 0.043 :INFO : DMIXM and Projections 0.416D-01 0.430D-01 :DIRP : |BROYD|= 0.146D-03 |PRATT|= 0.447D-04 ANGLE= 31.1 DEGREES :DIRB : |BROYD|= 0.472D-03 |PRATT|= 0.267D-03 ANGLE= 41.1 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6165482 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485181 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432078 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628107 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.308 0.000 0.000 367.308 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.308 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.308000000 partial forces ------- FeSe.scf0 -------- --------- :ITE454:454. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31462E+00 :EFG001: EFG = 0.47767 *10**21 V / m**2 V20 TOT/SRF= 0.41367 -0.05030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23884 0.00000 0.00000 -0.23884 0.00000 0.00000 0.00000 -0.23884 0.00000 0.00000 -0.23884 0.00000 0.00000 0.00000 0.47767 0.00000 0.00000 0.47767 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.44477 *10**21 V / m**2 V20 TOT/SRF= -3.84929 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22239 0.00000 0.00000 2.22239 0.00000 0.00000 0.00000 2.22239 0.00000 0.00000 2.22239 0.00000 0.00000 0.00000 -4.44477 0.00000 0.00000 -4.44477 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.173 0.000 0.000 1790.173 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490950E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490950E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459767E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459767E-03 :DEN : DENSITY INTEGRALS = -6223.876446 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65662 0.65100 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42492 -0.65662 -0.76830 v5,v5c,v5x 0.17185 0.65100 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75319 -0.67781 v5,v5c,v5x 0.07539 0.75319 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692628 -3.5692628 -3.5607867 -3.5607867 -3.5574078 :EIG00006: -3.5555264 -3.1243927 -3.1243322 -3.1238838 -3.1238629 :EIG00011: -3.1233830 -3.1233830 -3.1233354 -3.1233354 -3.1226460 :EIG00016: -3.1226028 -0.6613314 -0.5701263 -0.0390261 0.0791194 :EIG00021: 0.0955352 0.0955352 0.1524419 0.1593243 0.1593243 :EIG00026: 0.2854331 0.2879025 0.3306052 0.3456221 0.3456221 :EIG00031: 0.3796529 0.4272063 0.5278776 0.5278776 0.5880420 :EIG00036: 0.7364478 0.7983658 0.8923301 0.8923301 0.9150090 :EIG00041: 1.2863755 1.3448435 1.3572879 1.3695124 1.3755294 :EIG00046: 1.3796263 1.3796263 1.4297718 1.4672005 1.4672005 :EIG00051: 1.5864440 1.5864440 1.6774029 1.7094444 1.8899884 :EIG00056: 1.9658026 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082685 0.146924 2.00000000 :BAN00023: 23 0.101157 0.159727 2.00000000 :BAN00024: 24 0.121928 0.179543 2.00000000 :BAN00025: 25 0.157517 0.241844 2.00000000 :BAN00026: 26 0.202999 0.289272 2.00000000 :BAN00027: 27 0.223888 0.300994 2.00000000 :BAN00028: 28 0.226082 0.330605 1.99922304 :BAN00029: 29 0.270070 0.359470 1.92623123 :BAN00030: 30 0.270070 0.359470 1.85898556 :BAN00031: 31 0.307460 0.454439 0.11881073 :BAN00032: 32 0.307726 0.455645 0.09674944 :BAN00033: 33 0.393977 0.527878 0.00000000 :BAN00034: 34 0.393977 0.527878 0.00000000 :BAN00035: 35 0.588042 0.851771 0.00000000 :BAN00036: 36 0.695220 0.862275 0.00000000 :BAN00037: 37 0.771476 0.970863 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83036 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049298 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1832 0.0345 2.1280 4.3100 0.0000 1.3833 1.2370 1.2384 2.3245 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1033 6.1271 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.575043 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643509 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0782 2.1690 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.468321 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.164883189 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5276068024 = 26.1890351075 sum_i Sigma_oo(i)*n(i)/2= 81.9482954446 *n/2= 81.9816313465 :EORB -0.654729589208 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460129729 Ry :2S 001: 2S -59.384637243 Ry :2PP001: 2P* -51.086783548 Ry :2P 001: 2P -50.169366822 Ry :3S 001: 3S -6.055534594 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.970 0.000 0.000 -1422.970 :1S 002: 1S -918.028429646 Ry :2S 002: 2S -117.294108258 Ry :2PP002: 2P* -105.141705838 Ry :2P 002: 2P -102.072324014 Ry :3S 002: 3S -14.906833262 Ry :3PP002: 3P* -10.751530927 Ry :3P 002: 3P -10.319969821 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800434 0.000000 14883.074999 14888.875432 :RTO002: 2 54.279919 0.000000 39112.309507 39166.589426 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143441 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483642 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431122 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6165482 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485181 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432078 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005169 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000895 :DIS : CHARGE DISTANCE ( 0.0005169 for atom 1 spin 1) 0.0003032 :BIG check (qbig,qrms,qtot) 0.172D-03 0.262D-03 0.303D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77571 DISTAN 0.439D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.270D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.268D+01 :INFO : Block 2 0.656D+00 :INFO : Block 3 0.137D+01 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 431 :INFO : Reduction 0.8231 Expected 0.0430 Next 0.0530 All 0.8130 :INFO : Bounds 0.512D-01 0.200D+00 0.189D+01 0.512D-01 :DIRM : MEMORY 8/8 RESCALE 4.170 RED 0.823 PRED 0.043 NEXT 0.053 :INFO : DMIXM and Projections 0.512D-01 0.530D-01 :DIRP : |BROYD|= 0.851D-05 |PRATT|= 0.473D-04 ANGLE= 39.1 DEGREES :DIRB : |BROYD|= 0.197D-04 |PRATT|= 0.267D-03 ANGLE= 47.6 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6165489 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485185 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432070 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628116 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.203 0.000 0.000 367.203 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.203 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.203000000 partial forces ------- FeSe.scf0 -------- --------- :ITE455:455. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31462E+00 :EFG001: EFG = 0.47752 *10**21 V / m**2 V20 TOT/SRF= 0.41354 -0.05030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23876 0.00000 0.00000 -0.23876 0.00000 0.00000 0.00000 -0.23876 0.00000 0.00000 -0.23876 0.00000 0.00000 0.00000 0.47752 0.00000 0.00000 0.47752 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.44478 *10**21 V / m**2 V20 TOT/SRF= -3.84929 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22239 0.00000 0.00000 2.22239 0.00000 0.00000 0.00000 2.22239 0.00000 0.00000 2.22239 0.00000 0.00000 0.00000 -4.44478 0.00000 0.00000 -4.44478 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.159 0.000 0.000 1790.159 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490847E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490847E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459776E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459776E-03 :DEN : DENSITY INTEGRALS = -6223.876406 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65662 0.65099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42492 -0.65662 -0.76830 v5,v5c,v5x 0.17185 0.65099 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07539 0.75319 -0.67781 v5,v5c,v5x 0.07539 0.75319 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692631 -3.5692631 -3.5607869 -3.5607869 -3.5574082 :EIG00006: -3.5555268 -3.1243931 -3.1243326 -3.1238842 -3.1238633 :EIG00011: -3.1233834 -3.1233834 -3.1233359 -3.1233359 -3.1226464 :EIG00016: -3.1226032 -0.6613315 -0.5701264 -0.0390263 0.0791193 :EIG00021: 0.0955351 0.0955351 0.1524418 0.1593242 0.1593242 :EIG00026: 0.2854328 0.2879022 0.3306050 0.3456219 0.3456219 :EIG00031: 0.3796527 0.4272060 0.5278773 0.5278773 0.5880421 :EIG00036: 0.7364478 0.7983656 0.8923301 0.8923301 0.9150089 :EIG00041: 1.2863753 1.3448434 1.3572877 1.3695122 1.3755293 :EIG00046: 1.3796264 1.3796264 1.4297717 1.4672004 1.4672004 :EIG00051: 1.5864438 1.5864438 1.6774032 1.7094443 1.8899886 :EIG00056: 1.9658024 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082685 0.146924 2.00000000 :BAN00023: 23 0.101157 0.159727 2.00000000 :BAN00024: 24 0.121928 0.179543 2.00000000 :BAN00025: 25 0.157517 0.241844 2.00000000 :BAN00026: 26 0.202999 0.289272 2.00000000 :BAN00027: 27 0.223888 0.300994 2.00000000 :BAN00028: 28 0.226082 0.330605 1.99922274 :BAN00029: 29 0.270069 0.359470 1.92623131 :BAN00030: 30 0.270069 0.359470 1.85898560 :BAN00031: 31 0.307460 0.454439 0.11881090 :BAN00032: 32 0.307726 0.455645 0.09674944 :BAN00033: 33 0.393976 0.527877 0.00000000 :BAN00034: 34 0.393976 0.527877 0.00000000 :BAN00035: 35 0.588042 0.851771 0.00000000 :BAN00036: 36 0.695220 0.862275 0.00000000 :BAN00037: 37 0.771476 0.970863 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83036 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049298 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1832 0.0345 2.1280 4.3100 0.0000 1.3833 1.2370 1.2384 2.3245 0.0000 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: 0.0621 -0.6220 6.0473 -3.5325 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1033 6.1271 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.574989 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643510 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0198 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0782 2.1690 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.468350 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.164899495 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5276068024 = 26.1890351075 sum_i Sigma_oo(i)*n(i)/2= 81.9482954446 *n/2= 81.9816313465 :EORB -0.654729589208 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460129807 Ry :2S 001: 2S -59.384637746 Ry :2PP001: 2P* -51.086784005 Ry :2P 001: 2P -50.169367283 Ry :3S 001: 3S -6.055534959 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.963 0.000 0.000 -1422.963 :1S 002: 1S -918.028430112 Ry :2S 002: 2S -117.294108649 Ry :2PP002: 2P* -105.141706237 Ry :2P 002: 2P -102.072324412 Ry :3S 002: 3S -14.906833683 Ry :3PP002: 3P* -10.751531349 Ry :3P 002: 3P -10.319970244 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800430 0.000000 14883.074971 14888.875401 :RTO002: 2 54.279922 0.000000 39112.309494 39166.589416 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143427 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483644 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431126 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6165489 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485185 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005134 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000884 :DIS : CHARGE DISTANCE ( 0.0005134 for atom 1 spin 1) 0.0003009 :BIG check (qbig,qrms,qtot) 0.171D-03 0.260D-03 0.301D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77571 DISTAN 0.435D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.269D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.273D+01 :INFO : Block 2 0.639D+00 :INFO : Block 3 0.155D+01 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 432 :INFO : Reduction 0.9925 Expected 0.0530 Next 0.0591 All 0.9940 :INFO : Bounds 0.515D-01 0.200D+00 0.169D+01 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 4.312 RED 0.993 PRED 0.053 NEXT 0.059 :INFO : DMIXM and Projections 0.515D-01 0.591D-01 :DIRP : |BROYD|= 0.297D-03 |PRATT|= 0.488D-04 ANGLE= 21.6 DEGREES :DIRB : |BROYD|= 0.852D-03 |PRATT|= 0.268D-03 ANGLE= 35.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166213 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485205 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431689 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628117 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.196 0.000 0.000 367.196 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.196 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.196000000 partial forces ------- FeSe.scf0 -------- --------- :ITE456:456. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31465E+00 :EFG001: EFG = 0.48011 *10**21 V / m**2 V20 TOT/SRF= 0.41579 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24006 0.00000 0.00000 -0.24006 0.00000 0.00000 0.00000 -0.24006 0.00000 0.00000 -0.24006 0.00000 0.00000 0.00000 0.48011 0.00000 0.00000 0.48011 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 Se VCOUL-ZERO = 0.12968E+00 :EFG002: EFG = -4.44187 *10**21 V / m**2 V20 TOT/SRF= -3.84677 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22094 0.00000 0.00000 2.22094 0.00000 0.00000 0.00000 2.22094 0.00000 0.00000 2.22094 0.00000 0.00000 0.00000 -4.44187 0.00000 0.00000 -4.44187 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.738 0.000 0.000 1789.738 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489140E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489140E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460095E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460095E-03 :DEN : DENSITY INTEGRALS = -6223.874023 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65659 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42490 -0.65659 -0.76832 v5,v5c,v5x 0.17183 0.65097 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692808 -3.5692808 -3.5608049 -3.5608049 -3.5574416 :EIG00006: -3.5555603 -3.1244092 -3.1243487 -3.1239003 -3.1238794 :EIG00011: -3.1234000 -3.1234000 -3.1233525 -3.1233525 -3.1226632 :EIG00016: -3.1226200 -0.6613360 -0.5701334 -0.0390288 0.0791189 :EIG00021: 0.0955259 0.0955259 0.1524399 0.1593179 0.1593179 :EIG00026: 0.2854116 0.2878807 0.3305956 0.3456059 0.3456059 :EIG00031: 0.3796422 0.4271950 0.5278599 0.5278599 0.5880431 :EIG00036: 0.7364445 0.7983578 0.8923324 0.8923324 0.9150024 :EIG00041: 1.2863635 1.3448367 1.3572821 1.3695053 1.3755283 :EIG00046: 1.3796354 1.3796354 1.4297724 1.4671920 1.4671920 :EIG00051: 1.5864338 1.5864338 1.6774047 1.7094415 1.8899897 :EIG00056: 1.9657964 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082676 0.146919 2.00000000 :BAN00023: 23 0.101153 0.159725 2.00000000 :BAN00024: 24 0.121922 0.179537 2.00000000 :BAN00025: 25 0.157511 0.241836 2.00000000 :BAN00026: 26 0.202987 0.289250 2.00000000 :BAN00027: 27 0.223885 0.300973 2.00000000 :BAN00028: 28 0.226075 0.330596 1.99920291 :BAN00029: 29 0.270053 0.359456 1.92623696 :BAN00030: 30 0.270053 0.359456 1.85899403 :BAN00031: 31 0.307441 0.454424 0.11882003 :BAN00032: 32 0.307706 0.455630 0.09674608 :BAN00033: 33 0.393959 0.527860 0.00000000 :BAN00034: 34 0.393959 0.527860 0.00000000 :BAN00035: 35 0.588043 0.851770 0.00000000 :BAN00036: 36 0.695212 0.862269 0.00000000 :BAN00037: 37 0.771470 0.970859 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83034 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42130 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049339 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1833 0.0345 2.1280 4.3100 0.0000 1.3834 1.2369 1.2384 2.3246 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1033 6.1271 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.570399 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643521 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0437 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0782 2.1690 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.468577 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.165742711 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5276068024 = 26.1890351075 sum_i Sigma_oo(i)*n(i)/2= 81.9482954446 *n/2= 81.9816313465 :EORB -0.654729589208 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460166709 Ry :2S 001: 2S -59.384685006 Ry :2PP001: 2P* -51.086830459 Ry :2P 001: 2P -50.169413798 Ry :3S 001: 3S -6.055560602 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.761 0.000 0.000 -1422.761 :1S 002: 1S -918.028446918 Ry :2S 002: 2S -117.294121963 Ry :2PP002: 2P* -105.141719882 Ry :2P 002: 2P -102.072338011 Ry :3S 002: 3S -14.906850373 Ry :3PP002: 3P* -10.751548064 Ry :3P 002: 3P -10.319987046 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800249 0.000000 14883.075589 14888.875837 :RTO002: 2 54.280081 0.000000 39112.309588 39166.589669 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142379 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484053 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431242 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166213 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485205 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431689 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003126 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000418 :DIS : CHARGE DISTANCE ( 0.0003126 for atom 1 spin 1) 0.0001772 :BIG check (qbig,qrms,qtot) 0.104D-03 0.158D-03 0.177D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77570 DISTAN 0.264D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.166D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.299D+01 :INFO : Block 2 0.628D+00 :INFO : Block 3 0.168D+01 :INFO : Dynamic rescale 0.478D+01 :INFO : Number of Memory Steps 8 Skipping 433 :INFO : Reduction 0.6121 Expected 0.0591 Next 0.1499 All 0.6172 :INFO : Bounds 0.834D-01 0.200D+00 0.667D+00 0.834D-01 :DIRM : MEMORY 8/8 RESCALE 4.776 RED 0.612 PRED 0.059 NEXT 0.150 :INFO : DMIXM and Projections 0.834D-01 0.150D+00 :DIRP : |BROYD|= 0.491D-03 |PRATT|= 0.531D-04 ANGLE= 26.0 DEGREES :DIRB : |BROYD|= 0.132D-02 |PRATT|= 0.269D-03 ANGLE= 37.5 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167552 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485136 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431088 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628126 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.977 0.000 0.000 366.977 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.977 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.977000000 partial forces ------- FeSe.scf0 -------- --------- :ITE457:457. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.48507 *10**21 V / m**2 V20 TOT/SRF= 0.42009 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24254 0.00000 0.00000 -0.24254 0.00000 0.00000 0.00000 -0.24254 0.00000 0.00000 -0.24254 0.00000 0.00000 0.00000 0.48507 0.00000 0.00000 0.48507 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.43669 *10**21 V / m**2 V20 TOT/SRF= -3.84228 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21834 0.00000 0.00000 2.21834 0.00000 0.00000 0.00000 2.21834 0.00000 0.00000 2.21834 0.00000 0.00000 0.00000 -4.43669 0.00000 0.00000 -4.43669 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.292 0.000 0.000 1789.292 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486769E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486769E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460580E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460580E-03 :DEN : DENSITY INTEGRALS = -6223.869951 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65654 0.65094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42488 -0.65654 -0.76834 v5,v5c,v5x 0.17180 0.65094 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75322 -0.67782 v5,v5c,v5x 0.07541 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693161 -3.5693161 -3.5608408 -3.5608408 -3.5575034 :EIG00006: -3.5556223 -3.1244335 -3.1243730 -3.1239245 -3.1239036 :EIG00011: -3.1234254 -3.1234254 -3.1233778 -3.1233778 -3.1226889 :EIG00016: -3.1226456 -0.6613442 -0.5701452 -0.0390345 0.0791137 :EIG00021: 0.0955067 0.0955067 0.1524299 0.1593053 0.1593053 :EIG00026: 0.2853709 0.2878413 0.3305736 0.3455746 0.3455746 :EIG00031: 0.3796183 0.4271782 0.5278297 0.5278297 0.5880431 :EIG00036: 0.7364355 0.7983433 0.8923346 0.8923346 0.9149914 :EIG00041: 1.2863456 1.3448269 1.3572734 1.3694946 1.3755266 :EIG00046: 1.3796462 1.3796462 1.4297728 1.4671797 1.4671797 :EIG00051: 1.5864188 1.5864188 1.6774049 1.7094352 1.8899895 :EIG00056: 1.9657857 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082658 0.146908 2.00000000 :BAN00023: 23 0.101142 0.159714 2.00000000 :BAN00024: 24 0.121907 0.179523 2.00000000 :BAN00025: 25 0.157499 0.241817 2.00000000 :BAN00026: 26 0.202961 0.289209 2.00000000 :BAN00027: 27 0.223875 0.300936 2.00000000 :BAN00028: 28 0.226057 0.330574 1.99917683 :BAN00029: 29 0.270021 0.359429 1.92624362 :BAN00030: 30 0.270021 0.359429 1.85901403 :BAN00031: 31 0.307402 0.454398 0.11882946 :BAN00032: 32 0.307667 0.455604 0.09673607 :BAN00033: 33 0.393926 0.527830 0.00000000 :BAN00034: 34 0.393926 0.527830 0.00000000 :BAN00035: 35 0.588043 0.851766 0.00000000 :BAN00036: 36 0.695196 0.862260 0.00000000 :BAN00037: 37 0.771459 0.970851 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83032 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42127 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049447 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1834 0.0345 2.1280 4.3100 0.0000 1.3834 1.2369 1.2383 2.3248 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1033 6.1273 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.562524 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643518 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7442 1.4393 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0781 2.1690 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.468652 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167264221 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5276068024 = 26.1890351075 sum_i Sigma_oo(i)*n(i)/2= 81.9482954446 *n/2= 81.9816313465 :EORB -0.654729589208 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460237013 Ry :2S 001: 2S -59.384768457 Ry :2PP001: 2P* -51.086913025 Ry :2P 001: 2P -50.169496427 Ry :3S 001: 3S -6.055609012 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.566 0.000 0.000 -1422.566 :1S 002: 1S -918.028468007 Ry :2S 002: 2S -117.294139665 Ry :2PP002: 2P* -105.141737770 Ry :2P 002: 2P -102.072355872 Ry :3S 002: 3S -14.906875695 Ry :3PP002: 3P* -10.751573407 Ry :3P 002: 3P -10.320012552 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800005 0.000000 14883.076673 14888.876678 :RTO002: 2 54.280367 0.000000 39112.309715 39166.590082 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140282 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485133 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431210 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167552 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485136 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431088 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000214 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000157 :DIS : CHARGE DISTANCE ( 0.0000214 for atom 1 spin 1) 0.0000185 :BIG check (qbig,qrms,qtot) 0.713D-05 0.133D-04 0.185D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77569 DISTAN 0.935D-04 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.165D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.270D+01 :INFO : Block 2 0.643D+00 :INFO : Block 3 0.150D+01 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 434 :INFO : Reduction 0.2602 Expected 0.1499 Next 0.7197 All 0.1163 :INFO : Bounds 0.167D+00 0.200D+00 0.139D+00 0.139D+00 :DIRM : MEMORY 8/8 RESCALE 4.261 RED 0.260 PRED 0.150 NEXT 0.720 :INFO : DMIXM and Projections 0.139D+00 0.720D+00 :DIRP : |BROYD|= 0.693D-04 |PRATT|= 0.280D-04 ANGLE= 28.2 DEGREES :DIRB : |BROYD|= 0.123D-03 |PRATT|= 0.518D-04 ANGLE= 29.4 DEGREES MSEC1 MIXING SCHEME WITH 0.139 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167389 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485162 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431143 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.628152 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.726 0.000 0.000 366.726 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.726 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.726000000 partial forces ------- FeSe.scf0 -------- --------- :ITE458:458. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.48346 *10**21 V / m**2 V20 TOT/SRF= 0.41869 -0.05016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24173 0.00000 0.00000 -0.24173 0.00000 0.00000 0.00000 -0.24173 0.00000 0.00000 -0.24173 0.00000 0.00000 0.00000 0.48346 0.00000 0.00000 0.48346 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.43770 *10**21 V / m**2 V20 TOT/SRF= -3.84316 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21885 0.00000 0.00000 2.21885 0.00000 0.00000 0.00000 2.21885 0.00000 0.00000 2.21885 0.00000 0.00000 0.00000 -4.43770 0.00000 0.00000 -4.43770 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.485 0.000 0.000 1789.485 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486141E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486141E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460627E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460627E-03 :DEN : DENSITY INTEGRALS = -6223.870025 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65655 0.65095 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42489 -0.65655 -0.76834 v5,v5c,v5x 0.17181 0.65095 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75322 -0.67782 v5,v5c,v5x 0.07541 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693178 -3.5693178 -3.5608424 -3.5608424 -3.5575033 :EIG00006: -3.5556221 -3.1244321 -3.1243716 -3.1239231 -3.1239022 :EIG00011: -3.1234238 -3.1234238 -3.1233763 -3.1233763 -3.1226873 :EIG00016: -3.1226440 -0.6613442 -0.5701447 -0.0390354 0.0791112 :EIG00021: 0.0955055 0.0955055 0.1524260 0.1593049 0.1593049 :EIG00026: 0.2853703 0.2878415 0.3305708 0.3455735 0.3455735 :EIG00031: 0.3796156 0.4271801 0.5278307 0.5278307 0.5880424 :EIG00036: 0.7364345 0.7983428 0.8923330 0.8923330 0.9149912 :EIG00041: 1.2863470 1.3448278 1.3572735 1.3694950 1.3755266 :EIG00046: 1.3796431 1.3796431 1.4297718 1.4671811 1.4671811 :EIG00051: 1.5864206 1.5864206 1.6774076 1.7094344 1.8899910 :EIG00056: 1.9657850 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082657 0.146908 2.00000000 :BAN00023: 23 0.101141 0.159710 2.00000000 :BAN00024: 24 0.121906 0.179522 2.00000000 :BAN00025: 25 0.157498 0.241814 2.00000000 :BAN00026: 26 0.202959 0.289209 2.00000000 :BAN00027: 27 0.223872 0.300937 2.00000000 :BAN00028: 28 0.226054 0.330571 1.99918339 :BAN00029: 29 0.270019 0.359427 1.92624103 :BAN00030: 30 0.270019 0.359427 1.85901593 :BAN00031: 31 0.307400 0.454398 0.11882544 :BAN00032: 32 0.307666 0.455604 0.09673422 :BAN00033: 33 0.393925 0.527831 0.00000000 :BAN00034: 34 0.393925 0.527831 0.00000000 :BAN00035: 35 0.588042 0.851765 0.00000000 :BAN00036: 36 0.695197 0.862261 0.00000000 :BAN00037: 37 0.771459 0.970850 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83032 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42130 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049556 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1836 0.0345 2.1280 4.3099 0.0000 1.3857 1.2356 1.2378 2.3245 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0518 0.3906 0.1035 6.1275 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.454778 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643503 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7441 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0996 0.0618 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.452199 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167154792 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5384283417 = 26.1905757437 sum_i Sigma_oo(i)*n(i)/2= 81.9584027472 *n/2= 82.0086445541 :EORB -0.657109720764 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460230892 Ry :2S 001: 2S -59.384764463 Ry :2PP001: 2P* -51.086908685 Ry :2P 001: 2P -50.169492119 Ry :3S 001: 3S -6.055609806 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.663 0.000 0.000 -1422.663 :1S 002: 1S -918.028469901 Ry :2S 002: 2S -117.294140867 Ry :2PP002: 2P* -105.141739138 Ry :2P 002: 2P -102.072357218 Ry :3S 002: 3S -14.906874194 Ry :3PP002: 3P* -10.751571905 Ry :3P 002: 3P -10.320011001 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800331 0.000000 14883.076233 14888.876564 :RTO002: 2 54.279959 0.000000 39112.309607 39166.589566 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138410 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486225 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431055 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167389 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485162 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431143 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001652 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000086 :DIS : CHARGE DISTANCE ( 0.0001652 for atom 1 spin 1) 0.0000869 :BIG check (qbig,qrms,qtot) 0.551D-04 0.827D-04 0.869D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77567 DISTAN 0.812D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.377D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.267D+01 :INFO : Block 2 0.638D+00 :INFO : Block 3 0.157D+01 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 435 :INFO : Reduction 17.2892 Expected 0.7197 Next 0.0407 All 19.8384 :INFO : Bounds 0.695D-01 0.200D+00 0.246D+01 0.695D-01 :DIRM : MEMORY 8/8 RESCALE 4.227 RED 17.289 PRED 0.720 NEXT 0.041 :INFO : DMIXM and Projections 0.695D-01 0.407D-01 :DIRP : |BROYD|= 0.423D-04 |PRATT|= 0.121D-03 ANGLE= 102.6 DEGREES :DIRB : |BROYD|= 0.702D-04 |PRATT|= 0.512D-03 ANGLE= 60.2 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167415 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485150 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431142 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.630412 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.822 0.000 0.000 366.822 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.822 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.822000000 partial forces ------- FeSe.scf0 -------- --------- :ITE459:459. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31469E+00 :EFG001: EFG = 0.48421 *10**21 V / m**2 V20 TOT/SRF= 0.41934 -0.05016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24211 0.00000 0.00000 -0.24211 0.00000 0.00000 0.00000 -0.24211 0.00000 0.00000 -0.24211 0.00000 0.00000 0.00000 0.48421 0.00000 0.00000 0.48421 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.43735 *10**21 V / m**2 V20 TOT/SRF= -3.84285 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21867 0.00000 0.00000 2.21867 0.00000 0.00000 0.00000 2.21867 0.00000 0.00000 2.21867 0.00000 0.00000 0.00000 -4.43735 0.00000 0.00000 -4.43735 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.408 0.000 0.000 1789.408 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486650E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486650E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460580E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460580E-03 :DEN : DENSITY INTEGRALS = -6223.870134 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65655 0.65094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42489 -0.65655 -0.76834 v5,v5c,v5x 0.17181 0.65094 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07541 0.75322 -0.67782 v5,v5c,v5x 0.07541 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693161 -3.5693161 -3.5608407 -3.5608407 -3.5575007 :EIG00006: -3.5556195 -3.1244316 -3.1243711 -3.1239226 -3.1239017 :EIG00011: -3.1234233 -3.1234233 -3.1233758 -3.1233758 -3.1226868 :EIG00016: -3.1226435 -0.6613437 -0.5701443 -0.0390345 0.0791126 :EIG00021: 0.0955069 0.0955069 0.1524281 0.1593057 0.1593057 :EIG00026: 0.2853724 0.2878431 0.3305726 0.3455753 0.3455753 :EIG00031: 0.3796174 0.4271798 0.5278313 0.5278313 0.5880428 :EIG00036: 0.7364352 0.7983439 0.8923339 0.8923339 0.9149920 :EIG00041: 1.2863471 1.3448278 1.3572739 1.3694952 1.3755267 :EIG00046: 1.3796445 1.3796445 1.4297725 1.4671809 1.4671809 :EIG00051: 1.5864203 1.5864203 1.6774058 1.7094352 1.8899900 :EIG00056: 1.9657857 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082658 0.146908 2.00000000 :BAN00023: 23 0.101142 0.159712 2.00000000 :BAN00024: 24 0.121907 0.179523 2.00000000 :BAN00025: 25 0.157499 0.241816 2.00000000 :BAN00026: 26 0.202961 0.289211 2.00000000 :BAN00027: 27 0.223874 0.300938 2.00000000 :BAN00028: 28 0.226057 0.330573 1.99918320 :BAN00029: 29 0.270021 0.359429 1.92624123 :BAN00030: 30 0.270021 0.359429 1.85901345 :BAN00031: 31 0.307402 0.454399 0.11882671 :BAN00032: 32 0.307668 0.455605 0.09673541 :BAN00033: 33 0.393927 0.527831 0.00000000 :BAN00034: 34 0.393927 0.527831 0.00000000 :BAN00035: 35 0.588043 0.851766 0.00000000 :BAN00036: 36 0.695197 0.862261 0.00000000 :BAN00037: 37 0.771460 0.970851 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83032 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42130 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049544 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4379 6.1836 0.0345 2.1280 4.3099 0.0000 1.3857 1.2356 1.2378 2.3245 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0518 0.3906 0.1035 6.1274 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.455111 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643510 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7441 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0996 0.0618 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.452310 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167085118 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5384283417 = 26.1905757437 sum_i Sigma_oo(i)*n(i)/2= 81.9584027472 *n/2= 82.0086445541 :EORB -0.657109720764 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460232092 Ry :2S 001: 2S -59.384764147 Ry :2PP001: 2P* -51.086908582 Ry :2P 001: 2P -50.169491997 Ry :3S 001: 3S -6.055607816 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.624 0.000 0.000 -1422.624 :1S 002: 1S -918.028468379 Ry :2S 002: 2S -117.294139544 Ry :2PP002: 2P* -105.141737769 Ry :2P 002: 2P -102.072355854 Ry :3S 002: 3S -14.906873679 Ry :3PP002: 3P* -10.751571394 Ry :3P 002: 3P -10.320010506 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800313 0.000000 14883.076487 14888.876800 :RTO002: 2 54.279946 0.000000 39112.309690 39166.589636 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138513 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486106 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431123 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167415 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485150 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431142 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001594 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000082 :DIS : CHARGE DISTANCE ( 0.0001594 for atom 1 spin 1) 0.0000838 :BIG check (qbig,qrms,qtot) 0.531D-04 0.798D-04 0.838D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77569 DISTAN 0.817D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.374D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.262D+01 :INFO : Block 2 0.635D+00 :INFO : Block 3 0.163D+01 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 436 :INFO : Reduction 0.9990 Expected 0.0407 Next 0.0253 All 0.9927 :INFO : Bounds 0.700D-01 0.200D+00 0.395D+01 0.700D-01 :DIRM : MEMORY 8/8 RESCALE 4.163 RED 0.999 PRED 0.041 NEXT 0.025 :INFO : DMIXM and Projections 0.700D-01 0.253D-01 :DIRP : |BROYD|= 0.102D-03 |PRATT|= 0.120D-03 ANGLE= 77.9 DEGREES :DIRB : |BROYD|= 0.180D-03 |PRATT|= 0.512D-03 ANGLE= 122.0 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167339 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485196 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431134 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.630409 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.784 0.000 0.000 366.784 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.784 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.784000000 partial forces ------- FeSe.scf0 -------- --------- :ITE460:460. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.48245 *10**21 V / m**2 V20 TOT/SRF= 0.41781 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24122 0.00000 0.00000 -0.24122 0.00000 0.00000 0.00000 -0.24122 0.00000 0.00000 -0.24122 0.00000 0.00000 0.00000 0.48245 0.00000 0.00000 0.48245 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.43821 *10**21 V / m**2 V20 TOT/SRF= -3.84360 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21910 0.00000 0.00000 2.21910 0.00000 0.00000 0.00000 2.21910 0.00000 0.00000 2.21910 0.00000 0.00000 0.00000 -4.43821 0.00000 0.00000 -4.43821 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.546 0.000 0.000 1789.546 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485455E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5485455E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460684E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460684E-03 :DEN : DENSITY INTEGRALS = -6223.870011 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65655 0.65095 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42489 -0.65655 -0.76834 v5,v5c,v5x 0.17181 0.65095 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693165 -3.5693165 -3.5608411 -3.5608411 -3.5575041 :EIG00006: -3.5556229 -3.1244336 -3.1243731 -3.1239247 -3.1239038 :EIG00011: -3.1234254 -3.1234254 -3.1233778 -3.1233778 -3.1226888 :EIG00016: -3.1226455 -0.6613450 -0.5701454 -0.0390363 0.0791108 :EIG00021: 0.0955048 0.0955048 0.1524260 0.1593043 0.1593043 :EIG00026: 0.2853697 0.2878412 0.3305717 0.3455731 0.3455731 :EIG00031: 0.3796166 0.4271805 0.5278307 0.5278307 0.5880421 :EIG00036: 0.7364348 0.7983420 0.8923321 0.8923321 0.9149902 :EIG00041: 1.2863469 1.3448278 1.3572728 1.3694949 1.3755265 :EIG00046: 1.3796418 1.3796418 1.4297707 1.4671813 1.4671813 :EIG00051: 1.5864210 1.5864210 1.6774104 1.7094337 1.8899925 :EIG00056: 1.9657847 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082656 0.146907 2.00000000 :BAN00023: 23 0.101141 0.159710 2.00000000 :BAN00024: 24 0.121905 0.179522 2.00000000 :BAN00025: 25 0.157498 0.241814 2.00000000 :BAN00026: 26 0.202959 0.289208 2.00000000 :BAN00027: 27 0.223872 0.300937 2.00000000 :BAN00028: 28 0.226054 0.330572 1.99917838 :BAN00029: 29 0.270019 0.359427 1.92624298 :BAN00030: 30 0.270019 0.359427 1.85901839 :BAN00031: 31 0.307400 0.454398 0.11882589 :BAN00032: 32 0.307665 0.455604 0.09673436 :BAN00033: 33 0.393925 0.527831 0.00000000 :BAN00034: 34 0.393925 0.527831 0.00000000 :BAN00035: 35 0.588042 0.851764 0.00000000 :BAN00036: 36 0.695198 0.862261 0.00000000 :BAN00037: 37 0.771459 0.970850 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83032 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42130 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049555 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1836 0.0345 2.1280 4.3099 0.0000 1.3857 1.2356 1.2378 2.3245 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0518 0.3906 0.1035 6.1275 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.454145 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643502 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7441 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0996 0.0618 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.452180 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167190761 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5384283417 = 26.1905757437 sum_i Sigma_oo(i)*n(i)/2= 81.9584027472 *n/2= 82.0086445541 :EORB -0.657109720764 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460225159 Ry :2S 001: 2S -59.384760337 Ry :2PP001: 2P* -51.086904306 Ry :2P 001: 2P -50.169487763 Ry :3S 001: 3S -6.055609058 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.692 0.000 0.000 -1422.692 :1S 002: 1S -918.028472221 Ry :2S 002: 2S -117.294143232 Ry :2PP002: 2P* -105.141741516 Ry :2P 002: 2P -102.072359593 Ry :3S 002: 3S -14.906875781 Ry :3PP002: 3P* -10.751573482 Ry :3P 002: 3P -10.320012558 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800346 0.000000 14883.075837 14888.876183 :RTO002: 2 54.279985 0.000000 39112.309473 39166.589459 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138428 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486222 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431049 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167339 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485196 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431134 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001578 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000074 :DIS : CHARGE DISTANCE ( 0.0001578 for atom 1 spin 1) 0.0000826 :BIG check (qbig,qrms,qtot) 0.526D-04 0.790D-04 0.826D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77565 DISTAN 0.807D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.381D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.257D+01 :INFO : Block 2 0.632D+00 :INFO : Block 3 0.169D+01 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 437 :INFO : Reduction 1.0025 Expected 0.0253 Next 0.0199 All 1.0158 :INFO : Bounds 0.689D-01 0.200D+00 0.502D+01 0.689D-01 :DIRM : MEMORY 8/8 RESCALE 4.107 RED 1.003 PRED 0.025 NEXT 0.020 :INFO : DMIXM and Projections 0.689D-01 0.199D-01 :DIRP : |BROYD|= 0.459D-04 |PRATT|= 0.115D-03 ANGLE= 88.9 DEGREES :DIRB : |BROYD|= 0.104D-03 |PRATT|= 0.512D-03 ANGLE= 132.0 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167364 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485221 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431097 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.630411 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.854 0.000 0.000 366.854 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.854 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.854000000 partial forces ------- FeSe.scf0 -------- --------- :ITE461:461. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.48202 *10**21 V / m**2 V20 TOT/SRF= 0.41744 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24101 0.00000 0.00000 -0.24101 0.00000 0.00000 0.00000 -0.24101 0.00000 0.00000 -0.24101 0.00000 0.00000 0.00000 0.48202 0.00000 0.00000 0.48202 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.43834 *10**21 V / m**2 V20 TOT/SRF= -3.84372 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21917 0.00000 0.00000 2.21917 0.00000 0.00000 0.00000 2.21917 0.00000 0.00000 2.21917 0.00000 0.00000 0.00000 -4.43834 0.00000 0.00000 -4.43834 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.554 0.000 0.000 1789.554 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484866E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484866E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460744E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460744E-03 :DEN : DENSITY INTEGRALS = -6223.869870 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65655 0.65095 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42489 -0.65655 -0.76834 v5,v5c,v5x 0.17181 0.65095 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693160 -3.5693160 -3.5608406 -3.5608406 -3.5575069 :EIG00006: -3.5556257 -3.1244359 -3.1243754 -3.1239270 -3.1239061 :EIG00011: -3.1234277 -3.1234277 -3.1233802 -3.1233802 -3.1226911 :EIG00016: -3.1226478 -0.6613460 -0.5701466 -0.0390371 0.0791108 :EIG00021: 0.0955037 0.0955037 0.1524265 0.1593034 0.1593034 :EIG00026: 0.2853679 0.2878396 0.3305725 0.3455720 0.3455720 :EIG00031: 0.3796174 0.4271800 0.5278296 0.5278296 0.5880418 :EIG00036: 0.7364352 0.7983408 0.8923318 0.8923318 0.9149889 :EIG00041: 1.2863460 1.3448274 1.3572719 1.3694943 1.3755264 :EIG00046: 1.3796415 1.3796415 1.4297699 1.4671808 1.4671808 :EIG00051: 1.5864205 1.5864205 1.6774126 1.7094330 1.8899936 :EIG00056: 1.9657843 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082655 0.146907 2.00000000 :BAN00023: 23 0.101140 0.159710 2.00000000 :BAN00024: 24 0.121904 0.179521 2.00000000 :BAN00025: 25 0.157497 0.241814 2.00000000 :BAN00026: 26 0.202958 0.289206 2.00000000 :BAN00027: 27 0.223871 0.300936 2.00000000 :BAN00028: 28 0.226053 0.330573 1.99917113 :BAN00029: 29 0.270018 0.359426 1.92624570 :BAN00030: 30 0.270018 0.359426 1.85902115 :BAN00031: 31 0.307399 0.454397 0.11882747 :BAN00032: 32 0.307664 0.455603 0.09673455 :BAN00033: 33 0.393924 0.527830 0.00000000 :BAN00034: 34 0.393924 0.527830 0.00000000 :BAN00035: 35 0.588042 0.851763 0.00000000 :BAN00036: 36 0.695198 0.862260 0.00000000 :BAN00037: 37 0.771459 0.970850 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83032 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42130 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049556 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1836 0.0345 2.1280 4.3099 0.0000 1.3857 1.2355 1.2378 2.3245 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0518 0.3906 0.1035 6.1275 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.453164 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643504 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7441 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0996 0.0618 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.452219 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167265371 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5384283417 = 26.1905757437 sum_i Sigma_oo(i)*n(i)/2= 81.9584027472 *n/2= 82.0086445541 :EORB -0.657109720764 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460223290 Ry :2S 001: 2S -59.384759860 Ry :2PP001: 2P* -51.086903645 Ry :2P 001: 2P -50.169487119 Ry :3S 001: 3S -6.055609692 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.695 0.000 0.000 -1422.695 :1S 002: 1S -918.028474253 Ry :2S 002: 2S -117.294145409 Ry :2PP002: 2P* -105.141743665 Ry :2P 002: 2P -102.072361746 Ry :3S 002: 3S -14.906878168 Ry :3PP002: 3P* -10.751575860 Ry :3P 002: 3P -10.320014935 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800345 0.000000 14883.075587 14888.875932 :RTO002: 2 54.280018 0.000000 39112.309368 39166.589386 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138389 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486223 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431067 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167364 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485221 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431097 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001622 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000032 :DIS : CHARGE DISTANCE ( 0.0001622 for atom 1 spin 1) 0.0000827 :BIG check (qbig,qrms,qtot) 0.541D-04 0.811D-04 0.827D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77563 DISTAN 0.808D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.386D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.253D+01 :INFO : Block 2 0.629D+00 :INFO : Block 3 0.177D+01 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 438 :INFO : Reduction 1.0073 Expected 0.0199 Next 0.0196 All 1.0133 :INFO : Bounds 0.680D-01 0.200D+00 0.510D+01 0.680D-01 :DIRM : MEMORY 8/8 RESCALE 4.055 RED 1.007 PRED 0.020 NEXT 0.020 :INFO : DMIXM and Projections 0.680D-01 0.196D-01 :DIRP : |BROYD|= 0.350D-06 |PRATT|= 0.112D-03 ANGLE= 88.8 DEGREES :DIRB : |BROYD|= 0.779D-06 |PRATT|= 0.511D-03 ANGLE= 47.1 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167364 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485221 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431097 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.630411 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.859 0.000 0.000 366.859 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.859 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.859000000 partial forces ------- FeSe.scf0 -------- --------- :ITE462:462. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.48202 *10**21 V / m**2 V20 TOT/SRF= 0.41744 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24101 0.00000 0.00000 -0.24101 0.00000 0.00000 0.00000 -0.24101 0.00000 0.00000 -0.24101 0.00000 0.00000 0.00000 0.48202 0.00000 0.00000 0.48202 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.43834 *10**21 V / m**2 V20 TOT/SRF= -3.84371 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21917 0.00000 0.00000 2.21917 0.00000 0.00000 0.00000 2.21917 0.00000 0.00000 2.21917 0.00000 0.00000 0.00000 -4.43834 0.00000 0.00000 -4.43834 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.553 0.000 0.000 1789.553 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484870E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484870E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460744E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460744E-03 :DEN : DENSITY INTEGRALS = -6223.869871 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65655 0.65095 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42489 -0.65655 -0.76834 v5,v5c,v5x 0.17181 0.65095 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693160 -3.5693160 -3.5608406 -3.5608406 -3.5575069 :EIG00006: -3.5556257 -3.1244359 -3.1243754 -3.1239270 -3.1239061 :EIG00011: -3.1234277 -3.1234277 -3.1233802 -3.1233802 -3.1226911 :EIG00016: -3.1226478 -0.6613460 -0.5701466 -0.0390371 0.0791108 :EIG00021: 0.0955038 0.0955038 0.1524265 0.1593034 0.1593034 :EIG00026: 0.2853680 0.2878396 0.3305725 0.3455720 0.3455720 :EIG00031: 0.3796174 0.4271800 0.5278296 0.5278296 0.5880418 :EIG00036: 0.7364352 0.7983408 0.8923318 0.8923318 0.9149890 :EIG00041: 1.2863459 1.3448274 1.3572719 1.3694943 1.3755264 :EIG00046: 1.3796416 1.3796416 1.4297699 1.4671808 1.4671808 :EIG00051: 1.5864205 1.5864205 1.6774126 1.7094330 1.8899936 :EIG00056: 1.9657843 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082655 0.146907 2.00000000 :BAN00023: 23 0.101140 0.159711 2.00000000 :BAN00024: 24 0.121904 0.179521 2.00000000 :BAN00025: 25 0.157497 0.241814 2.00000000 :BAN00026: 26 0.202958 0.289206 2.00000000 :BAN00027: 27 0.223871 0.300936 2.00000000 :BAN00028: 28 0.226053 0.330573 1.99917116 :BAN00029: 29 0.270018 0.359426 1.92624569 :BAN00030: 30 0.270018 0.359426 1.85902113 :BAN00031: 31 0.307399 0.454397 0.11882748 :BAN00032: 32 0.307664 0.455603 0.09673455 :BAN00033: 33 0.393924 0.527830 0.00000000 :BAN00034: 34 0.393924 0.527830 0.00000000 :BAN00035: 35 0.588042 0.851763 0.00000000 :BAN00036: 36 0.695198 0.862260 0.00000000 :BAN00037: 37 0.771459 0.970850 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83032 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42130 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049553 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1836 0.0345 2.1280 4.3099 0.0000 1.3857 1.2355 1.2378 2.3245 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0518 0.3906 0.1035 6.1275 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.453156 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643504 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7441 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0996 0.0618 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.452213 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999994 :SUM : SUM OF EIGENVALUES = -103.167266959 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5384283417 = 26.1905757437 sum_i Sigma_oo(i)*n(i)/2= 81.9584027472 *n/2= 82.0086445541 :EORB -0.657109720764 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460223310 Ry :2S 001: 2S -59.384759871 Ry :2PP001: 2P* -51.086903658 Ry :2P 001: 2P -50.169487131 Ry :3S 001: 3S -6.055609686 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.694 0.000 0.000 -1422.694 :1S 002: 1S -918.028474246 Ry :2S 002: 2S -117.294145401 Ry :2PP002: 2P* -105.141743656 Ry :2P 002: 2P -102.072361738 Ry :3S 002: 3S -14.906878162 Ry :3PP002: 3P* -10.751575854 Ry :3P 002: 3P -10.320014929 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800344 0.000000 14883.075588 14888.875932 :RTO002: 2 54.280018 0.000000 39112.309368 39166.589386 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138383 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486198 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431065 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99729 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167364 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485221 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431097 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001607 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000033 :DIS : CHARGE DISTANCE ( 0.0001607 for atom 1 spin 1) 0.0000820 :BIG check (qbig,qrms,qtot) 0.536D-04 0.804D-04 0.820D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77563 DISTAN 0.807D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.386D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.249D+01 :INFO : Block 2 0.626D+00 :INFO : Block 3 0.186D+01 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 439 :INFO : Reduction 0.9997 Expected 0.0196 Next 0.0194 All 0.9996 :INFO : Bounds 0.680D-01 0.200D+00 0.516D+01 0.680D-01 :DIRM : MEMORY 8/8 RESCALE 4.006 RED 1.000 PRED 0.020 NEXT 0.019 :INFO : DMIXM and Projections 0.680D-01 0.194D-01 :DIRP : |BROYD|= 0.294D-05 |PRATT|= 0.111D-03 ANGLE= 87.7 DEGREES :DIRB : |BROYD|= 0.707D-05 |PRATT|= 0.511D-03 ANGLE= 62.0 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167372 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485217 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431098 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.630413 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.859 0.000 0.000 366.859 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.859 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.859000000 partial forces ------- FeSe.scf0 -------- --------- :ITE463:463. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.48204 *10**21 V / m**2 V20 TOT/SRF= 0.41746 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24102 0.00000 0.00000 -0.24102 0.00000 0.00000 0.00000 -0.24102 0.00000 0.00000 -0.24102 0.00000 0.00000 0.00000 0.48204 0.00000 0.00000 0.48204 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.43832 *10**21 V / m**2 V20 TOT/SRF= -3.84370 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21916 0.00000 0.00000 2.21916 0.00000 0.00000 0.00000 2.21916 0.00000 0.00000 2.21916 0.00000 0.00000 0.00000 -4.43832 0.00000 0.00000 -4.43832 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.556 0.000 0.000 1789.556 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484887E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484887E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460743E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460743E-03 :DEN : DENSITY INTEGRALS = -6223.869851 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65655 0.65095 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42489 -0.65655 -0.76834 v5,v5c,v5x 0.17181 0.65095 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693165 -3.5693165 -3.5608412 -3.5608412 -3.5575073 :EIG00006: -3.5556261 -3.1244358 -3.1243753 -3.1239268 -3.1239060 :EIG00011: -3.1234276 -3.1234276 -3.1233800 -3.1233800 -3.1226910 :EIG00016: -3.1226477 -0.6613460 -0.5701465 -0.0390371 0.0791106 :EIG00021: 0.0955036 0.0955036 0.1524261 0.1593034 0.1593034 :EIG00026: 0.2853677 0.2878394 0.3305720 0.3455717 0.3455717 :EIG00031: 0.3796169 0.4271800 0.5278295 0.5278295 0.5880418 :EIG00036: 0.7364350 0.7983407 0.8923318 0.8923318 0.9149890 :EIG00041: 1.2863460 1.3448274 1.3572719 1.3694943 1.3755264 :EIG00046: 1.3796415 1.3796415 1.4297700 1.4671808 1.4671808 :EIG00051: 1.5864205 1.5864205 1.6774125 1.7094330 1.8899936 :EIG00056: 1.9657842 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082655 0.146907 2.00000000 :BAN00023: 23 0.101140 0.159710 2.00000000 :BAN00024: 24 0.121904 0.179521 2.00000000 :BAN00025: 25 0.157497 0.241813 2.00000000 :BAN00026: 26 0.202957 0.289206 2.00000000 :BAN00027: 27 0.223871 0.300935 2.00000000 :BAN00028: 28 0.226053 0.330572 1.99917200 :BAN00029: 29 0.270017 0.359426 1.92624533 :BAN00030: 30 0.270017 0.359426 1.85902118 :BAN00031: 31 0.307398 0.454397 0.11882717 :BAN00032: 32 0.307664 0.455603 0.09673431 :BAN00033: 33 0.393924 0.527830 0.00000000 :BAN00034: 34 0.393924 0.527830 0.00000000 :BAN00035: 35 0.588042 0.851763 0.00000000 :BAN00036: 36 0.695198 0.862260 0.00000000 :BAN00037: 37 0.771459 0.970850 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83032 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42130 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049558 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1836 0.0345 2.1280 4.3099 0.0000 1.3857 1.2355 1.2378 2.3245 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0518 0.3906 0.1035 6.1275 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.453202 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643503 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7441 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0996 0.0618 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.452197 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167272436 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5384283417 = 26.1905757437 sum_i Sigma_oo(i)*n(i)/2= 81.9584027472 *n/2= 82.0086445541 :EORB -0.657109720764 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460224019 Ry :2S 001: 2S -59.384760606 Ry :2PP001: 2P* -51.086904394 Ry :2P 001: 2P -50.169487868 Ry :3S 001: 3S -6.055610176 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.696 0.000 0.000 -1422.696 :1S 002: 1S -918.028474203 Ry :2S 002: 2S -117.294145309 Ry :2PP002: 2P* -105.141743572 Ry :2P 002: 2P -102.072361652 Ry :3S 002: 3S -14.906878038 Ry :3PP002: 3P* -10.751575731 Ry :3P 002: 3P -10.320014806 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800345 0.000000 14883.075603 14888.875947 :RTO002: 2 54.280017 0.000000 39112.309375 39166.589392 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138369 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486244 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431057 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167372 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485217 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431098 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001644 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000038 :DIS : CHARGE DISTANCE ( 0.0001644 for atom 1 spin 1) 0.0000841 :BIG check (qbig,qrms,qtot) 0.548D-04 0.822D-04 0.841D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77563 DISTAN 0.808D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.386D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.245D+01 :INFO : Block 2 0.624D+00 :INFO : Block 3 0.195D+01 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 440 :INFO : Reduction 1.0004 Expected 0.0194 Next 0.0202 All 1.0004 :INFO : Bounds 0.680D-01 0.200D+00 0.496D+01 0.680D-01 :DIRM : MEMORY 8/8 RESCALE 3.962 RED 1.000 PRED 0.019 NEXT 0.020 :INFO : DMIXM and Projections 0.680D-01 0.202D-01 :DIRP : |BROYD|= 0.813D-05 |PRATT|= 0.110D-03 ANGLE= 109.1 DEGREES :DIRB : |BROYD|= 0.230D-04 |PRATT|= 0.511D-03 ANGLE= 133.9 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167427 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485202 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431084 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.630412 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.860 0.000 0.000 366.860 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.860 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.860000000 partial forces ------- FeSe.scf0 -------- --------- :ITE464:464. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.48208 *10**21 V / m**2 V20 TOT/SRF= 0.41749 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24104 0.00000 0.00000 -0.24104 0.00000 0.00000 0.00000 -0.24104 0.00000 0.00000 -0.24104 0.00000 0.00000 0.00000 0.48208 0.00000 0.00000 0.48208 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.43829 *10**21 V / m**2 V20 TOT/SRF= -3.84367 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21914 0.00000 0.00000 2.21914 0.00000 0.00000 0.00000 2.21914 0.00000 0.00000 2.21914 0.00000 0.00000 0.00000 -4.43829 0.00000 0.00000 -4.43829 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.547 0.000 0.000 1789.547 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484866E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484866E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460747E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460747E-03 :DEN : DENSITY INTEGRALS = -6223.869808 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65655 0.65095 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42489 -0.65655 -0.76834 v5,v5c,v5x 0.17181 0.65095 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693170 -3.5693170 -3.5608416 -3.5608416 -3.5575084 :EIG00006: -3.5556273 -3.1244360 -3.1243755 -3.1239271 -3.1239062 :EIG00011: -3.1234278 -3.1234278 -3.1233803 -3.1233803 -3.1226912 :EIG00016: -3.1226479 -0.6613459 -0.5701465 -0.0390371 0.0791106 :EIG00021: 0.0955033 0.0955033 0.1524259 0.1593033 0.1593033 :EIG00026: 0.2853669 0.2878387 0.3305717 0.3455712 0.3455712 :EIG00031: 0.3796166 0.4271800 0.5278292 0.5278292 0.5880420 :EIG00036: 0.7364350 0.7983406 0.8923319 0.8923319 0.9149889 :EIG00041: 1.2863460 1.3448275 1.3572720 1.3694944 1.3755266 :EIG00046: 1.3796417 1.3796417 1.4297701 1.4671810 1.4671810 :EIG00051: 1.5864206 1.5864206 1.6774129 1.7094330 1.8899939 :EIG00056: 1.9657843 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082655 0.146907 2.00000000 :BAN00023: 23 0.101140 0.159710 2.00000000 :BAN00024: 24 0.121904 0.179520 2.00000000 :BAN00025: 25 0.157497 0.241813 2.00000000 :BAN00026: 26 0.202957 0.289205 2.00000000 :BAN00027: 27 0.223871 0.300935 2.00000000 :BAN00028: 28 0.226052 0.330572 1.99917126 :BAN00029: 29 0.270017 0.359425 1.92624558 :BAN00030: 30 0.270017 0.359425 1.85902206 :BAN00031: 31 0.307398 0.454397 0.11882714 :BAN00032: 32 0.307663 0.455603 0.09673396 :BAN00033: 33 0.393923 0.527829 0.00000000 :BAN00034: 34 0.393923 0.527829 0.00000000 :BAN00035: 35 0.588042 0.851763 0.00000000 :BAN00036: 36 0.695198 0.862260 0.00000000 :BAN00037: 37 0.771459 0.970849 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83031 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42129 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049561 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1836 0.0345 2.1280 4.3099 0.0000 1.3857 1.2355 1.2378 2.3245 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0518 0.3906 0.1035 6.1275 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.452990 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643502 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7441 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0996 0.0618 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.452188 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167292385 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5384283417 = 26.1905757437 sum_i Sigma_oo(i)*n(i)/2= 81.9584027472 *n/2= 82.0086445541 :EORB -0.657109720764 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460225042 Ry :2S 001: 2S -59.384761528 Ry :2PP001: 2P* -51.086905331 Ry :2P 001: 2P -50.169488803 Ry :3S 001: 3S -6.055610904 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.691 0.000 0.000 -1422.691 :1S 002: 1S -918.028473990 Ry :2S 002: 2S -117.294145260 Ry :2PP002: 2P* -105.141743492 Ry :2P 002: 2P -102.072361577 Ry :3S 002: 3S -14.906878287 Ry :3PP002: 3P* -10.751575976 Ry :3P 002: 3P -10.320015055 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800346 0.000000 14883.075554 14888.875900 :RTO002: 2 54.280025 0.000000 39112.309359 39166.589385 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138318 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486281 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431045 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167427 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485202 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431084 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001683 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000037 :DIS : CHARGE DISTANCE ( 0.0001683 for atom 1 spin 1) 0.0000860 :BIG check (qbig,qrms,qtot) 0.561D-04 0.842D-04 0.860D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77564 DISTAN 0.810D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.388D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.241D+01 :INFO : Block 2 0.621D+00 :INFO : Block 3 0.207D+01 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 441 :INFO : Reduction 1.0032 Expected 0.0202 Next 0.0120 All 1.0040 :INFO : Bounds 0.677D-01 0.200D+00 0.834D+01 0.677D-01 :DIRM : MEMORY 8/8 RESCALE 3.919 RED 1.003 PRED 0.020 NEXT 0.012 :INFO : DMIXM and Projections 0.677D-01 0.120D-01 :DIRP : |BROYD|= 0.115D-03 |PRATT|= 0.109D-03 ANGLE= 76.0 DEGREES :DIRB : |BROYD|= 0.227D-03 |PRATT|= 0.511D-03 ANGLE= 58.1 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166815 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485372 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431220 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.630413 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.856 0.000 0.000 366.856 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.856 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.856000000 partial forces ------- FeSe.scf0 -------- --------- :ITE465:465. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.48156 *10**21 V / m**2 V20 TOT/SRF= 0.41704 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24078 0.00000 0.00000 -0.24078 0.00000 0.00000 0.00000 -0.24078 0.00000 0.00000 -0.24078 0.00000 0.00000 0.00000 0.48156 0.00000 0.00000 0.48156 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.43863 *10**21 V / m**2 V20 TOT/SRF= -3.84397 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21932 0.00000 0.00000 2.21932 0.00000 0.00000 0.00000 2.21932 0.00000 0.00000 2.21932 0.00000 0.00000 0.00000 -4.43863 0.00000 0.00000 -4.43863 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.681 0.000 0.000 1789.681 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484650E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484650E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460750E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460750E-03 :DEN : DENSITY INTEGRALS = -6223.870067 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65654 0.65095 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42488 -0.65654 -0.76834 v5,v5c,v5x 0.17181 0.65095 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693144 -3.5693144 -3.5608390 -3.5608390 -3.5575007 :EIG00006: -3.5556195 -3.1244344 -3.1243739 -3.1239255 -3.1239046 :EIG00011: -3.1234261 -3.1234261 -3.1233786 -3.1233786 -3.1226895 :EIG00016: -3.1226462 -0.6613472 -0.5701475 -0.0390380 0.0791102 :EIG00021: 0.0955047 0.0955047 0.1524267 0.1593031 0.1593031 :EIG00026: 0.2853716 0.2878427 0.3305731 0.3455741 0.3455741 :EIG00031: 0.3796183 0.4271790 0.5278306 0.5278306 0.5880396 :EIG00036: 0.7364335 0.7983404 0.8923299 0.8923299 0.9149878 :EIG00041: 1.2863449 1.3448252 1.3572698 1.3694923 1.3755237 :EIG00046: 1.3796395 1.3796395 1.4297679 1.4671785 1.4671785 :EIG00051: 1.5864189 1.5864189 1.6774093 1.7094314 1.8899910 :EIG00056: 1.9657823 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082656 0.146906 2.00000000 :BAN00023: 23 0.101140 0.159711 2.00000000 :BAN00024: 24 0.121905 0.179521 2.00000000 :BAN00025: 25 0.157496 0.241815 2.00000000 :BAN00026: 26 0.202960 0.289210 2.00000000 :BAN00027: 27 0.223872 0.300938 2.00000000 :BAN00028: 28 0.226054 0.330573 1.99917584 :BAN00029: 29 0.270020 0.359428 1.92624400 :BAN00030: 30 0.270020 0.359428 1.85901572 :BAN00031: 31 0.307402 0.454398 0.11882772 :BAN00032: 32 0.307667 0.455604 0.09673673 :BAN00033: 33 0.393927 0.527831 0.00000000 :BAN00034: 34 0.393927 0.527831 0.00000000 :BAN00035: 35 0.588040 0.851762 0.00000000 :BAN00036: 36 0.695196 0.862259 0.00000000 :BAN00037: 37 0.771458 0.970849 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83032 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42130 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049534 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3857 1.2356 1.2378 2.3245 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0518 0.3906 0.1035 6.1274 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.454537 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643510 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7441 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0996 0.0618 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.452322 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167183077 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5384283417 = 26.1905757437 sum_i Sigma_oo(i)*n(i)/2= 81.9584027472 *n/2= 82.0086445541 :EORB -0.657109720764 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460217270 Ry :2S 001: 2S -59.384755665 Ry :2PP001: 2P* -51.086899218 Ry :2P 001: 2P -50.169482712 Ry :3S 001: 3S -6.055606383 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.767 0.000 0.000 -1422.767 :1S 002: 1S -918.028475886 Ry :2S 002: 2S -117.294145710 Ry :2PP002: 2P* -105.141744205 Ry :2P 002: 2P -102.072362255 Ry :3S 002: 3S -14.906876443 Ry :3PP002: 3P* -10.751574169 Ry :3P 002: 3P -10.320013226 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800340 0.000000 14883.076024 14888.876364 :RTO002: 2 54.279949 0.000000 39112.309456 39166.589405 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138705 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486007 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431125 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166815 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485372 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431220 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001447 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000083 :DIS : CHARGE DISTANCE ( 0.0001447 for atom 1 spin 1) 0.0000765 :BIG check (qbig,qrms,qtot) 0.482D-04 0.725D-04 0.765D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77555 DISTAN 0.793D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.376D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.238D+01 :INFO : Block 2 0.619D+00 :INFO : Block 3 0.216D+01 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 442 :INFO : Reduction 0.9749 Expected 0.0120 Next 0.0154 All 0.9707 :INFO : Bounds 0.698D-01 0.200D+00 0.650D+01 0.698D-01 :DIRM : MEMORY 8/8 RESCALE 3.874 RED 0.975 PRED 0.012 NEXT 0.015 :INFO : DMIXM and Projections 0.698D-01 0.154D-01 :DIRP : |BROYD|= 0.390D-04 |PRATT|= 0.108D-03 ANGLE= 96.0 DEGREES :DIRB : |BROYD|= 0.663D-04 |PRATT|= 0.510D-03 ANGLE= 106.6 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167022 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485309 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431179 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.630405 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.914 0.000 0.000 366.914 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.914 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.914000000 partial forces ------- FeSe.scf0 -------- --------- :ITE466:466. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31468E+00 :EFG001: EFG = 0.48183 *10**21 V / m**2 V20 TOT/SRF= 0.41728 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24091 0.00000 0.00000 -0.24091 0.00000 0.00000 0.00000 -0.24091 0.00000 0.00000 -0.24091 0.00000 0.00000 0.00000 0.48183 0.00000 0.00000 0.48183 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 Se VCOUL-ZERO = 0.12966E+00 :EFG002: EFG = -4.43840 *10**21 V / m**2 V20 TOT/SRF= -3.84377 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21920 0.00000 0.00000 2.21920 0.00000 0.00000 0.00000 2.21920 0.00000 0.00000 2.21920 0.00000 0.00000 0.00000 -4.43840 0.00000 0.00000 -4.43840 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.645 0.000 0.000 1789.645 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484828E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5484828E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460738E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460738E-03 :DEN : DENSITY INTEGRALS = -6223.869951 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65655 0.65095 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42489 -0.65655 -0.76834 v5,v5c,v5x 0.17181 0.65095 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75321 -0.67781 v5,v5c,v5x 0.07540 0.75321 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693160 -3.5693160 -3.5608406 -3.5608406 -3.5575032 :EIG00006: -3.5556221 -3.1244348 -3.1243743 -3.1239259 -3.1239050 :EIG00011: -3.1234266 -3.1234266 -3.1233790 -3.1233790 -3.1226900 :EIG00016: -3.1226467 -0.6613468 -0.5701472 -0.0390378 0.0791099 :EIG00021: 0.0955041 0.0955041 0.1524258 0.1593030 0.1593030 :EIG00026: 0.2853700 0.2878413 0.3305719 0.3455729 0.3455729 :EIG00031: 0.3796169 0.4271793 0.5278300 0.5278300 0.5880402 :EIG00036: 0.7364336 0.7983405 0.8923304 0.8923304 0.9149883 :EIG00041: 1.2863453 1.3448260 1.3572706 1.3694930 1.3755246 :EIG00046: 1.3796400 1.3796400 1.4297687 1.4671793 1.4671793 :EIG00051: 1.5864194 1.5864194 1.6774099 1.7094319 1.8899915 :EIG00056: 1.9657828 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082655 0.146906 2.00000000 :BAN00023: 23 0.101140 0.159710 2.00000000 :BAN00024: 24 0.121904 0.179520 2.00000000 :BAN00025: 25 0.157496 0.241814 2.00000000 :BAN00026: 26 0.202959 0.289208 2.00000000 :BAN00027: 27 0.223871 0.300937 2.00000000 :BAN00028: 28 0.226053 0.330572 1.99917651 :BAN00029: 29 0.270019 0.359427 1.92624368 :BAN00030: 30 0.270019 0.359427 1.85901741 :BAN00031: 31 0.307400 0.454397 0.11882688 :BAN00032: 32 0.307666 0.455603 0.09673552 :BAN00033: 33 0.393925 0.527830 0.00000000 :BAN00034: 34 0.393925 0.527830 0.00000000 :BAN00035: 35 0.588040 0.851762 0.00000000 :BAN00036: 36 0.695197 0.862259 0.00000000 :BAN00037: 37 0.771458 0.970849 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83032 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42130 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049545 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3857 1.2356 1.2378 2.3245 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0518 0.3906 0.1035 6.1274 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.454248 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643506 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183510.0436 0.0108 0.7441 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1236 0.0002 -2.7293 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: 0.1027 0.0780 2.1690 0.0996 0.0618 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.452287 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167229650 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5384283417 = 26.1905757437 sum_i Sigma_oo(i)*n(i)/2= 81.9584027472 *n/2= 82.0086445541 :EORB -0.657109720764 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460221122 Ry :2S 001: 2S -59.384758538 Ry :2PP001: 2P* -51.086902222 Ry :2P 001: 2P -50.169485704 Ry :3S 001: 3S -6.055608391 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.748 0.000 0.000 -1422.748 :1S 002: 1S -918.028475164 Ry :2S 002: 2S -117.294145500 Ry :2PP002: 2P* -105.141743905 Ry :2P 002: 2P -102.072361967 Ry :3S 002: 3S -14.906876968 Ry :3PP002: 3P* -10.751574682 Ry :3P 002: 3P -10.320013745 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800342 0.000000 14883.075935 14888.876277 :RTO002: 2 54.279973 0.000000 39112.309450 39166.589423 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138553 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0486120 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431089 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167022 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485309 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431179 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001534 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000077 :DIS : CHARGE DISTANCE ( 0.0001534 for atom 1 spin 1) 0.0000806 :BIG check (qbig,qrms,qtot) 0.511D-04 0.768D-04 0.806D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77558 DISTAN 0.797D-03 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.379D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.253D+01 :INFO : Block 2 0.600D+00 :INFO : Block 3 0.376D+01 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 443 :INFO : Reduction 1.0057 Expected 0.0154 Next 0.3160 All 1.0067 :INFO : Bounds 0.693D-01 0.200D+00 0.316D+00 0.693D-01 :DIRM : MEMORY 8/8 RESCALE 4.217 RED 1.006 PRED 0.015 NEXT 0.316 :INFO : DMIXM and Projections 0.693D-01 0.316D+00 :DIRP : |BROYD|= 0.218D-02 |PRATT|= 0.118D-03 ANGLE= 70.0 DEGREES :DIRB : |BROYD|= 0.578D-02 |PRATT|= 0.512D-03 ANGLE= 39.0 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6159057 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0487034 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433437 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.630408 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.897 0.000 0.000 366.897 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.897 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.897000000 partial forces ------- FeSe.scf0 -------- --------- :ITE467:467. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31461E+00 :EFG001: EFG = 0.48408 *10**21 V / m**2 V20 TOT/SRF= 0.41923 -0.05029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24204 0.00000 0.00000 -0.24204 0.00000 0.00000 0.00000 -0.24204 0.00000 0.00000 -0.24204 0.00000 0.00000 0.00000 0.48408 0.00000 0.00000 0.48408 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 Se VCOUL-ZERO = 0.12961E+00 :EFG002: EFG = -4.42553 *10**21 V / m**2 V20 TOT/SRF= -3.83262 0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21276 0.00000 0.00000 2.21276 0.00000 0.00000 0.00000 2.21276 0.00000 0.00000 2.21276 0.00000 0.00000 0.00000 -4.42553 0.00000 0.00000 -4.42553 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1792.132 0.000 0.000 1792.132 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5496468E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5496468E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458982E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458982E-03 :DEN : DENSITY INTEGRALS = -6223.871181 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65650 0.65087 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42477 -0.65650 -0.76827 v5,v5c,v5x 0.17179 0.65087 -0.47908 :VZERY:v0,v0c,v0x -0.69291 0.00000 -0.69291 v5,v5c,v5x -0.69291 0.00000 -0.69291 :VZERX:v0,v0c,v0x 0.07533 0.75310 -0.67777 v5,v5c,v5x 0.07533 0.75310 -0.67777 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693296 -3.5693296 -3.5608537 -3.5608537 -3.5573355 :EIG00006: -3.5554540 -3.1244231 -3.1243625 -3.1239144 -3.1238935 :EIG00011: -3.1234176 -3.1234176 -3.1233701 -3.1233701 -3.1226823 :EIG00016: -3.1226391 -0.6613772 -0.5701735 -0.0390598 0.0790626 :EIG00021: 0.0955217 0.0955217 0.1523813 0.1592913 0.1592913 :EIG00026: 0.2854689 0.2879245 0.3305294 0.3456193 0.3456193 :EIG00031: 0.3795787 0.4271501 0.5278517 0.5278517 0.5879806 :EIG00036: 0.7363693 0.7983556 0.8922851 0.8922851 0.9149965 :EIG00041: 1.2863349 1.3448000 1.3572408 1.3694617 1.3754709 :EIG00046: 1.3795877 1.3795877 1.4297372 1.4671412 1.4671412 :EIG00051: 1.5863864 1.5863864 1.6772710 1.7094038 1.8898820 :EIG00056: 1.9657441 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082668 0.146879 2.00000000 :BAN00023: 23 0.101103 0.159669 2.00000000 :BAN00024: 24 0.121899 0.179515 2.00000000 :BAN00025: 25 0.157484 0.241805 2.00000000 :BAN00026: 26 0.202994 0.289310 2.00000000 :BAN00027: 27 0.223847 0.301005 2.00000000 :BAN00028: 28 0.226076 0.330529 1.99946888 :BAN00029: 29 0.270079 0.359466 1.92613126 :BAN00030: 30 0.270079 0.359466 1.85885556 :BAN00031: 31 0.307468 0.454407 0.11877692 :BAN00032: 32 0.307733 0.455613 0.09676738 :BAN00033: 33 0.393958 0.527852 0.00000000 :BAN00034: 34 0.393958 0.527852 0.00000000 :BAN00035: 35 0.587981 0.851739 0.00000000 :BAN00036: 36 0.695160 0.862221 0.00000000 :BAN00037: 37 0.771427 0.970825 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83032 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049180 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1832 0.0345 2.1280 4.3100 0.0000 1.3853 1.2361 1.2381 2.3237 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0517 0.3906 0.1035 6.1270 0.2524 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.507894 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643618 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0437 0.0108 0.7442 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7297 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: 0.1028 0.0780 2.1691 0.0996 0.0618 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.454234 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166496473 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5384283417 = 26.1905757437 sum_i Sigma_oo(i)*n(i)/2= 81.9584027472 *n/2= 82.0086445541 :EORB -0.657109720764 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460223952 Ry :2S 001: 2S -59.384722519 Ry :2PP001: 2P* -51.086870970 Ry :2P 001: 2P -50.169454037 Ry :3S 001: 3S -6.055557424 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.206 0.000 0.000 -1424.206 :1S 002: 1S -918.028491932 Ry :2S 002: 2S -117.294159178 Ry :2PP002: 2P* -105.141758824 Ry :2P 002: 2P -102.072376748 Ry :3S 002: 3S -14.906865466 Ry :3PP002: 3P* -10.751563370 Ry :3P 002: 3P -10.320002046 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800328 0.000000 14883.090476 14888.890804 :RTO002: 2 54.279153 0.000000 39112.313996 39166.593149 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143628 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482466 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432204 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6159057 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0487034 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433437 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003823 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001302 :DIS : CHARGE DISTANCE ( 0.0003823 for atom 1 spin 1) 0.0002562 :BIG check (qbig,qrms,qtot) 0.127D-03 0.202D-03 0.256D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77423 DISTAN 0.106D-02 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.209D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.239D+01 :INFO : Block 2 0.611D+00 :INFO : Block 3 0.265D+01 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 444 :INFO : Reduction 1.0223 Expected 0.3160 Next 0.6972 All 0.6117 :INFO : Bounds 0.113D+00 0.200D+00 0.143D+00 0.113D+00 :DIRM : MEMORY 8/8 RESCALE 3.928 RED 1.022 PRED 0.316 NEXT 0.697 :INFO : DMIXM and Projections 0.113D+00 0.697D+00 :DIRP : |BROYD|= 0.116D-02 |PRATT|= 0.239D-03 ANGLE= 45.8 DEGREES :DIRB : |BROYD|= 0.170D-02 |PRATT|= 0.511D-03 ANGLE= 59.5 DEGREES MSEC1 MIXING SCHEME WITH 0.113 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6164004 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485448 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432550 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.630304 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.926 0.000 0.000 367.926 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.926 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.926000000 partial forces ------- FeSe.scf0 -------- --------- :ITE468:468. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31464E+00 :EFG001: EFG = 0.48620 *10**21 V / m**2 V20 TOT/SRF= 0.42106 -0.05027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24310 0.00000 0.00000 -0.24310 0.00000 0.00000 0.00000 -0.24310 0.00000 0.00000 -0.24310 0.00000 0.00000 0.00000 0.48620 0.00000 0.00000 0.48620 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.42196 *10**21 V / m**2 V20 TOT/SRF= -3.82953 0.00944 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21098 0.00000 0.00000 2.21098 0.00000 0.00000 0.00000 2.21098 0.00000 0.00000 2.21098 0.00000 0.00000 0.00000 -4.42196 0.00000 0.00000 -4.42196 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.730 0.000 0.000 1790.730 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5500897E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5500897E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458679E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458679E-03 :DEN : DENSITY INTEGRALS = -6223.869676 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65658 0.65090 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42486 -0.65658 -0.76828 v5,v5c,v5x 0.17182 0.65090 -0.47908 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07538 0.75316 -0.67778 v5,v5c,v5x 0.07538 0.75316 -0.67778 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693749 -3.5693749 -3.5608996 -3.5608996 -3.5573881 :EIG00006: -3.5555067 -3.1244117 -3.1243511 -3.1239026 -3.1238818 :EIG00011: -3.1234067 -3.1234067 -3.1233591 -3.1233591 -3.1226717 :EIG00016: -3.1226284 -0.6613558 -0.5701534 -0.0390462 0.0790591 :EIG00021: 0.0955146 0.0955146 0.1523582 0.1593000 0.1593000 :EIG00026: 0.2854360 0.2878969 0.3304941 0.3455950 0.3455950 :EIG00031: 0.3795399 0.4271593 0.5278435 0.5278435 0.5880064 :EIG00036: 0.7363765 0.7983650 0.8923046 0.8923046 0.9150174 :EIG00041: 1.2863482 1.3448209 1.3572671 1.3694816 1.3754955 :EIG00046: 1.3796102 1.3796102 1.4297642 1.4671653 1.4671653 :EIG00051: 1.5864030 1.5864030 1.6772918 1.7094241 1.8899039 :EIG00056: 1.9657580 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082664 0.146888 2.00000000 :BAN00023: 23 0.101101 0.159646 2.00000000 :BAN00024: 24 0.121895 0.179520 2.00000000 :BAN00025: 25 0.157492 0.241777 2.00000000 :BAN00026: 26 0.202969 0.289275 2.00000000 :BAN00027: 27 0.223833 0.300982 2.00000000 :BAN00028: 28 0.226060 0.330494 1.99951488 :BAN00029: 29 0.270046 0.359445 1.92610828 :BAN00030: 30 0.270046 0.359445 1.85888643 :BAN00031: 31 0.307430 0.454396 0.11875255 :BAN00032: 32 0.307696 0.455603 0.09673787 :BAN00033: 33 0.393924 0.527844 0.00000000 :BAN00034: 34 0.393924 0.527844 0.00000000 :BAN00035: 35 0.588006 0.851759 0.00000000 :BAN00036: 36 0.695167 0.862236 0.00000000 :BAN00037: 37 0.771438 0.970832 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83030 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049234 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1831 0.0345 2.1280 4.3100 0.0000 1.3834 1.2366 1.2369 2.3262 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1034 6.1270 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.503594 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643674 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0436 0.0108 0.7442 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7296 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: 0.1028 0.0780 2.1692 0.0995 0.0618 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.457380 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166412537 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5259824435 = 26.1886328467 sum_i Sigma_oo(i)*n(i)/2= 81.9452017889 *n/2= 81.9974749738 :EORB -0.657297336038 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460320651 Ry :2S 001: 2S -59.384802161 Ry :2PP001: 2P* -51.086953173 Ry :2P 001: 2P -50.169536007 Ry :3S 001: 3S -6.055607951 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.426 0.000 0.000 -1423.426 :1S 002: 1S -918.028454064 Ry :2S 002: 2S -117.294129055 Ry :2PP002: 2P* -105.141727092 Ry :2P 002: 2P -102.072345221 Ry :3S 002: 3S -14.906854989 Ry :3PP002: 3P* -10.751552749 Ry :3P 002: 3P -10.319991708 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800713 0.000000 14883.088126 14888.888839 :RTO002: 2 54.279897 0.000000 39112.313633 39166.593530 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141421 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483008 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432766 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6164004 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485448 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432550 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002369 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000312 :DIS : CHARGE DISTANCE ( 0.0002369 for atom 1 spin 1) 0.0001341 :BIG check (qbig,qrms,qtot) 0.790D-04 0.119D-03 0.134D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77514 DISTAN 0.819D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.379D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.240D+01 :INFO : Block 2 0.611D+00 :INFO : Block 3 0.260D+01 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 445 :INFO : Reduction 1.3908 Expected 0.6972 Next 0.4085 All 1.6390 :INFO : Bounds 0.691D-01 0.200D+00 0.245D+00 0.691D-01 :DIRM : MEMORY 8/8 RESCALE 3.930 RED 1.391 PRED 0.697 NEXT 0.409 :INFO : DMIXM and Projections 0.691D-01 0.409D+00 :DIRP : |BROYD|= 0.400D-03 |PRATT|= 0.112D-03 ANGLE= 59.2 DEGREES :DIRB : |BROYD|= 0.116D-02 |PRATT|= 0.511D-03 ANGLE= 40.7 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6163931 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485656 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432378 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.629977 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.304 0.000 0.000 367.304 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.304 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.304000000 partial forces ------- FeSe.scf0 -------- --------- :ITE469:469. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31463E+00 :EFG001: EFG = 0.48082 *10**21 V / m**2 V20 TOT/SRF= 0.41640 -0.05028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24041 0.00000 0.00000 -0.24041 0.00000 0.00000 0.00000 -0.24041 0.00000 0.00000 -0.24041 0.00000 0.00000 0.00000 0.48082 0.00000 0.00000 0.48082 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.42644 *10**21 V / m**2 V20 TOT/SRF= -3.83341 0.00944 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21322 0.00000 0.00000 2.21322 0.00000 0.00000 0.00000 2.21322 0.00000 0.00000 2.21322 0.00000 0.00000 0.00000 -4.42644 0.00000 0.00000 -4.42644 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.837 0.000 0.000 1790.837 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5495550E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5495550E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459253E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459253E-03 :DEN : DENSITY INTEGRALS = -6223.869736 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65657 0.65092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42487 -0.65657 -0.76829 v5,v5c,v5x 0.17182 0.65092 -0.47910 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07537 0.75316 -0.67779 v5,v5c,v5x 0.07537 0.75316 -0.67779 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693627 -3.5693627 -3.5608873 -3.5608873 -3.5574060 :EIG00006: -3.5555247 -3.1244193 -3.1243588 -3.1239104 -3.1238895 :EIG00011: -3.1234137 -3.1234137 -3.1233662 -3.1233662 -3.1226783 :EIG00016: -3.1226351 -0.6613582 -0.5701557 -0.0390490 0.0790645 :EIG00021: 0.0955106 0.0955106 0.1523671 0.1592978 0.1592978 :EIG00026: 0.2854247 0.2878879 0.3305077 0.3455905 0.3455905 :EIG00031: 0.3795537 0.4271626 0.5278413 0.5278413 0.5880090 :EIG00036: 0.7363851 0.7983572 0.8923040 0.8923040 0.9150080 :EIG00041: 1.2863457 1.3448195 1.3572634 1.3694808 1.3754977 :EIG00046: 1.3796092 1.3796092 1.4297597 1.4671659 1.4671659 :EIG00051: 1.5864052 1.5864052 1.6773190 1.7094216 1.8899219 :EIG00056: 1.9657585 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082661 0.146888 2.00000000 :BAN00023: 23 0.101105 0.159654 2.00000000 :BAN00024: 24 0.121894 0.179517 2.00000000 :BAN00025: 25 0.157490 0.241782 2.00000000 :BAN00026: 26 0.202965 0.289264 2.00000000 :BAN00027: 27 0.223837 0.300975 2.00000000 :BAN00028: 28 0.226056 0.330508 1.99945780 :BAN00029: 29 0.270040 0.359441 1.92613247 :BAN00030: 30 0.270040 0.359441 1.85890901 :BAN00031: 31 0.307426 0.454396 0.11876320 :BAN00032: 32 0.307691 0.455602 0.09673752 :BAN00033: 33 0.393925 0.527841 0.00000000 :BAN00034: 34 0.393925 0.527841 0.00000000 :BAN00035: 35 0.588009 0.851754 0.00000000 :BAN00036: 36 0.695173 0.862238 0.00000000 :BAN00037: 37 0.771440 0.970832 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83030 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049236 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1831 0.0345 2.1280 4.3100 0.0000 1.3835 1.2365 1.2368 2.3263 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1034 6.1270 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.494700 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643673 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0437 0.0108 0.7442 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7295 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: 0.1028 0.0779 2.1692 0.0995 0.0618 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.457311 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166559848 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5259824435 = 26.1886328467 sum_i Sigma_oo(i)*n(i)/2= 81.9452017889 *n/2= 81.9974749738 :EORB -0.657297336038 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460281942 Ry :2S 001: 2S -59.384780681 Ry :2PP001: 2P* -51.086929319 Ry :2P 001: 2P -50.169512365 Ry :3S 001: 3S -6.055605480 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.457 0.000 0.000 -1423.457 :1S 002: 1S -918.028465642 Ry :2S 002: 2S -117.294139026 Ry :2PP002: 2P* -105.141737327 Ry :2P 002: 2P -102.072355418 Ry :3S 002: 3S -14.906862442 Ry :3PP002: 3P* -10.751560190 Ry :3P 002: 3P -10.319999101 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800756 0.000000 14883.085101 14888.885857 :RTO002: 2 54.280015 0.000000 39112.312524 39166.592539 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141393 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483028 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432760 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6163931 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485656 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432378 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002230 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000387 :DIS : CHARGE DISTANCE ( 0.0002230 for atom 1 spin 1) 0.0001309 :BIG check (qbig,qrms,qtot) 0.743D-04 0.113D-03 0.131D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77506 DISTAN 0.753D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.343D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.240D+01 :INFO : Block 2 0.612D+00 :INFO : Block 3 0.252D+01 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 446 :INFO : Reduction 0.9127 Expected 0.4085 Next 0.4096 All 0.9060 :INFO : Bounds 0.763D-01 0.200D+00 0.244D+00 0.763D-01 :DIRM : MEMORY 8/8 RESCALE 3.924 RED 0.913 PRED 0.409 NEXT 0.410 :INFO : DMIXM and Projections 0.763D-01 0.410D+00 :DIRP : |BROYD|= 0.486D-03 |PRATT|= 0.114D-03 ANGLE= 106.7 DEGREES :DIRB : |BROYD|= 0.140D-02 |PRATT|= 0.511D-03 ANGLE= 135.8 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6164168 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485413 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432503 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.629976 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.380 0.000 0.000 367.380 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.380 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.380000000 partial forces ------- FeSe.scf0 -------- --------- :ITE470:470. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31464E+00 :EFG001: EFG = 0.48953 *10**21 V / m**2 V20 TOT/SRF= 0.42394 -0.05025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24476 0.00000 0.00000 -0.24476 0.00000 0.00000 0.00000 -0.24476 0.00000 0.00000 -0.24476 0.00000 0.00000 0.00000 0.48953 0.00000 0.00000 0.48953 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 Se VCOUL-ZERO = 0.12964E+00 :EFG002: EFG = -4.42137 *10**21 V / m**2 V20 TOT/SRF= -3.82901 0.00944 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21068 0.00000 0.00000 2.21068 0.00000 0.00000 0.00000 2.21068 0.00000 0.00000 2.21068 0.00000 0.00000 0.00000 -4.42137 0.00000 0.00000 -4.42137 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.588 0.000 0.000 1790.588 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5501758E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5501758E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458630E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458630E-03 :DEN : DENSITY INTEGRALS = -6223.869780 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65657 0.65089 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42485 -0.65657 -0.76828 v5,v5c,v5x 0.17181 0.65089 -0.47908 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07538 0.75317 -0.67778 v5,v5c,v5x 0.07538 0.75317 -0.67778 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693703 -3.5693703 -3.5608950 -3.5608950 -3.5573887 :EIG00006: -3.5555074 -3.1244114 -3.1243509 -3.1239023 -3.1238814 :EIG00011: -3.1234063 -3.1234063 -3.1233588 -3.1233588 -3.1226714 :EIG00016: -3.1226281 -0.6613544 -0.5701524 -0.0390436 0.0790642 :EIG00021: 0.0955169 0.0955169 0.1523654 0.1593017 0.1593017 :EIG00026: 0.2854371 0.2878974 0.3305000 0.3455971 0.3455971 :EIG00031: 0.3795461 0.4271590 0.5278435 0.5278435 0.5880081 :EIG00036: 0.7363789 0.7983666 0.8923080 0.8923080 0.9150184 :EIG00041: 1.2863485 1.3448214 1.3572683 1.3694825 1.3754967 :EIG00046: 1.3796149 1.3796149 1.4297663 1.4671650 1.4671650 :EIG00051: 1.5864025 1.5864025 1.6772886 1.7094258 1.8899027 :EIG00056: 1.9657608 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082666 0.146890 2.00000000 :BAN00023: 23 0.101105 0.159653 2.00000000 :BAN00024: 24 0.121898 0.179522 2.00000000 :BAN00025: 25 0.157494 0.241782 2.00000000 :BAN00026: 26 0.202972 0.289277 2.00000000 :BAN00027: 27 0.223839 0.300982 2.00000000 :BAN00028: 28 0.226064 0.330500 1.99950334 :BAN00029: 29 0.270049 0.359448 1.92611369 :BAN00030: 30 0.270049 0.359448 1.85888532 :BAN00031: 31 0.307433 0.454397 0.11875803 :BAN00032: 32 0.307698 0.455604 0.09673962 :BAN00033: 33 0.393927 0.527843 0.00000000 :BAN00034: 34 0.393927 0.527843 0.00000000 :BAN00035: 35 0.588008 0.851761 0.00000000 :BAN00036: 36 0.695167 0.862237 0.00000000 :BAN00037: 37 0.771440 0.970834 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83030 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049215 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1831 0.0345 2.1280 4.3100 0.0000 1.3834 1.2366 1.2369 2.3262 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1034 6.1270 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.502139 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643688 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0436 0.0108 0.7442 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7296 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: 0.1028 0.0780 2.1692 0.0995 0.0618 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.457540 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166296763 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5259824435 = 26.1886328467 sum_i Sigma_oo(i)*n(i)/2= 81.9452017889 *n/2= 81.9974749738 :EORB -0.657297336038 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460322795 Ry :2S 001: 2S -59.384804070 Ry :2PP001: 2P* -51.086955205 Ry :2P 001: 2P -50.169538027 Ry :3S 001: 3S -6.055605382 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.362 0.000 0.000 -1423.362 :1S 002: 1S -918.028454141 Ry :2S 002: 2S -117.294127992 Ry :2PP002: 2P* -105.141726157 Ry :2P 002: 2P -102.072344268 Ry :3S 002: 3S -14.906854620 Ry :3PP002: 3P* -10.751552403 Ry :3P 002: 3P -10.319991391 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800662 0.000000 14883.088610 14888.889272 :RTO002: 2 54.279882 0.000000 39112.313835 39166.593718 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141524 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482818 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432904 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6164168 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485413 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432503 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002455 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000445 :DIS : CHARGE DISTANCE ( 0.0002455 for atom 1 spin 1) 0.0001450 :BIG check (qbig,qrms,qtot) 0.818D-04 0.125D-03 0.145D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77520 DISTAN 0.842D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.395D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.240D+01 :INFO : Block 2 0.613D+00 :INFO : Block 3 0.246D+01 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 447 :INFO : Reduction 1.1338 Expected 0.4096 Next 0.2920 All 1.1481 :INFO : Bounds 0.665D-01 0.200D+00 0.342D+00 0.665D-01 :DIRM : MEMORY 8/8 RESCALE 3.920 RED 1.134 PRED 0.410 NEXT 0.292 :INFO : DMIXM and Projections 0.665D-01 0.292D+00 :DIRP : |BROYD|= 0.802D-03 |PRATT|= 0.111D-03 ANGLE= 47.1 DEGREES :DIRB : |BROYD|= 0.281D-02 |PRATT|= 0.511D-03 ANGLE= 21.9 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6164052 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485485 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432489 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.629975 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.226 0.000 0.000 367.226 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.226 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.226000000 partial forces ------- FeSe.scf0 -------- --------- :ITE471:471. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.46451 *10**21 V / m**2 V20 TOT/SRF= 0.40228 -0.05038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23226 0.00000 0.00000 -0.23226 0.00000 0.00000 0.00000 -0.23226 0.00000 0.00000 -0.23226 0.00000 0.00000 0.00000 0.46451 0.00000 0.00000 0.46451 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 Se VCOUL-ZERO = 0.12965E+00 :EFG002: EFG = -4.42715 *10**21 V / m**2 V20 TOT/SRF= -3.83403 0.00946 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21358 0.00000 0.00000 2.21358 0.00000 0.00000 0.00000 2.21358 0.00000 0.00000 2.21358 0.00000 0.00000 0.00000 -4.42715 0.00000 0.00000 -4.42715 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.994 0.000 0.000 1790.994 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5494248E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5494248E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459217E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459217E-03 :DEN : DENSITY INTEGRALS = -6223.869325 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65664 0.65095 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42493 -0.65664 -0.76828 v5,v5c,v5x 0.17184 0.65095 -0.47911 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07536 0.75315 -0.67779 v5,v5c,v5x 0.07536 0.75315 -0.67779 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693922 -3.5693922 -3.5609167 -3.5609167 -3.5573937 :EIG00006: -3.5555122 -3.1244169 -3.1243564 -3.1239081 -3.1238872 :EIG00011: -3.1234120 -3.1234120 -3.1233645 -3.1233645 -3.1226766 :EIG00016: -3.1226334 -0.6613598 -0.5701549 -0.0390571 0.0790395 :EIG00021: 0.0955044 0.0955044 0.1523279 0.1592945 0.1592945 :EIG00026: 0.2854255 0.2878908 0.3304722 0.3455840 0.3455840 :EIG00031: 0.3795154 0.4271647 0.5278445 0.5278445 0.5880062 :EIG00036: 0.7363746 0.7983567 0.8922909 0.8922909 0.9150121 :EIG00041: 1.2863482 1.3448211 1.3572641 1.3694806 1.3754959 :EIG00046: 1.3795925 1.3795925 1.4297561 1.4671719 1.4671719 :EIG00051: 1.5864105 1.5864105 1.6773319 1.7094206 1.8899280 :EIG00056: 1.9657481 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082656 0.146881 2.00000000 :BAN00023: 23 0.101087 0.159617 2.00000000 :BAN00024: 24 0.121882 0.179512 2.00000000 :BAN00025: 25 0.157487 0.241753 2.00000000 :BAN00026: 26 0.202950 0.289265 2.00000000 :BAN00027: 27 0.223810 0.300980 2.00000000 :BAN00028: 28 0.226043 0.330472 1.99955009 :BAN00029: 29 0.270029 0.359433 1.92609384 :BAN00030: 30 0.270029 0.359433 1.85890921 :BAN00031: 31 0.307418 0.454391 0.11873277 :BAN00032: 32 0.307684 0.455598 0.09673028 :BAN00033: 33 0.393909 0.527845 0.00000000 :BAN00034: 34 0.393909 0.527845 0.00000000 :BAN00035: 35 0.588006 0.851748 0.00000000 :BAN00036: 36 0.695176 0.862237 0.00000000 :BAN00037: 37 0.771435 0.970822 0.00000000 Energy to separate low and high energystates: -0.08906 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83028 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42135 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049344 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1832 0.0345 2.1280 4.3101 0.0000 1.3834 1.2367 1.2369 2.3262 0.0000 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: 0.0621 -0.6221 6.0473 -3.5326 0.0561 -0.6168 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1034 6.1271 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.506684 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643603 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0437 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7295 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: 0.1028 0.0779 2.1691 0.0995 0.0618 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.456518 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166989924 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5259824435 = 26.1886328467 sum_i Sigma_oo(i)*n(i)/2= 81.9452017889 *n/2= 81.9974749738 :EORB -0.657297336038 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460294651 Ry :2S 001: 2S -59.384782705 Ry :2PP001: 2P* -51.086932315 Ry :2P 001: 2P -50.169515281 Ry :3S 001: 3S -6.055619774 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.474 0.000 0.000 -1423.474 :1S 002: 1S -918.028453015 Ry :2S 002: 2S -117.294135339 Ry :2PP002: 2P* -105.141732414 Ry :2P 002: 2P -102.072350673 Ry :3S 002: 3S -14.906860774 Ry :3PP002: 3P* -10.751558361 Ry :3P 002: 3P -10.319997202 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800988 0.000000 14883.083111 14888.884099 :RTO002: 2 54.280093 0.000000 39112.311776 39166.591868 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140642 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484107 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432056 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6164052 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485485 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432489 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001780 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000565 :DIS : CHARGE DISTANCE ( 0.0001780 for atom 1 spin 1) 0.0001172 :BIG check (qbig,qrms,qtot) 0.593D-04 0.934D-04 0.117D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77497 DISTAN 0.621D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.255D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.239D+01 :INFO : Block 2 0.616D+00 :INFO : Block 3 0.230D+01 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 448 :INFO : Reduction 0.6931 Expected 0.2920 Next 0.3543 All 0.6503 :INFO : Bounds 0.102D+00 0.200D+00 0.282D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.889 RED 0.693 PRED 0.292 NEXT 0.354 :INFO : DMIXM and Projections 0.102D+00 0.354D+00 :DIRP : |BROYD|= 0.550D-03 |PRATT|= 0.125D-03 ANGLE= 19.8 DEGREES :DIRB : |BROYD|= 0.202D-02 |PRATT|= 0.510D-03 ANGLE= 21.1 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6165676 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485094 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432068 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.629995 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.520 0.000 0.000 367.520 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.520 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.520000000 partial forces ------- FeSe.scf0 -------- --------- :ITE472:472. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.45120 *10**21 V / m**2 V20 TOT/SRF= 0.39075 -0.05041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22560 0.00000 0.00000 -0.22560 0.00000 0.00000 0.00000 -0.22560 0.00000 0.00000 -0.22560 0.00000 0.00000 0.00000 0.45120 0.00000 0.00000 0.45120 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 Se VCOUL-ZERO = 0.12967E+00 :EFG002: EFG = -4.42844 *10**21 V / m**2 V20 TOT/SRF= -3.83514 0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21422 0.00000 0.00000 2.21422 0.00000 0.00000 0.00000 2.21422 0.00000 0.00000 2.21422 0.00000 0.00000 0.00000 -4.42844 0.00000 0.00000 -4.42844 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.010 0.000 0.000 1790.010 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492514E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492514E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459471E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459471E-03 :DEN : DENSITY INTEGRALS = -6223.869887 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65669 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42498 -0.65669 -0.76829 v5,v5c,v5x 0.17184 0.65097 -0.47913 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07537 0.75317 -0.67780 v5,v5c,v5x 0.07537 0.75317 -0.67780 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693942 -3.5693942 -3.5609187 -3.5609187 -3.5573834 :EIG00006: -3.5555020 -3.1244181 -3.1243576 -3.1239093 -3.1238884 :EIG00011: -3.1234131 -3.1234131 -3.1233656 -3.1233656 -3.1226776 :EIG00016: -3.1226344 -0.6613515 -0.5701465 -0.0390528 0.0790411 :EIG00021: 0.0955117 0.0955117 0.1523239 0.1593026 0.1593026 :EIG00026: 0.2854315 0.2878962 0.3304700 0.3455901 0.3455901 :EIG00031: 0.3795099 0.4271703 0.5278518 0.5278518 0.5880203 :EIG00036: 0.7363880 0.7983630 0.8922948 0.8922948 0.9150203 :EIG00041: 1.2863524 1.3448275 1.3572731 1.3694877 1.3755063 :EIG00046: 1.3796010 1.3796010 1.4297641 1.4671828 1.4671828 :EIG00051: 1.5864194 1.5864194 1.6773659 1.7094325 1.8899536 :EIG00056: 1.9657529 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082663 0.146888 2.00000000 :BAN00023: 23 0.101089 0.159613 2.00000000 :BAN00024: 24 0.121888 0.179520 2.00000000 :BAN00025: 25 0.157495 0.241752 2.00000000 :BAN00026: 26 0.202952 0.289271 2.00000000 :BAN00027: 27 0.223811 0.300985 2.00000000 :BAN00028: 28 0.226050 0.330470 1.99957039 :BAN00029: 29 0.270032 0.359439 1.92607893 :BAN00030: 30 0.270032 0.359439 1.85890438 :BAN00031: 31 0.307425 0.454395 0.11872066 :BAN00032: 32 0.307690 0.455602 0.09672565 :BAN00033: 33 0.393910 0.527852 0.00000000 :BAN00034: 34 0.393910 0.527852 0.00000000 :BAN00035: 35 0.588020 0.851756 0.00000000 :BAN00036: 36 0.695192 0.862245 0.00000000 :BAN00037: 37 0.771439 0.970825 0.00000000 Energy to separate low and high energystates: -0.08905 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83028 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42135 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049372 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1832 0.0345 2.1280 4.3101 0.0000 1.3834 1.2367 1.2370 2.3262 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1034 6.1271 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.510335 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643594 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0437 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5913 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7295 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: 0.1028 0.0779 2.1691 0.0995 0.0618 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.456508 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166847451 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5259824435 = 26.1886328467 sum_i Sigma_oo(i)*n(i)/2= 81.9452017889 *n/2= 81.9974749738 :EORB -0.657297336038 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460280752 Ry :2S 001: 2S -59.384768649 Ry :2PP001: 2P* -51.086918071 Ry :2P 001: 2P -50.169501058 Ry :3S 001: 3S -6.055617378 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.879 0.000 0.000 -1422.879 :1S 002: 1S -918.028442001 Ry :2S 002: 2S -117.294129786 Ry :2PP002: 2P* -105.141725916 Ry :2P 002: 2P -102.072344298 Ry :3S 002: 3S -14.906862425 Ry :3PP002: 3P* -10.751559887 Ry :3P 002: 3P -10.319998786 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801038 0.000000 14883.079321 14888.880359 :RTO002: 2 54.280248 0.000000 39112.310602 39166.590851 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140247 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484390 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431971 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6165676 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485094 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432068 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001480 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000330 :DIS : CHARGE DISTANCE ( 0.0001480 for atom 1 spin 1) 0.0000905 :BIG check (qbig,qrms,qtot) 0.493D-04 0.758D-04 0.905D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77524 DISTAN 0.368D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.156D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.239D+01 :INFO : Block 2 0.619D+00 :INFO : Block 3 0.216D+01 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 449 :INFO : Reduction 0.6024 Expected 0.3543 Next 0.4336 All 0.6112 :INFO : Bounds 0.167D+00 0.200D+00 0.231D+00 0.167D+00 :DIRM : MEMORY 8/8 RESCALE 3.867 RED 0.602 PRED 0.354 NEXT 0.434 :INFO : DMIXM and Projections 0.167D+00 0.434D+00 :DIRP : |BROYD|= 0.603D-03 |PRATT|= 0.120D-03 ANGLE= 24.9 DEGREES :DIRB : |BROYD|= 0.186D-02 |PRATT|= 0.510D-03 ANGLE= 27.7 DEGREES MSEC1 MIXING SCHEME WITH 0.167 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167601 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484610 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431589 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.630004 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.131 0.000 0.000 367.131 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.131 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.131000000 partial forces ------- FeSe.scf0 -------- --------- :ITE473:473. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31463E+00 :EFG001: EFG = 0.44053 *10**21 V / m**2 V20 TOT/SRF= 0.38151 -0.05041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22026 0.00000 0.00000 -0.22026 0.00000 0.00000 0.00000 -0.22026 0.00000 0.00000 -0.22026 0.00000 0.00000 0.00000 0.44053 0.00000 0.00000 0.44053 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 Se VCOUL-ZERO = 0.12968E+00 :EFG002: EFG = -4.42849 *10**21 V / m**2 V20 TOT/SRF= -3.83518 0.00944 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21424 0.00000 0.00000 2.21424 0.00000 0.00000 0.00000 2.21424 0.00000 0.00000 2.21424 0.00000 0.00000 0.00000 -4.42849 0.00000 0.00000 -4.42849 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.900 0.000 0.000 1788.900 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491591E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491591E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459859E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4459859E-03 :DEN : DENSITY INTEGRALS = -6223.870892 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65673 0.65098 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42502 -0.65673 -0.76829 v5,v5c,v5x 0.17184 0.65098 -0.47914 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07539 0.75319 -0.67781 v5,v5c,v5x 0.07539 0.75319 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693961 -3.5693961 -3.5609208 -3.5609208 -3.5573743 :EIG00006: -3.5554928 -3.1244118 -3.1243513 -3.1239029 -3.1238820 :EIG00011: -3.1234065 -3.1234065 -3.1233590 -3.1233590 -3.1226710 :EIG00016: -3.1226277 -0.6613378 -0.5701331 -0.0390431 0.0790484 :EIG00021: 0.0955227 0.0955227 0.1523251 0.1593149 0.1593149 :EIG00026: 0.2854382 0.2879017 0.3304699 0.3455979 0.3455979 :EIG00031: 0.3795063 0.4271770 0.5278597 0.5278597 0.5880395 :EIG00036: 0.7364049 0.7983726 0.8923046 0.8923046 0.9150315 :EIG00041: 1.2863584 1.3448353 1.3572862 1.3694970 1.3755199 :EIG00046: 1.3796176 1.3796176 1.4297775 1.4671953 1.4671953 :EIG00051: 1.5864294 1.5864294 1.6773991 1.7094487 1.8899817 :EIG00056: 1.9657612 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082674 0.146899 2.00000000 :BAN00023: 23 0.101096 0.159614 2.00000000 :BAN00024: 24 0.121898 0.179532 2.00000000 :BAN00025: 25 0.157507 0.241755 2.00000000 :BAN00026: 26 0.202957 0.289277 2.00000000 :BAN00027: 27 0.223818 0.300990 2.00000000 :BAN00028: 28 0.226061 0.330470 1.99959226 :BAN00029: 29 0.270038 0.359447 1.92606640 :BAN00030: 30 0.270038 0.359447 1.85890232 :BAN00031: 31 0.307432 0.454401 0.11871534 :BAN00032: 32 0.307698 0.455608 0.09672368 :BAN00033: 33 0.393912 0.527860 0.00000000 :BAN00034: 34 0.393912 0.527860 0.00000000 :BAN00035: 35 0.588039 0.851770 0.00000000 :BAN00036: 36 0.695208 0.862255 0.00000000 :BAN00037: 37 0.771446 0.970832 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83029 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049404 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1833 0.0345 2.1280 4.3100 0.0000 1.3834 1.2367 1.2370 2.3262 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1034 6.1272 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.513733 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643587 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0780 2.1691 0.0996 0.0618 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.456476 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166454304 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5259824435 = 26.1886328467 sum_i Sigma_oo(i)*n(i)/2= 81.9452017889 *n/2= 81.9974749738 :EORB -0.657297336038 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460265027 Ry :2S 001: 2S -59.384760199 Ry :2PP001: 2P* -51.086908681 Ry :2P 001: 2P -50.169491752 Ry :3S 001: 3S -6.055616151 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.251 0.000 0.000 -1422.251 :1S 002: 1S -918.028426887 Ry :2S 002: 2S -117.294115858 Ry :2PP002: 2P* -105.141711596 Ry :2P 002: 2P -102.072330023 Ry :3S 002: 3S -14.906856207 Ry :3PP002: 3P* -10.751553641 Ry :3P 002: 3P -10.319992674 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801024 0.000000 14883.075881 14888.876905 :RTO002: 2 54.280308 0.000000 39112.309615 39166.589923 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139758 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484706 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431899 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167601 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484610 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431589 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000956 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000313 :DIS : CHARGE DISTANCE ( 0.0000956 for atom 1 spin 1) 0.0000635 :BIG check (qbig,qrms,qtot) 0.319D-04 0.503D-04 0.635D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77566 DISTAN 0.166D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.697D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.239D+01 :INFO : Block 2 0.626D+00 :INFO : Block 3 0.191D+01 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 450 :INFO : Reduction 0.4496 Expected 0.4336 Next 0.3241 All 0.4472 :INFO : Bounds 0.334D+00 0.200D+00 0.309D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.841 RED 0.450 PRED 0.434 NEXT 0.324 :INFO : DMIXM and Projections 0.200D+00 0.324D+00 :DIRP : |BROYD|= 0.266D-03 |PRATT|= 0.646D-04 ANGLE= 17.7 DEGREES :DIRB : |BROYD|= 0.845D-03 |PRATT|= 0.273D-03 ANGLE= 12.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166890 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484859 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431696 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.630016 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.649 0.000 0.000 366.649 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.649 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.649000000 partial forces ------- FeSe.scf0 -------- --------- :ITE474:474. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31464E+00 :EFG001: EFG = 0.43486 *10**21 V / m**2 V20 TOT/SRF= 0.37660 -0.05040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21743 0.00000 0.00000 -0.21743 0.00000 0.00000 0.00000 -0.21743 0.00000 0.00000 -0.21743 0.00000 0.00000 0.00000 0.43486 0.00000 0.00000 0.43486 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.42826 *10**21 V / m**2 V20 TOT/SRF= -3.83498 0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21413 0.00000 0.00000 2.21413 0.00000 0.00000 0.00000 2.21413 0.00000 0.00000 2.21413 0.00000 0.00000 0.00000 -4.42826 0.00000 0.00000 -4.42826 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.435 0.000 0.000 1789.435 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488305E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488305E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460745E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460745E-03 :DEN : DENSITY INTEGRALS = -6223.871902 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65671 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42502 -0.65671 -0.76831 v5,v5c,v5x 0.17183 0.65097 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07538 0.75319 -0.67780 v5,v5c,v5x 0.07538 0.75319 -0.67780 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694008 -3.5694008 -3.5609254 -3.5609254 -3.5573686 :EIG00006: -3.5554871 -3.1243983 -3.1243378 -3.1238896 -3.1238688 :EIG00011: -3.1233928 -3.1233928 -3.1233453 -3.1233453 -3.1226570 :EIG00016: -3.1226138 -0.6613326 -0.5701273 -0.0390397 0.0790495 :EIG00021: 0.0955260 0.0955260 0.1523217 0.1593186 0.1593186 :EIG00026: 0.2854404 0.2879042 0.3304657 0.3455993 0.3455993 :EIG00031: 0.3795008 0.4271802 0.5278625 0.5278625 0.5880437 :EIG00036: 0.7364068 0.7983728 0.8923058 0.8923058 0.9150304 :EIG00041: 1.2863592 1.3448333 1.3572876 1.3694960 1.3755203 :EIG00046: 1.3796207 1.3796207 1.4297791 1.4671956 1.4671956 :EIG00051: 1.5864315 1.5864315 1.6774116 1.7094508 1.8899934 :EIG00056: 1.9657584 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082677 0.146901 2.00000000 :BAN00023: 23 0.101098 0.159611 2.00000000 :BAN00024: 24 0.121900 0.179536 2.00000000 :BAN00025: 25 0.157511 0.241753 2.00000000 :BAN00026: 26 0.202957 0.289280 2.00000000 :BAN00027: 27 0.223817 0.300993 2.00000000 :BAN00028: 28 0.226064 0.330466 1.99960805 :BAN00029: 29 0.270039 0.359449 1.92605641 :BAN00030: 30 0.270039 0.359449 1.85889909 :BAN00031: 31 0.307434 0.454402 0.11871285 :BAN00032: 32 0.307699 0.455609 0.09672360 :BAN00033: 33 0.393911 0.527863 0.00000000 :BAN00034: 34 0.393911 0.527863 0.00000000 :BAN00035: 35 0.588044 0.851772 0.00000000 :BAN00036: 36 0.695211 0.862257 0.00000000 :BAN00037: 37 0.771445 0.970835 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83029 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049420 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1833 0.0345 2.1280 4.3100 0.0000 1.3834 1.2368 1.2370 2.3261 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1034 6.1272 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.516723 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643568 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0780 2.1691 0.0996 0.0618 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.456263 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166137155 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5259824435 = 26.1886328467 sum_i Sigma_oo(i)*n(i)/2= 81.9452017889 *n/2= 81.9974749738 :EORB -0.657297336038 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460216246 Ry :2S 001: 2S -59.384746224 Ry :2PP001: 2P* -51.086890396 Ry :2P 001: 2P -50.169473848 Ry :3S 001: 3S -6.055618037 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.614 0.000 0.000 -1422.614 :1S 002: 1S -918.028435836 Ry :2S 002: 2S -117.294111768 Ry :2PP002: 2P* -105.141709515 Ry :2P 002: 2P -102.072327666 Ry :3S 002: 3S -14.906842017 Ry :3PP002: 3P* -10.751539691 Ry :3P 002: 3P -10.319978696 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801015 0.000000 14883.074882 14888.875898 :RTO002: 2 54.280077 0.000000 39112.309349 39166.589426 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139819 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484864 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431711 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166890 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484859 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431696 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000220 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000114 :DIS : CHARGE DISTANCE ( 0.0000220 for atom 1 spin 1) 0.0000167 :BIG check (qbig,qrms,qtot) 0.734D-05 0.124D-04 0.167D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77569 DISTAN 0.462D-04 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.252D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.243D+01 :INFO : Block 2 0.634D+00 :INFO : Block 3 0.171D+01 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 451 :INFO : Reduction 0.3224 Expected 0.3241 Next 0.4679 All 0.3576 :INFO : Bounds 0.400D+00 0.200D+00 0.214D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.865 RED 0.322 PRED 0.324 NEXT 0.468 :INFO : DMIXM and Projections 0.200D+00 0.468D+00 :DIRP : |BROYD|= 0.849D-04 |PRATT|= 0.180D-04 ANGLE= 60.3 DEGREES :DIRB : |BROYD|= 0.265D-03 |PRATT|= 0.976D-04 ANGLE= 30.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166642 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484952 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431726 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.630017 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.821 0.000 0.000 366.821 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.821 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.821000000 partial forces ------- FeSe.scf0 -------- --------- :ITE475:475. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31464E+00 :EFG001: EFG = 0.43386 *10**21 V / m**2 V20 TOT/SRF= 0.37574 -0.05039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21693 0.00000 0.00000 -0.21693 0.00000 0.00000 0.00000 -0.21693 0.00000 0.00000 -0.21693 0.00000 0.00000 0.00000 0.43386 0.00000 0.00000 0.43386 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.42799 *10**21 V / m**2 V20 TOT/SRF= -3.83475 0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21400 0.00000 0.00000 2.21400 0.00000 0.00000 0.00000 2.21400 0.00000 0.00000 2.21400 0.00000 0.00000 0.00000 -4.42799 0.00000 0.00000 -4.42799 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.648 0.000 0.000 1789.648 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487308E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487308E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461004E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461004E-03 :DEN : DENSITY INTEGRALS = -6223.871987 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65671 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42502 -0.65671 -0.76831 v5,v5c,v5x 0.17183 0.65097 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07538 0.75319 -0.67780 v5,v5c,v5x 0.07538 0.75319 -0.67780 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694011 -3.5694011 -3.5609258 -3.5609258 -3.5573667 :EIG00006: -3.5554853 -3.1243980 -3.1243374 -3.1238893 -3.1238684 :EIG00011: -3.1233924 -3.1233924 -3.1233448 -3.1233448 -3.1226565 :EIG00016: -3.1226133 -0.6613325 -0.5701270 -0.0390395 0.0790495 :EIG00021: 0.0955264 0.0955264 0.1523209 0.1593188 0.1593188 :EIG00026: 0.2854410 0.2879050 0.3304652 0.3455997 0.3455997 :EIG00031: 0.3795001 0.4271808 0.5278630 0.5278630 0.5880438 :EIG00036: 0.7364068 0.7983723 0.8923054 0.8923054 0.9150292 :EIG00041: 1.2863589 1.3448324 1.3572871 1.3694952 1.3755199 :EIG00046: 1.3796206 1.3796206 1.4297784 1.4671951 1.4671951 :EIG00051: 1.5864316 1.5864316 1.6774145 1.7094505 1.8899957 :EIG00056: 1.9657573 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082678 0.146901 2.00000000 :BAN00023: 23 0.101098 0.159610 2.00000000 :BAN00024: 24 0.121900 0.179536 2.00000000 :BAN00025: 25 0.157511 0.241753 2.00000000 :BAN00026: 26 0.202957 0.289280 2.00000000 :BAN00027: 27 0.223817 0.300994 2.00000000 :BAN00028: 28 0.226064 0.330465 1.99961020 :BAN00029: 29 0.270040 0.359449 1.92605477 :BAN00030: 30 0.270040 0.359449 1.85889844 :BAN00031: 31 0.307435 0.454402 0.11871260 :BAN00032: 32 0.307700 0.455609 0.09672399 :BAN00033: 33 0.393911 0.527863 0.00000000 :BAN00034: 34 0.393911 0.527863 0.00000000 :BAN00035: 35 0.588044 0.851771 0.00000000 :BAN00036: 36 0.695212 0.862256 0.00000000 :BAN00037: 37 0.771444 0.970835 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83029 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049418 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1833 0.0345 2.1280 4.3100 0.0000 1.3834 1.2368 1.2370 2.3261 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0516 0.3907 0.1034 6.1272 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.517368 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643567 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0780 2.1691 0.0996 0.0618 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.456202 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999999 :SUM : SUM OF EIGENVALUES = -103.166120262 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5259824435 = 26.1886328467 sum_i Sigma_oo(i)*n(i)/2= 81.9452017889 *n/2= 81.9974749738 :EORB -0.657297336038 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460200670 Ry :2S 001: 2S -59.384740021 Ry :2PP001: 2P* -51.086882996 Ry :2P 001: 2P -50.169466554 Ry :3S 001: 3S -6.055617721 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.748 0.000 0.000 -1422.748 :1S 002: 1S -918.028444330 Ry :2S 002: 2S -117.294116378 Ry :2PP002: 2P* -105.141714776 Ry :2P 002: 2P -102.072332839 Ry :3S 002: 3S -14.906841544 Ry :3PP002: 3P* -10.751539267 Ry :3P 002: 3P -10.319978213 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801015 0.000000 14883.074700 14888.875715 :RTO002: 2 54.280042 0.000000 39112.309352 39166.589393 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139874 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484847 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431696 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166642 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484952 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431726 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000146 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000044 :DIS : CHARGE DISTANCE ( 0.0000146 for atom 1 spin 1) 0.0000095 :BIG check (qbig,qrms,qtot) 0.485D-05 0.761D-05 0.950D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77567 DISTAN 0.438D-04 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.140D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.240D+01 :INFO : Block 2 0.640D+00 :INFO : Block 3 0.161D+01 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 452 :INFO : Reduction 0.7775 Expected 0.4679 Next 0.4589 All 0.5726 :INFO : Bounds 0.349D+00 0.200D+00 0.218D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.780 RED 0.778 PRED 0.468 NEXT 0.459 :INFO : DMIXM and Projections 0.200D+00 0.459D+00 :DIRP : |BROYD|= 0.411D-04 |PRATT|= 0.167D-04 ANGLE= 24.6 DEGREES :DIRB : |BROYD|= 0.149D-03 |PRATT|= 0.558D-04 ANGLE= 13.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166810 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484902 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431693 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.630016 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.900 0.000 0.000 366.900 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.900 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.900000000 partial forces ------- FeSe.scf0 -------- --------- :ITE476:476. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31464E+00 :EFG001: EFG = 0.43478 *10**21 V / m**2 V20 TOT/SRF= 0.37653 -0.05039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21739 0.00000 0.00000 -0.21739 0.00000 0.00000 0.00000 -0.21739 0.00000 0.00000 -0.21739 0.00000 0.00000 0.00000 0.43478 0.00000 0.00000 0.43478 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.42725 *10**21 V / m**2 V20 TOT/SRF= -3.83411 0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21362 0.00000 0.00000 2.21362 0.00000 0.00000 0.00000 2.21362 0.00000 0.00000 2.21362 0.00000 0.00000 0.00000 -4.42725 0.00000 0.00000 -4.42725 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.649 0.000 0.000 1789.649 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487552E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487552E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461041E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461041E-03 :DEN : DENSITY INTEGRALS = -6223.871864 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65671 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42502 -0.65671 -0.76831 v5,v5c,v5x 0.17183 0.65097 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07538 0.75319 -0.67781 v5,v5c,v5x 0.07538 0.75319 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694019 -3.5694019 -3.5609265 -3.5609265 -3.5573669 :EIG00006: -3.5554855 -3.1243996 -3.1243391 -3.1238909 -3.1238700 :EIG00011: -3.1233941 -3.1233941 -3.1233466 -3.1233466 -3.1226583 :EIG00016: -3.1226150 -0.6613323 -0.5701269 -0.0390390 0.0790495 :EIG00021: 0.0955263 0.0955263 0.1523202 0.1593189 0.1593189 :EIG00026: 0.2854407 0.2879047 0.3304646 0.3455996 0.3455996 :EIG00031: 0.3794991 0.4271811 0.5278630 0.5278630 0.5880441 :EIG00036: 0.7364070 0.7983726 0.8923058 0.8923058 0.9150296 :EIG00041: 1.2863594 1.3448329 1.3572878 1.3694956 1.3755207 :EIG00046: 1.3796211 1.3796211 1.4297788 1.4671957 1.4671957 :EIG00051: 1.5864322 1.5864322 1.6774146 1.7094510 1.8899960 :EIG00056: 1.9657578 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082678 0.146901 2.00000000 :BAN00023: 23 0.101098 0.159610 2.00000000 :BAN00024: 24 0.121900 0.179536 2.00000000 :BAN00025: 25 0.157511 0.241752 2.00000000 :BAN00026: 26 0.202957 0.289280 2.00000000 :BAN00027: 27 0.223817 0.300994 2.00000000 :BAN00028: 28 0.226064 0.330465 1.99961150 :BAN00029: 29 0.270039 0.359449 1.92605399 :BAN00030: 30 0.270039 0.359449 1.85889914 :BAN00031: 31 0.307434 0.454402 0.11871189 :BAN00032: 32 0.307700 0.455609 0.09672347 :BAN00033: 33 0.393911 0.527863 0.00000000 :BAN00034: 34 0.393911 0.527863 0.00000000 :BAN00035: 35 0.588044 0.851771 0.00000000 :BAN00036: 36 0.695212 0.862257 0.00000000 :BAN00037: 37 0.771445 0.970835 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83029 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049327 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1833 0.0345 2.1280 4.3100 0.0000 1.3816 1.2365 1.2397 2.3255 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1034 6.1272 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.643407 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643758 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0436 0.0108 0.7442 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0780 2.1693 0.0996 0.0617 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.447702 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.165615799 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5315646271 = 26.1893396121 sum_i Sigma_oo(i)*n(i)/2= 81.9505494058 *n/2= 81.9520381113 :EORB -0.649797673944 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460200672 Ry :2S 001: 2S -59.384739561 Ry :2PP001: 2P* -51.086882565 Ry :2P 001: 2P -50.169466121 Ry :3S 001: 3S -6.055618301 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.750 0.000 0.000 -1422.750 :1S 002: 1S -918.028447270 Ry :2S 002: 2S -117.294119294 Ry :2PP002: 2P* -105.141717723 Ry :2P 002: 2P -102.072335781 Ry :3S 002: 3S -14.906843315 Ry :3PP002: 3P* -10.751541023 Ry :3P 002: 3P -10.319979940 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800442 0.000000 14883.074762 14888.875205 :RTO002: 2 54.280402 0.000000 39112.309425 39166.589827 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6137881 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483934 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433610 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166810 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484902 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431693 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003357 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001724 :DIS : CHARGE DISTANCE ( 0.0003357 for atom 1 spin 1) 0.0002541 :BIG check (qbig,qrms,qtot) 0.112D-03 0.189D-03 0.254D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77570 DISTAN 0.729D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.491D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.258D+01 :INFO : Block 2 0.633D+00 :INFO : Block 3 0.168D+01 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 453 :INFO : Reduction 27.4097 Expected 0.4589 Next 0.0207 All 33.5667 :INFO : Bounds 0.100D+00 0.200D+00 0.484D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.103 RED 27.410 PRED 0.459 NEXT 0.021 :INFO : DMIXM and Projections 0.100D+00 0.207D-01 :DIRP : |BROYD|= 0.625D-04 |PRATT|= 0.151D-03 ANGLE= 85.4 DEGREES :DIRB : |BROYD|= 0.140D-03 |PRATT|= 0.944D-03 ANGLE= 54.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166823 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484910 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431679 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.621971 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.899 0.000 0.000 366.899 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.899 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.899000000 partial forces ------- FeSe.scf0 -------- --------- :ITE477:477. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31464E+00 :EFG001: EFG = 0.43320 *10**21 V / m**2 V20 TOT/SRF= 0.37516 -0.05040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21660 0.00000 0.00000 -0.21660 0.00000 0.00000 0.00000 -0.21660 0.00000 0.00000 -0.21660 0.00000 0.00000 0.00000 0.43320 0.00000 0.00000 0.43320 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.42839 *10**21 V / m**2 V20 TOT/SRF= -3.83510 0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21420 0.00000 0.00000 2.21420 0.00000 0.00000 0.00000 2.21420 0.00000 0.00000 2.21420 0.00000 0.00000 0.00000 -4.42839 0.00000 0.00000 -4.42839 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.550 0.000 0.000 1789.550 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487114E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487114E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460983E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460983E-03 :DEN : DENSITY INTEGRALS = -6223.871977 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65672 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42502 -0.65672 -0.76831 v5,v5c,v5x 0.17183 0.65097 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07538 0.75319 -0.67781 v5,v5c,v5x 0.07538 0.75319 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693999 -3.5693999 -3.5609245 -3.5609245 -3.5573684 :EIG00006: -3.5554869 -3.1243993 -3.1243388 -3.1238906 -3.1238697 :EIG00011: -3.1233937 -3.1233937 -3.1233461 -3.1233461 -3.1226578 :EIG00016: -3.1226146 -0.6613325 -0.5701269 -0.0390397 0.0790499 :EIG00021: 0.0955261 0.0955261 0.1523215 0.1593188 0.1593188 :EIG00026: 0.2854400 0.2879042 0.3304665 0.3455994 0.3455994 :EIG00031: 0.3795012 0.4271814 0.5278631 0.5278631 0.5880446 :EIG00036: 0.7364082 0.7983720 0.8923055 0.8923055 0.9150291 :EIG00041: 1.2863591 1.3448329 1.3572874 1.3694958 1.3755209 :EIG00046: 1.3796206 1.3796206 1.4297785 1.4671961 1.4671961 :EIG00051: 1.5864324 1.5864324 1.6774177 1.7094509 1.8899979 :EIG00056: 1.9657581 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082677 0.146901 2.00000000 :BAN00023: 23 0.101098 0.159611 2.00000000 :BAN00024: 24 0.121900 0.179536 2.00000000 :BAN00025: 25 0.157511 0.241753 2.00000000 :BAN00026: 26 0.202957 0.289279 2.00000000 :BAN00027: 27 0.223817 0.300993 2.00000000 :BAN00028: 28 0.226064 0.330466 1.99960591 :BAN00029: 29 0.270039 0.359449 1.92605685 :BAN00030: 30 0.270039 0.359449 1.85890092 :BAN00031: 31 0.307434 0.454402 0.11871282 :BAN00032: 32 0.307700 0.455610 0.09672350 :BAN00033: 33 0.393911 0.527863 0.00000000 :BAN00034: 34 0.393911 0.527863 0.00000000 :BAN00035: 35 0.588045 0.851771 0.00000000 :BAN00036: 36 0.695213 0.862257 0.00000000 :BAN00037: 37 0.771445 0.970835 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83029 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049325 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1833 0.0345 2.1280 4.3100 0.0000 1.3816 1.2365 1.2397 2.3255 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1034 6.1271 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.642403 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643758 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0436 0.0108 0.7442 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0780 2.1693 0.0996 0.0617 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.447731 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.165595827 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5315646271 = 26.1893396121 sum_i Sigma_oo(i)*n(i)/2= 81.9505494058 *n/2= 81.9520381113 :EORB -0.649797673944 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460201151 Ry :2S 001: 2S -59.384738494 Ry :2PP001: 2P* -51.086881677 Ry :2P 001: 2P -50.169465217 Ry :3S 001: 3S -6.055617345 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.682 0.000 0.000 -1422.682 :1S 002: 1S -918.028442548 Ry :2S 002: 2S -117.294116234 Ry :2PP002: 2P* -105.141714370 Ry :2P 002: 2P -102.072332468 Ry :3S 002: 3S -14.906842938 Ry :3PP002: 3P* -10.751540630 Ry :3P 002: 3P -10.319979585 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800452 0.000000 14883.074292 14888.874744 :RTO002: 2 54.280413 0.000000 39112.309202 39166.589615 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6137904 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483922 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433611 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166823 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484910 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431679 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003272 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001741 :DIS : CHARGE DISTANCE ( 0.0003272 for atom 1 spin 1) 0.0002506 :BIG check (qbig,qrms,qtot) 0.109D-03 0.185D-03 0.251D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.726D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.484D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.263D+01 :INFO : Block 2 0.635D+00 :INFO : Block 3 0.163D+01 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 454 :INFO : Reduction 0.9911 Expected 0.0207 Next 0.0132 All 0.9870 :INFO : Bounds 0.101D+00 0.200D+00 0.756D+01 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.172 RED 0.991 PRED 0.021 NEXT 0.013 :INFO : DMIXM and Projections 0.101D+00 0.132D-01 :DIRP : |BROYD|= 0.651D-04 |PRATT|= 0.155D-03 ANGLE= 88.5 DEGREES :DIRB : |BROYD|= 0.143D-03 |PRATT|= 0.945D-03 ANGLE= 130.8 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166922 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484874 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431665 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.621970 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.868 0.000 0.000 366.868 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.868 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.868000000 partial forces ------- FeSe.scf0 -------- --------- :ITE478:478. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31464E+00 :EFG001: EFG = 0.43511 *10**21 V / m**2 V20 TOT/SRF= 0.37681 -0.05039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21755 0.00000 0.00000 -0.21755 0.00000 0.00000 0.00000 -0.21755 0.00000 0.00000 -0.21755 0.00000 0.00000 0.00000 0.43511 0.00000 0.00000 0.43511 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.42706 *10**21 V / m**2 V20 TOT/SRF= -3.83394 0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21353 0.00000 0.00000 2.21353 0.00000 0.00000 0.00000 2.21353 0.00000 0.00000 2.21353 0.00000 0.00000 0.00000 -4.42706 0.00000 0.00000 -4.42706 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.612 0.000 0.000 1789.612 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487709E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487709E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461022E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461022E-03 :DEN : DENSITY INTEGRALS = -6223.871765 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65672 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42502 -0.65672 -0.76831 v5,v5c,v5x 0.17183 0.65097 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07538 0.75319 -0.67781 v5,v5c,v5x 0.07538 0.75319 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694017 -3.5694017 -3.5609263 -3.5609263 -3.5573666 :EIG00006: -3.5554852 -3.1244015 -3.1243410 -3.1238928 -3.1238719 :EIG00011: -3.1233961 -3.1233961 -3.1233485 -3.1233485 -3.1226603 :EIG00016: -3.1226170 -0.6613328 -0.5701274 -0.0390392 0.0790493 :EIG00021: 0.0955261 0.0955261 0.1523201 0.1593186 0.1593186 :EIG00026: 0.2854408 0.2879048 0.3304648 0.3455997 0.3455997 :EIG00031: 0.3794992 0.4271810 0.5278629 0.5278629 0.5880440 :EIG00036: 0.7364071 0.7983728 0.8923056 0.8923056 0.9150298 :EIG00041: 1.2863594 1.3448331 1.3572878 1.3694958 1.3755210 :EIG00046: 1.3796209 1.3796209 1.4297787 1.4671959 1.4671959 :EIG00051: 1.5864322 1.5864322 1.6774146 1.7094511 1.8899958 :EIG00056: 1.9657580 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082677 0.146900 2.00000000 :BAN00023: 23 0.101097 0.159610 2.00000000 :BAN00024: 24 0.121900 0.179536 2.00000000 :BAN00025: 25 0.157511 0.241752 2.00000000 :BAN00026: 26 0.202957 0.289280 2.00000000 :BAN00027: 27 0.223817 0.300994 2.00000000 :BAN00028: 28 0.226064 0.330465 1.99961130 :BAN00029: 29 0.270039 0.359449 1.92605415 :BAN00030: 30 0.270039 0.359449 1.85889943 :BAN00031: 31 0.307434 0.454402 0.11871167 :BAN00032: 32 0.307700 0.455609 0.09672345 :BAN00033: 33 0.393911 0.527863 0.00000000 :BAN00034: 34 0.393911 0.527863 0.00000000 :BAN00035: 35 0.588044 0.851771 0.00000000 :BAN00036: 36 0.695213 0.862257 0.00000000 :BAN00037: 37 0.771445 0.970835 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83029 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049325 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1833 0.0345 2.1280 4.3100 0.0000 1.3816 1.2365 1.2397 2.3255 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1034 6.1271 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.643439 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643760 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0436 0.0108 0.7442 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0780 2.1693 0.0996 0.0617 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.447703 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.165656113 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5315646271 = 26.1893396121 sum_i Sigma_oo(i)*n(i)/2= 81.9505494058 *n/2= 81.9520381113 :EORB -0.649797673944 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460202243 Ry :2S 001: 2S -59.384739043 Ry :2PP001: 2P* -51.086882281 Ry :2P 001: 2P -50.169465816 Ry :3S 001: 3S -6.055617992 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.724 0.000 0.000 -1422.724 :1S 002: 1S -918.028447892 Ry :2S 002: 2S -117.294120911 Ry :2PP002: 2P* -105.141719195 Ry :2P 002: 2P -102.072337273 Ry :3S 002: 3S -14.906845346 Ry :3PP002: 3P* -10.751543029 Ry :3P 002: 3P -10.319981938 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800446 0.000000 14883.074759 14888.875205 :RTO002: 2 54.280437 0.000000 39112.309428 39166.589864 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6137865 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483921 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433631 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166922 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484874 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431665 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003289 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001759 :DIS : CHARGE DISTANCE ( 0.0003289 for atom 1 spin 1) 0.0002524 :BIG check (qbig,qrms,qtot) 0.110D-03 0.186D-03 0.252D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77570 DISTAN 0.728D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.491D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.269D+01 :INFO : Block 2 0.637D+00 :INFO : Block 3 0.159D+01 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 455 :INFO : Reduction 1.0086 Expected 0.0132 Next 0.0093 All 1.0139 :INFO : Bounds 0.999D-01 0.200D+00 0.108D+02 0.999D-01 :DIRM : MEMORY 8/8 RESCALE 4.250 RED 1.009 PRED 0.013 NEXT 0.009 :INFO : DMIXM and Projections 0.999D-01 0.927D-02 :DIRP : |BROYD|= 0.325D-04 |PRATT|= 0.156D-03 ANGLE= 101.1 DEGREES :DIRB : |BROYD|= 0.947D-04 |PRATT|= 0.945D-03 ANGLE= 146.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166952 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484863 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431661 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.621971 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.888 0.000 0.000 366.888 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.888 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.888000000 partial forces ------- FeSe.scf0 -------- --------- :ITE479:479. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31464E+00 :EFG001: EFG = 0.43552 *10**21 V / m**2 V20 TOT/SRF= 0.37717 -0.05039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21776 0.00000 0.00000 -0.21776 0.00000 0.00000 0.00000 -0.21776 0.00000 0.00000 -0.21776 0.00000 0.00000 0.00000 0.43552 0.00000 0.00000 0.43552 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.42647 *10**21 V / m**2 V20 TOT/SRF= -3.83344 0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21324 0.00000 0.00000 2.21324 0.00000 0.00000 0.00000 2.21324 0.00000 0.00000 2.21324 0.00000 0.00000 0.00000 -4.42647 0.00000 0.00000 -4.42647 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.631 0.000 0.000 1789.631 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487980E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487980E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461060E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461060E-03 :DEN : DENSITY INTEGRALS = -6223.871777 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65672 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42503 -0.65672 -0.76831 v5,v5c,v5x 0.17183 0.65097 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07538 0.75319 -0.67781 v5,v5c,v5x 0.07538 0.75319 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694029 -3.5694029 -3.5609276 -3.5609276 -3.5573643 :EIG00006: -3.5554829 -3.1244013 -3.1243408 -3.1238926 -3.1238717 :EIG00011: -3.1233959 -3.1233959 -3.1233484 -3.1233484 -3.1226602 :EIG00016: -3.1226169 -0.6613327 -0.5701274 -0.0390389 0.0790488 :EIG00021: 0.0955265 0.0955265 0.1523189 0.1593188 0.1593188 :EIG00026: 0.2854420 0.2879059 0.3304635 0.3456003 0.3456003 :EIG00031: 0.3794975 0.4271808 0.5278632 0.5278632 0.5880439 :EIG00036: 0.7364065 0.7983735 0.8923056 0.8923056 0.9150305 :EIG00041: 1.2863596 1.3448332 1.3572882 1.3694957 1.3755211 :EIG00046: 1.3796211 1.3796211 1.4297790 1.4671958 1.4671958 :EIG00051: 1.5864322 1.5864322 1.6774132 1.7094514 1.8899949 :EIG00056: 1.9657577 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082678 0.146900 2.00000000 :BAN00023: 23 0.101097 0.159609 2.00000000 :BAN00024: 24 0.121900 0.179536 2.00000000 :BAN00025: 25 0.157511 0.241752 2.00000000 :BAN00026: 26 0.202957 0.289281 2.00000000 :BAN00027: 27 0.223816 0.300995 2.00000000 :BAN00028: 28 0.226065 0.330463 1.99961658 :BAN00029: 29 0.270040 0.359450 1.92605149 :BAN00030: 30 0.270040 0.359450 1.85889766 :BAN00031: 31 0.307435 0.454402 0.11871062 :BAN00032: 32 0.307701 0.455610 0.09672365 :BAN00033: 33 0.393911 0.527863 0.00000000 :BAN00034: 34 0.393911 0.527863 0.00000000 :BAN00035: 35 0.588044 0.851772 0.00000000 :BAN00036: 36 0.695212 0.862257 0.00000000 :BAN00037: 37 0.771445 0.970834 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83029 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049324 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1833 0.0345 2.1280 4.3100 0.0000 1.3816 1.2365 1.2397 2.3255 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1034 6.1271 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.644481 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643761 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0436 0.0108 0.7442 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0780 2.1693 0.0996 0.0617 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.447695 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.165651023 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5315646271 = 26.1893396121 sum_i Sigma_oo(i)*n(i)/2= 81.9505494058 *n/2= 81.9520381113 :EORB -0.649797673944 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460202186 Ry :2S 001: 2S -59.384739131 Ry :2PP001: 2P* -51.086882351 Ry :2P 001: 2P -50.169465888 Ry :3S 001: 3S -6.055618107 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.739 0.000 0.000 -1422.739 :1S 002: 1S -918.028447731 Ry :2S 002: 2S -117.294120634 Ry :2PP002: 2P* -105.141718932 Ry :2P 002: 2P -102.072337008 Ry :3S 002: 3S -14.906845153 Ry :3PP002: 3P* -10.751542841 Ry :3P 002: 3P -10.319981754 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800441 0.000000 14883.074958 14888.875399 :RTO002: 2 54.280437 0.000000 39112.309490 39166.589928 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6137866 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483911 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433641 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166952 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484863 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431661 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003305 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001773 :DIS : CHARGE DISTANCE ( 0.0003305 for atom 1 spin 1) 0.0002539 :BIG check (qbig,qrms,qtot) 0.110D-03 0.188D-03 0.254D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77571 DISTAN 0.733D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.497D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.274D+01 :INFO : Block 2 0.639D+00 :INFO : Block 3 0.155D+01 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 456 :INFO : Reduction 1.0092 Expected 0.0093 Next 0.0091 All 1.0116 :INFO : Bounds 0.988D-01 0.200D+00 0.110D+02 0.988D-01 :DIRM : MEMORY 8/8 RESCALE 4.327 RED 1.009 PRED 0.009 NEXT 0.009 :INFO : DMIXM and Projections 0.988D-01 0.906D-02 :DIRP : |BROYD|= 0.926D-05 |PRATT|= 0.158D-03 ANGLE= 74.8 DEGREES :DIRB : |BROYD|= 0.125D-04 |PRATT|= 0.946D-03 ANGLE= 99.1 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166974 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484858 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431655 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.621971 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.892 0.000 0.000 366.892 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.892 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.892000000 partial forces ------- FeSe.scf0 -------- --------- :ITE480:480. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31464E+00 :EFG001: EFG = 0.43562 *10**21 V / m**2 V20 TOT/SRF= 0.37726 -0.05039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21781 0.00000 0.00000 -0.21781 0.00000 0.00000 0.00000 -0.21781 0.00000 0.00000 -0.21781 0.00000 0.00000 0.00000 0.43562 0.00000 0.00000 0.43562 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.42642 *10**21 V / m**2 V20 TOT/SRF= -3.83340 0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21321 0.00000 0.00000 2.21321 0.00000 0.00000 0.00000 2.21321 0.00000 0.00000 2.21321 0.00000 0.00000 0.00000 -4.42642 0.00000 0.00000 -4.42642 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.619 0.000 0.000 1789.619 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488024E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488024E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461063E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461063E-03 :DEN : DENSITY INTEGRALS = -6223.871792 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65672 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42503 -0.65672 -0.76831 v5,v5c,v5x 0.17183 0.65097 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07538 0.75319 -0.67781 v5,v5c,v5x 0.07538 0.75319 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694029 -3.5694029 -3.5609275 -3.5609275 -3.5573643 :EIG00006: -3.5554828 -3.1244011 -3.1243406 -3.1238924 -3.1238716 :EIG00011: -3.1233957 -3.1233957 -3.1233482 -3.1233482 -3.1226600 :EIG00016: -3.1226167 -0.6613325 -0.5701272 -0.0390387 0.0790491 :EIG00021: 0.0955267 0.0955267 0.1523191 0.1593190 0.1593190 :EIG00026: 0.2854422 0.2879059 0.3304636 0.3456005 0.3456005 :EIG00031: 0.3794977 0.4271809 0.5278632 0.5278632 0.5880441 :EIG00036: 0.7364067 0.7983737 0.8923058 0.8923058 0.9150307 :EIG00041: 1.2863597 1.3448333 1.3572883 1.3694958 1.3755212 :EIG00046: 1.3796215 1.3796215 1.4297792 1.4671959 1.4671959 :EIG00051: 1.5864322 1.5864322 1.6774132 1.7094516 1.8899950 :EIG00056: 1.9657579 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082678 0.146900 2.00000000 :BAN00023: 23 0.101097 0.159609 2.00000000 :BAN00024: 24 0.121900 0.179537 2.00000000 :BAN00025: 25 0.157511 0.241752 2.00000000 :BAN00026: 26 0.202958 0.289281 2.00000000 :BAN00027: 27 0.223817 0.300995 2.00000000 :BAN00028: 28 0.226065 0.330464 1.99961653 :BAN00029: 29 0.270040 0.359450 1.92605150 :BAN00030: 30 0.270040 0.359450 1.85889753 :BAN00031: 31 0.307435 0.454402 0.11871076 :BAN00032: 32 0.307701 0.455610 0.09672368 :BAN00033: 33 0.393911 0.527863 0.00000000 :BAN00034: 34 0.393911 0.527863 0.00000000 :BAN00035: 35 0.588044 0.851772 0.00000000 :BAN00036: 36 0.695213 0.862257 0.00000000 :BAN00037: 37 0.771445 0.970835 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83029 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049324 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1833 0.0345 2.1280 4.3100 0.0000 1.3816 1.2365 1.2397 2.3255 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1034 6.1271 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.644476 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643762 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0436 0.0108 0.7442 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0780 2.1693 0.0996 0.0617 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.447702 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.165641885 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5315646271 = 26.1893396121 sum_i Sigma_oo(i)*n(i)/2= 81.9505494058 *n/2= 81.9520381113 :EORB -0.649797673944 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460202210 Ry :2S 001: 2S -59.384739262 Ry :2PP001: 2P* -51.086882474 Ry :2P 001: 2P -50.169466011 Ry :3S 001: 3S -6.055618053 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.733 0.000 0.000 -1422.733 :1S 002: 1S -918.028447507 Ry :2S 002: 2S -117.294120342 Ry :2PP002: 2P* -105.141718645 Ry :2P 002: 2P -102.072336721 Ry :3S 002: 3S -14.906844985 Ry :3PP002: 3P* -10.751542675 Ry :3P 002: 3P -10.319981591 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800439 0.000000 14883.074965 14888.875404 :RTO002: 2 54.280436 0.000000 39112.309496 39166.589931 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6137862 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483909 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433645 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166974 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484858 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431655 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003318 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001783 :DIS : CHARGE DISTANCE ( 0.0003318 for atom 1 spin 1) 0.0002550 :BIG check (qbig,qrms,qtot) 0.111D-03 0.188D-03 0.255D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77571 DISTAN 0.732D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.497D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.282D+01 :INFO : Block 2 0.639D+00 :INFO : Block 3 0.153D+01 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 457 :INFO : Reduction 0.9997 Expected 0.0091 Next 0.0093 All 1.0005 :INFO : Bounds 0.987D-01 0.200D+00 0.108D+02 0.987D-01 :DIRM : MEMORY 8/8 RESCALE 4.448 RED 1.000 PRED 0.009 NEXT 0.009 :INFO : DMIXM and Projections 0.987D-01 0.929D-02 :DIRP : |BROYD|= 0.276D-05 |PRATT|= 0.162D-03 ANGLE= 107.8 DEGREES :DIRB : |BROYD|= 0.447D-05 |PRATT|= 0.947D-03 ANGLE= 91.8 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166965 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484860 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431658 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.621971 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.886 0.000 0.000 366.886 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.886 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.886000000 partial forces ------- FeSe.scf0 -------- --------- :ITE481:481. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31464E+00 :EFG001: EFG = 0.43557 *10**21 V / m**2 V20 TOT/SRF= 0.37722 -0.05039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21779 0.00000 0.00000 -0.21779 0.00000 0.00000 0.00000 -0.21779 0.00000 0.00000 -0.21779 0.00000 0.00000 0.00000 0.43557 0.00000 0.00000 0.43557 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.42643 *10**21 V / m**2 V20 TOT/SRF= -3.83340 0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21321 0.00000 0.00000 2.21321 0.00000 0.00000 0.00000 2.21321 0.00000 0.00000 2.21321 0.00000 0.00000 0.00000 -4.42643 0.00000 0.00000 -4.42643 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.623 0.000 0.000 1789.623 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488015E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488015E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461061E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461061E-03 :DEN : DENSITY INTEGRALS = -6223.871788 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65672 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42503 -0.65672 -0.76831 v5,v5c,v5x 0.17183 0.65097 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07538 0.75319 -0.67781 v5,v5c,v5x 0.07538 0.75319 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694029 -3.5694029 -3.5609276 -3.5609276 -3.5573642 :EIG00006: -3.5554828 -3.1244011 -3.1243406 -3.1238925 -3.1238716 :EIG00011: -3.1233958 -3.1233958 -3.1233482 -3.1233482 -3.1226600 :EIG00016: -3.1226168 -0.6613325 -0.5701272 -0.0390387 0.0790490 :EIG00021: 0.0955267 0.0955267 0.1523190 0.1593189 0.1593189 :EIG00026: 0.2854422 0.2879059 0.3304635 0.3456004 0.3456004 :EIG00031: 0.3794976 0.4271809 0.5278632 0.5278632 0.5880440 :EIG00036: 0.7364067 0.7983736 0.8923058 0.8923058 0.9150307 :EIG00041: 1.2863597 1.3448333 1.3572883 1.3694958 1.3755212 :EIG00046: 1.3796214 1.3796214 1.4297792 1.4671959 1.4671959 :EIG00051: 1.5864322 1.5864322 1.6774132 1.7094516 1.8899949 :EIG00056: 1.9657578 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082678 0.146900 2.00000000 :BAN00023: 23 0.101097 0.159609 2.00000000 :BAN00024: 24 0.121900 0.179537 2.00000000 :BAN00025: 25 0.157511 0.241752 2.00000000 :BAN00026: 26 0.202958 0.289281 2.00000000 :BAN00027: 27 0.223817 0.300995 2.00000000 :BAN00028: 28 0.226065 0.330464 1.99961676 :BAN00029: 29 0.270040 0.359450 1.92605139 :BAN00030: 30 0.270040 0.359450 1.85889749 :BAN00031: 31 0.307435 0.454402 0.11871068 :BAN00032: 32 0.307701 0.455610 0.09672368 :BAN00033: 33 0.393911 0.527863 0.00000000 :BAN00034: 34 0.393911 0.527863 0.00000000 :BAN00035: 35 0.588044 0.851772 0.00000000 :BAN00036: 36 0.695213 0.862257 0.00000000 :BAN00037: 37 0.771445 0.970835 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83029 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049324 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1833 0.0345 2.1280 4.3100 0.0000 1.3816 1.2365 1.2397 2.3255 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1034 6.1271 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.644517 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643762 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0436 0.0108 0.7442 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0780 2.1693 0.0996 0.0617 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.447708 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.165643886 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5315646271 = 26.1893396121 sum_i Sigma_oo(i)*n(i)/2= 81.9505494058 *n/2= 81.9520381113 :EORB -0.649797673944 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460202199 Ry :2S 001: 2S -59.384739250 Ry :2PP001: 2P* -51.086882462 Ry :2P 001: 2P -50.169465999 Ry :3S 001: 3S -6.055618079 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.735 0.000 0.000 -1422.735 :1S 002: 1S -918.028447637 Ry :2S 002: 2S -117.294120455 Ry :2PP002: 2P* -105.141718764 Ry :2P 002: 2P -102.072336838 Ry :3S 002: 3S -14.906845003 Ry :3PP002: 3P* -10.751542692 Ry :3P 002: 3P -10.319981607 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800439 0.000000 14883.074965 14888.875404 :RTO002: 2 54.280435 0.000000 39112.309496 39166.589931 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6137863 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483910 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433643 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166965 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484860 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431658 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003315 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001779 :DIS : CHARGE DISTANCE ( 0.0003315 for atom 1 spin 1) 0.0002547 :BIG check (qbig,qrms,qtot) 0.111D-03 0.188D-03 0.255D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77571 DISTAN 0.732D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.497D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.289D+01 :INFO : Block 2 0.639D+00 :INFO : Block 3 0.152D+01 :INFO : Dynamic rescale 0.457D+01 :INFO : Number of Memory Steps 8 Skipping 458 :INFO : Reduction 1.0002 Expected 0.0093 Next 0.0067 All 1.0000 :INFO : Bounds 0.987D-01 0.200D+00 0.149D+02 0.987D-01 :DIRM : MEMORY 8/8 RESCALE 4.567 RED 1.000 PRED 0.009 NEXT 0.007 :INFO : DMIXM and Projections 0.987D-01 0.670D-02 :DIRP : |BROYD|= 0.198D-04 |PRATT|= 0.167D-03 ANGLE= 113.9 DEGREES :DIRB : |BROYD|= 0.564D-04 |PRATT|= 0.947D-03 ANGLE= 124.2 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166955 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484869 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431653 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.621971 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.888 0.000 0.000 366.888 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.888 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.888000000 partial forces ------- FeSe.scf0 -------- --------- :ITE482:482. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31464E+00 :EFG001: EFG = 0.43596 *10**21 V / m**2 V20 TOT/SRF= 0.37755 -0.05039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21798 0.00000 0.00000 -0.21798 0.00000 0.00000 0.00000 -0.21798 0.00000 0.00000 -0.21798 0.00000 0.00000 0.00000 0.43596 0.00000 0.00000 0.43596 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.42635 *10**21 V / m**2 V20 TOT/SRF= -3.83334 0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21318 0.00000 0.00000 2.21318 0.00000 0.00000 0.00000 2.21318 0.00000 0.00000 2.21318 0.00000 0.00000 0.00000 -4.42635 0.00000 0.00000 -4.42635 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.654 0.000 0.000 1789.654 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487982E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487982E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461102E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461102E-03 :DEN : DENSITY INTEGRALS = -6223.871796 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65672 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42502 -0.65672 -0.76831 v5,v5c,v5x 0.17183 0.65097 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07538 0.75319 -0.67781 v5,v5c,v5x 0.07538 0.75319 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694032 -3.5694032 -3.5609278 -3.5609278 -3.5573644 :EIG00006: -3.5554830 -3.1244011 -3.1243406 -3.1238924 -3.1238715 :EIG00011: -3.1233957 -3.1233957 -3.1233482 -3.1233482 -3.1226600 :EIG00016: -3.1226167 -0.6613328 -0.5701276 -0.0390388 0.0790489 :EIG00021: 0.0955265 0.0955265 0.1523188 0.1593186 0.1593186 :EIG00026: 0.2854420 0.2879058 0.3304634 0.3456002 0.3456002 :EIG00031: 0.3794974 0.4271807 0.5278630 0.5278630 0.5880437 :EIG00036: 0.7364064 0.7983735 0.8923056 0.8923056 0.9150305 :EIG00041: 1.2863596 1.3448331 1.3572881 1.3694956 1.3755211 :EIG00046: 1.3796213 1.3796213 1.4297789 1.4671957 1.4671957 :EIG00051: 1.5864320 1.5864320 1.6774126 1.7094514 1.8899945 :EIG00056: 1.9657576 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082678 0.146900 2.00000000 :BAN00023: 23 0.101097 0.159608 2.00000000 :BAN00024: 24 0.121900 0.179536 2.00000000 :BAN00025: 25 0.157511 0.241752 2.00000000 :BAN00026: 26 0.202957 0.289281 2.00000000 :BAN00027: 27 0.223816 0.300995 2.00000000 :BAN00028: 28 0.226065 0.330463 1.99961662 :BAN00029: 29 0.270040 0.359450 1.92605139 :BAN00030: 30 0.270040 0.359450 1.85889768 :BAN00031: 31 0.307435 0.454402 0.11871068 :BAN00032: 32 0.307701 0.455609 0.09672363 :BAN00033: 33 0.393911 0.527863 0.00000000 :BAN00034: 34 0.393911 0.527863 0.00000000 :BAN00035: 35 0.588044 0.851772 0.00000000 :BAN00036: 36 0.695212 0.862257 0.00000000 :BAN00037: 37 0.771444 0.970834 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83029 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049324 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1833 0.0345 2.1280 4.3100 0.0000 1.3816 1.2365 1.2397 2.3255 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1034 6.1271 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.644527 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643762 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0436 0.0108 0.7442 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0780 2.1693 0.0996 0.0617 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.447692 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.165651344 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5315646271 = 26.1893396121 sum_i Sigma_oo(i)*n(i)/2= 81.9505494058 *n/2= 81.9520381113 :EORB -0.649797673944 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460201578 Ry :2S 001: 2S -59.384739187 Ry :2PP001: 2P* -51.086882326 Ry :2P 001: 2P -50.169465870 Ry :3S 001: 3S -6.055618315 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.754 0.000 0.000 -1422.754 :1S 002: 1S -918.028447062 Ry :2S 002: 2S -117.294119902 Ry :2PP002: 2P* -105.141718196 Ry :2P 002: 2P -102.072336273 Ry :3S 002: 3S -14.906844922 Ry :3PP002: 3P* -10.751542616 Ry :3P 002: 3P -10.319981542 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800438 0.000000 14883.075051 14888.875489 :RTO002: 2 54.280439 0.000000 39112.309505 39166.589944 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6137857 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483909 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433648 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166955 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484869 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431653 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003338 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001790 :DIS : CHARGE DISTANCE ( 0.0003338 for atom 1 spin 1) 0.0002564 :BIG check (qbig,qrms,qtot) 0.111D-03 0.189D-03 0.256D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77570 DISTAN 0.736D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.499D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.296D+01 :INFO : Block 2 0.635D+00 :INFO : Block 3 0.157D+01 :INFO : Dynamic rescale 0.470D+01 :INFO : Number of Memory Steps 8 Skipping 459 :INFO : Reduction 1.0045 Expected 0.0067 Next 0.0170 All 1.0035 :INFO : Bounds 0.984D-01 0.200D+00 0.589D+01 0.984D-01 :DIRM : MEMORY 8/8 RESCALE 4.701 RED 1.005 PRED 0.007 NEXT 0.017 :INFO : DMIXM and Projections 0.984D-01 0.170D-01 :DIRP : |BROYD|= 0.350D-04 |PRATT|= 0.172D-03 ANGLE= 65.9 DEGREES :DIRB : |BROYD|= 0.113D-03 |PRATT|= 0.948D-03 ANGLE= 53.2 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167023 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484842 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431647 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.621971 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.900 0.000 0.000 366.900 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.900 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.900000000 partial forces ------- FeSe.scf0 -------- --------- :ITE483:483. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31464E+00 :EFG001: EFG = 0.43655 *10**21 V / m**2 V20 TOT/SRF= 0.37807 -0.05039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21828 0.00000 0.00000 -0.21828 0.00000 0.00000 0.00000 -0.21828 0.00000 0.00000 -0.21828 0.00000 0.00000 0.00000 0.43655 0.00000 0.00000 0.43655 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.42650 *10**21 V / m**2 V20 TOT/SRF= -3.83346 0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21325 0.00000 0.00000 2.21325 0.00000 0.00000 0.00000 2.21325 0.00000 0.00000 2.21325 0.00000 0.00000 0.00000 -4.42650 0.00000 0.00000 -4.42650 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.584 0.000 0.000 1789.584 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488316E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488316E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460994E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4460994E-03 :DEN : DENSITY INTEGRALS = -6223.871709 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65672 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42502 -0.65672 -0.76831 v5,v5c,v5x 0.17183 0.65097 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07538 0.75319 -0.67781 v5,v5c,v5x 0.07538 0.75319 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694024 -3.5694024 -3.5609271 -3.5609271 -3.5573657 :EIG00006: -3.5554843 -3.1244020 -3.1243415 -3.1238933 -3.1238725 :EIG00011: -3.1233967 -3.1233967 -3.1233491 -3.1233491 -3.1226610 :EIG00016: -3.1226177 -0.6613332 -0.5701280 -0.0390391 0.0790491 :EIG00021: 0.0955261 0.0955261 0.1523197 0.1593184 0.1593184 :EIG00026: 0.2854414 0.2879052 0.3304642 0.3455999 0.3455999 :EIG00031: 0.3794984 0.4271805 0.5278626 0.5278626 0.5880435 :EIG00036: 0.7364064 0.7983734 0.8923057 0.8923057 0.9150305 :EIG00041: 1.2863595 1.3448334 1.3572880 1.3694958 1.3755210 :EIG00046: 1.3796211 1.3796211 1.4297789 1.4671956 1.4671956 :EIG00051: 1.5864318 1.5864318 1.6774115 1.7094512 1.8899935 :EIG00056: 1.9657581 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082677 0.146900 2.00000000 :BAN00023: 23 0.101097 0.159609 2.00000000 :BAN00024: 24 0.121900 0.179536 2.00000000 :BAN00025: 25 0.157511 0.241752 2.00000000 :BAN00026: 26 0.202957 0.289281 2.00000000 :BAN00027: 27 0.223817 0.300994 2.00000000 :BAN00028: 28 0.226065 0.330464 1.99961366 :BAN00029: 29 0.270040 0.359450 1.92605310 :BAN00030: 30 0.270040 0.359450 1.85889836 :BAN00031: 31 0.307435 0.454402 0.11871131 :BAN00032: 32 0.307700 0.455609 0.09672356 :BAN00033: 33 0.393911 0.527863 0.00000000 :BAN00034: 34 0.393911 0.527863 0.00000000 :BAN00035: 35 0.588043 0.851771 0.00000000 :BAN00036: 36 0.695212 0.862256 0.00000000 :BAN00037: 37 0.771445 0.970834 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83029 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049323 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1833 0.0345 2.1280 4.3100 0.0000 1.3816 1.2365 1.2397 2.3255 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1034 6.1271 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.643925 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643763 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0436 0.0108 0.7442 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0780 2.1693 0.0996 0.0617 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.447727 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.165673289 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5315646271 = 26.1893396121 sum_i Sigma_oo(i)*n(i)/2= 81.9505494058 *n/2= 81.9520381113 :EORB -0.649797673944 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460207093 Ry :2S 001: 2S -59.384741136 Ry :2PP001: 2P* -51.086884727 Ry :2P 001: 2P -50.169468230 Ry :3S 001: 3S -6.055618201 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.708 0.000 0.000 -1422.708 :1S 002: 1S -918.028445688 Ry :2S 002: 2S -117.294119801 Ry :2PP002: 2P* -105.141717895 Ry :2P 002: 2P -102.072336000 Ry :3S 002: 3S -14.906845935 Ry :3PP002: 3P* -10.751543608 Ry :3P 002: 3P -10.319982539 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800438 0.000000 14883.075124 14888.875562 :RTO002: 2 54.280455 0.000000 39112.309522 39166.589977 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6137847 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483900 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433661 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167023 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484842 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431647 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003274 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001800 :DIS : CHARGE DISTANCE ( 0.0003274 for atom 1 spin 1) 0.0002537 :BIG check (qbig,qrms,qtot) 0.109D-03 0.187D-03 0.254D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77570 DISTAN 0.730D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.494D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.298D+01 :INFO : Block 2 0.630D+00 :INFO : Block 3 0.164D+01 :INFO : Dynamic rescale 0.476D+01 :INFO : Number of Memory Steps 8 Skipping 460 :INFO : Reduction 0.9915 Expected 0.0170 Next 0.0077 All 0.9913 :INFO : Bounds 0.992D-01 0.200D+00 0.129D+02 0.992D-01 :DIRM : MEMORY 8/8 RESCALE 4.756 RED 0.991 PRED 0.017 NEXT 0.008 :INFO : DMIXM and Projections 0.992D-01 0.774D-02 :DIRP : |BROYD|= 0.530D-04 |PRATT|= 0.174D-03 ANGLE= 112.5 DEGREES :DIRB : |BROYD|= 0.158D-03 |PRATT|= 0.949D-03 ANGLE= 126.3 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6166918 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484886 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431655 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.621970 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.876 0.000 0.000 366.876 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.876 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.876000000 partial forces ------- FeSe.scf0 -------- --------- :ITE484:484. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31464E+00 :EFG001: EFG = 0.43555 *10**21 V / m**2 V20 TOT/SRF= 0.37720 -0.05039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21777 0.00000 0.00000 -0.21777 0.00000 0.00000 0.00000 -0.21777 0.00000 0.00000 -0.21777 0.00000 0.00000 0.00000 0.43555 0.00000 0.00000 0.43555 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.42638 *10**21 V / m**2 V20 TOT/SRF= -3.83336 0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21319 0.00000 0.00000 2.21319 0.00000 0.00000 0.00000 2.21319 0.00000 0.00000 2.21319 0.00000 0.00000 0.00000 -4.42638 0.00000 0.00000 -4.42638 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.674 0.000 0.000 1789.674 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487802E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487802E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461147E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4461147E-03 :DEN : DENSITY INTEGRALS = -6223.871823 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65672 0.65097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42502 -0.65672 -0.76831 v5,v5c,v5x 0.17183 0.65097 -0.47914 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07538 0.75319 -0.67781 v5,v5c,v5x 0.07538 0.75319 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694033 -3.5694033 -3.5609280 -3.5609280 -3.5573637 :EIG00006: -3.5554823 -3.1244008 -3.1243403 -3.1238922 -3.1238713 :EIG00011: -3.1233955 -3.1233955 -3.1233479 -3.1233479 -3.1226597 :EIG00016: -3.1226164 -0.6613327 -0.5701274 -0.0390387 0.0790490 :EIG00021: 0.0955267 0.0955267 0.1523187 0.1593188 0.1593188 :EIG00026: 0.2854424 0.2879061 0.3304632 0.3456005 0.3456005 :EIG00031: 0.3794972 0.4271808 0.5278631 0.5278631 0.5880440 :EIG00036: 0.7364065 0.7983736 0.8923057 0.8923057 0.9150305 :EIG00041: 1.2863596 1.3448330 1.3572881 1.3694954 1.3755211 :EIG00046: 1.3796215 1.3796215 1.4297790 1.4671956 1.4671956 :EIG00051: 1.5864320 1.5864320 1.6774133 1.7094515 1.8899951 :EIG00056: 1.9657575 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082678 0.146900 2.00000000 :BAN00023: 23 0.101097 0.159608 2.00000000 :BAN00024: 24 0.121900 0.179536 2.00000000 :BAN00025: 25 0.157511 0.241752 2.00000000 :BAN00026: 26 0.202958 0.289282 2.00000000 :BAN00027: 27 0.223817 0.300995 2.00000000 :BAN00028: 28 0.226065 0.330463 1.99961763 :BAN00029: 29 0.270040 0.359450 1.92605078 :BAN00030: 30 0.270040 0.359450 1.85889714 :BAN00031: 31 0.307435 0.454402 0.11871064 :BAN00032: 32 0.307701 0.455609 0.09672381 :BAN00033: 33 0.393911 0.527863 0.00000000 :BAN00034: 34 0.393911 0.527863 0.00000000 :BAN00035: 35 0.588044 0.851772 0.00000000 :BAN00036: 36 0.695212 0.862257 0.00000000 :BAN00037: 37 0.771444 0.970835 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83029 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049326 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1833 0.0345 2.1280 4.3100 0.0000 1.3816 1.2365 1.2397 2.3255 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7526 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: 0.3217 0.0517 0.3907 0.1034 6.1272 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.644778 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643762 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0436 0.0108 0.7442 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1235 0.0002 -2.7294 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: 0.1028 0.0780 2.1693 0.0996 0.0617 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.447722 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000007 :SUM : SUM OF EIGENVALUES = -103.165637187 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5315646271 = 26.1893396121 sum_i Sigma_oo(i)*n(i)/2= 81.9505494058 *n/2= 81.9520381113 :EORB -0.649797673944 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460199164 Ry :2S 001: 2S -59.384738444 Ry :2PP001: 2P* -51.086881379 Ry :2P 001: 2P -50.169464940 Ry :3S 001: 3S -6.055618204 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.768 0.000 0.000 -1422.768 :1S 002: 1S -918.028448194 Ry :2S 002: 2S -117.294120324 Ry :2PP002: 2P* -105.141718731 Ry :2P 002: 2P -102.072336792 Ry :3S 002: 3S -14.906844660 Ry :3PP002: 3P* -10.751542364 Ry :3P 002: 3P -10.319981284 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800436 0.000000 14883.074996 14888.875432 :RTO002: 2 54.280431 0.000000 39112.309495 39166.589927 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6137880 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483930 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433652 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6166918 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484886 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431655 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003385 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001796 :DIS : CHARGE DISTANCE ( 0.0003385 for atom 1 spin 1) 0.0002590 :BIG check (qbig,qrms,qtot) 0.113D-03 0.192D-03 0.259D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77571 DISTAN 0.738D-03 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.501D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.315D+01 :INFO : Block 2 0.627D+00 :INFO : Block 3 0.167D+01 :INFO : Dynamic rescale 0.504D+01 :INFO : Number of Memory Steps 8 Skipping 461 :INFO : Reduction 1.0118 Expected 0.0077 Next 0.2364 All 1.0128 :INFO : Bounds 0.980D-01 0.200D+00 0.423D+00 0.980D-01 :DIRM : MEMORY 8/8 RESCALE 5.042 RED 1.012 PRED 0.008 NEXT 0.236 :INFO : DMIXM and Projections 0.980D-01 0.236D+00 :DIRP : |BROYD|= 0.251D-02 |PRATT|= 0.184D-03 ANGLE= 41.0 DEGREES :DIRB : |BROYD|= 0.777D-02 |PRATT|= 0.951D-03 ANGLE= 27.2 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6171037 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482744 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431738 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.621968 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.906 0.000 0.000 366.906 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.906 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.906000000 partial forces ------- FeSe.scf0 -------- --------- :ITE485:485. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31464E+00 :EFG001: EFG = 0.46657 *10**21 V / m**2 V20 TOT/SRF= 0.40406 -0.05028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23329 0.00000 0.00000 -0.23329 0.00000 0.00000 0.00000 -0.23329 0.00000 0.00000 -0.23329 0.00000 0.00000 0.00000 0.46657 0.00000 0.00000 0.46657 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 Se VCOUL-ZERO = 0.12974E+00 :EFG002: EFG = -4.43143 *10**21 V / m**2 V20 TOT/SRF= -3.83773 0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21571 0.00000 0.00000 2.21571 0.00000 0.00000 0.00000 2.21571 0.00000 0.00000 2.21571 0.00000 0.00000 0.00000 -4.43143 0.00000 0.00000 -4.43143 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.121 0.000 0.000 1788.121 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492447E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492447E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457270E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457270E-03 :DEN : DENSITY INTEGRALS = -6223.872241 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65674 0.65104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42505 -0.65674 -0.76831 v5,v5c,v5x 0.17188 0.65104 -0.47915 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07545 0.75327 -0.67782 v5,v5c,v5x 0.07545 0.75327 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693448 -3.5693448 -3.5608695 -3.5608695 -3.5575596 :EIG00006: -3.5556785 -3.1243649 -3.1243044 -3.1238555 -3.1238346 :EIG00011: -3.1233589 -3.1233589 -3.1233113 -3.1233113 -3.1226230 :EIG00016: -3.1225797 -0.6612908 -0.5700838 -0.0390161 0.0791057 :EIG00021: 0.0955066 0.0955066 0.1524017 0.1593347 0.1593347 :EIG00026: 0.2853300 0.2878161 0.3305389 0.3455532 0.3455532 :EIG00031: 0.3795909 0.4272211 0.5278553 0.5278553 0.5880823 :EIG00036: 0.7364542 0.7983534 0.8923554 0.8923554 0.9150196 :EIG00041: 1.2863832 1.3448609 1.3573192 1.3695411 1.3755547 :EIG00046: 1.3796469 1.3796469 1.4298113 1.4672350 1.4672350 :EIG00051: 1.5864683 1.5864683 1.6774592 1.7094610 1.8900402 :EIG00056: 1.9658169 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082663 0.146938 2.00000000 :BAN00023: 23 0.101147 0.159686 2.00000000 :BAN00024: 24 0.121913 0.179543 2.00000000 :BAN00025: 25 0.157528 0.241786 2.00000000 :BAN00026: 26 0.202930 0.289166 2.00000000 :BAN00027: 27 0.223853 0.300924 2.00000000 :BAN00028: 28 0.226026 0.330539 1.99924731 :BAN00029: 29 0.269976 0.359411 1.92622387 :BAN00030: 30 0.269976 0.359411 1.85906669 :BAN00031: 31 0.307364 0.454407 0.11878190 :BAN00032: 32 0.307629 0.455614 0.09669230 :BAN00033: 33 0.393897 0.527855 0.00000000 :BAN00034: 34 0.393897 0.527855 0.00000000 :BAN00035: 35 0.588082 0.851792 0.00000000 :BAN00036: 36 0.695226 0.862294 0.00000000 :BAN00037: 37 0.771486 0.970870 0.00000000 Energy to separate low and high energystates: -0.08902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83029 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049696 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1836 0.0345 2.1280 4.3100 0.0000 1.3821 1.2358 1.2392 2.3265 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0518 0.3907 0.1034 6.1275 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.570027 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643552 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183610.0436 0.0108 0.7441 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0781 2.1691 0.0996 0.0617 0.2134 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.446613 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.164991562 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5315646271 = 26.1893396121 sum_i Sigma_oo(i)*n(i)/2= 81.9505494058 *n/2= 81.9520381113 :EORB -0.649797673944 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460276365 Ry :2S 001: 2S -59.384782946 Ry :2PP001: 2P* -51.086930102 Ry :2P 001: 2P -50.169513294 Ry :3S 001: 3S -6.055644604 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1421.825 0.000 0.000 -1421.825 :1S 002: 1S -918.028436497 Ry :2S 002: 2S -117.294106534 Ry :2PP002: 2P* -105.141705758 Ry :2P 002: 2P -102.072323678 Ry :3S 002: 3S -14.906809052 Ry :3PP002: 3P* -10.751506570 Ry :3P 002: 3P -10.319945019 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800739 0.000000 14883.069789 14888.870528 :RTO002: 2 54.280013 0.000000 39112.309895 39166.589908 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6134612 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0487632 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431547 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6171037 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482744 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431738 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004554 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000462 :DIS : CHARGE DISTANCE ( 0.0004554 for atom 1 spin 1) 0.0002508 :BIG check (qbig,qrms,qtot) 0.152D-03 0.229D-03 0.251D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77687 DISTAN 0.839D-03 % :CHARG: CLM CHARGE TOTAL 3.20606 DISTAN 0.266D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.297D+01 :INFO : Block 2 0.628D+00 :INFO : Block 3 0.169D+01 :INFO : Dynamic rescale 0.475D+01 :INFO : Number of Memory Steps 8 Skipping 462 :INFO : Reduction 0.8867 Expected 0.2364 Next 0.7481 All 0.5613 :INFO : Bounds 0.175D+00 0.200D+00 0.134D+00 0.134D+00 :DIRM : MEMORY 8/8 RESCALE 4.753 RED 0.887 PRED 0.236 NEXT 0.748 :INFO : DMIXM and Projections 0.134D+00 0.748D+00 :DIRP : |BROYD|= 0.110D-02 |PRATT|= 0.269D-03 ANGLE= 38.7 DEGREES :DIRB : |BROYD|= 0.155D-02 |PRATT|= 0.726D-03 ANGLE= 60.7 DEGREES MSEC1 MIXING SCHEME WITH 0.134 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168141 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484041 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431888 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.622080 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.296 0.000 0.000 366.296 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.296 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.296000000 partial forces ------- FeSe.scf0 -------- --------- :ITE486:486. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31462E+00 :EFG001: EFG = 0.44842 *10**21 V / m**2 V20 TOT/SRF= 0.38835 -0.05036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22421 0.00000 0.00000 -0.22421 0.00000 0.00000 0.00000 -0.22421 0.00000 0.00000 -0.22421 0.00000 0.00000 0.00000 0.44842 0.00000 0.00000 0.44842 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 Se VCOUL-ZERO = 0.12972E+00 :EFG002: EFG = -4.43970 *10**21 V / m**2 V20 TOT/SRF= -3.84489 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21985 0.00000 0.00000 2.21985 0.00000 0.00000 0.00000 2.21985 0.00000 0.00000 2.21985 0.00000 0.00000 0.00000 -4.43970 0.00000 0.00000 -4.43970 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.225 0.000 0.000 1788.225 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486556E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486556E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457758E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4457758E-03 :DEN : DENSITY INTEGRALS = -6223.876028 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65670 0.65102 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42501 -0.65670 -0.76830 v5,v5c,v5x 0.17186 0.65102 -0.47916 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07542 0.75322 -0.67781 v5,v5c,v5x 0.07542 0.75322 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5692843 -3.5692843 -3.5608084 -3.5608084 -3.5574745 :EIG00006: -3.5555931 -3.1243735 -3.1243130 -3.1238645 -3.1238436 :EIG00011: -3.1233671 -3.1233671 -3.1233196 -3.1233196 -3.1226308 :EIG00016: -3.1225875 -0.6613089 -0.5701015 -0.0390264 0.0791144 :EIG00021: 0.0955280 0.0955280 0.1524332 0.1593352 0.1593352 :EIG00026: 0.2853886 0.2878647 0.3305861 0.3455964 0.3455964 :EIG00031: 0.3796400 0.4272146 0.5278753 0.5278753 0.5880689 :EIG00036: 0.7364637 0.7983582 0.8923398 0.8923398 0.9150133 :EIG00041: 1.2863757 1.3448515 1.3573009 1.3695303 1.3755413 :EIG00046: 1.3796351 1.3796351 1.4297925 1.4672220 1.4672220 :EIG00051: 1.5864589 1.5864589 1.6774651 1.7094542 1.8900355 :EIG00056: 1.9658125 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082681 0.146937 2.00000000 :BAN00023: 23 0.101155 0.159718 2.00000000 :BAN00024: 24 0.121928 0.179550 2.00000000 :BAN00025: 25 0.157528 0.241827 2.00000000 :BAN00026: 26 0.202972 0.289227 2.00000000 :BAN00027: 27 0.223877 0.300964 2.00000000 :BAN00028: 28 0.226060 0.330586 1.99921153 :BAN00029: 29 0.270030 0.359448 1.92623848 :BAN00030: 30 0.270030 0.359448 1.85901910 :BAN00031: 31 0.307424 0.454429 0.11880273 :BAN00032: 32 0.307689 0.455636 0.09672815 :BAN00033: 33 0.393948 0.527875 0.00000000 :BAN00034: 34 0.393948 0.527875 0.00000000 :BAN00035: 35 0.588069 0.851783 0.00000000 :BAN00036: 36 0.695236 0.862289 0.00000000 :BAN00037: 37 0.771483 0.970868 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83034 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048710 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4382 6.1825 0.0345 2.1281 4.3101 0.0000 1.3828 1.2356 1.2379 2.3261 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0516 0.3908 0.1034 6.1264 0.2525 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.512287 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643944 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.184010.0436 0.0108 0.7443 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0781 2.1695 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.471861 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.164051841 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5364980468 = 26.1905291387 sum_i Sigma_oo(i)*n(i)/2= 81.9578648565 *n/2= 82.0130629129 :EORB -0.658042955718 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460158133 Ry :2S 001: 2S -59.384672091 Ry :2PP001: 2P* -51.086817706 Ry :2P 001: 2P -50.169401046 Ry :3S 001: 3S -6.055572167 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1421.815 0.000 0.000 -1421.815 :1S 002: 1S -918.028412636 Ry :2S 002: 2S -117.294093008 Ry :2PP002: 2P* -105.141690324 Ry :2P 002: 2P -102.072308515 Ry :3S 002: 3S -14.906816921 Ry :3PP002: 3P* -10.751514443 Ry :3P 002: 3P -10.319953260 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801003 0.000000 14883.067378 14888.868381 :RTO002: 2 54.279731 0.000000 39112.308098 39166.587829 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146487 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0477770 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6435471 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168141 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484041 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431888 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006908 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003172 :DIS : CHARGE DISTANCE ( 0.0006908 for atom 1 spin 1) 0.0005040 :BIG check (qbig,qrms,qtot) 0.230D-03 0.380D-03 0.504D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77620 DISTAN 0.549D-03 % :CHARG: CLM CHARGE TOTAL 3.20606 DISTAN 0.422D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.300D+01 :INFO : Block 2 0.632D+00 :INFO : Block 3 0.161D+01 :INFO : Dynamic rescale 0.478D+01 :INFO : Number of Memory Steps 8 Skipping 463 :INFO : Reduction 1.2148 Expected 0.7481 Next 0.2197 All 1.4939 :INFO : Bounds 0.895D-01 0.200D+00 0.455D+00 0.895D-01 :DIRM : MEMORY 8/8 RESCALE 4.784 RED 1.215 PRED 0.748 NEXT 0.220 :INFO : DMIXM and Projections 0.895D-01 0.220D+00 :DIRP : |BROYD|= 0.469D-03 |PRATT|= 0.119D-03 ANGLE= 61.2 DEGREES :DIRB : |BROYD|= 0.893D-03 |PRATT|= 0.727D-03 ANGLE= 49.0 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169098 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483528 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431923 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.630415 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.410 0.000 0.000 366.410 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.410 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.410000000 partial forces ------- FeSe.scf0 -------- --------- :ITE487:487. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31462E+00 :EFG001: EFG = 0.45720 *10**21 V / m**2 V20 TOT/SRF= 0.39594 -0.05033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22860 0.00000 0.00000 -0.22860 0.00000 0.00000 0.00000 -0.22860 0.00000 0.00000 -0.22860 0.00000 0.00000 0.00000 0.45720 0.00000 0.00000 0.45720 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.43325 *10**21 V / m**2 V20 TOT/SRF= -3.83930 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21662 0.00000 0.00000 2.21662 0.00000 0.00000 0.00000 2.21662 0.00000 0.00000 2.21662 0.00000 0.00000 0.00000 -4.43325 0.00000 0.00000 -4.43325 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.757 0.000 0.000 1788.757 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489451E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489451E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458062E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458062E-03 :DEN : DENSITY INTEGRALS = -6223.873860 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65673 0.65103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42503 -0.65673 -0.76831 v5,v5c,v5x 0.17187 0.65103 -0.47916 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07543 0.75324 -0.67781 v5,v5c,v5x 0.07543 0.75324 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693386 -3.5693386 -3.5608630 -3.5608630 -3.5575078 :EIG00006: -3.5556266 -3.1243643 -3.1243038 -3.1238552 -3.1238343 :EIG00011: -3.1233584 -3.1233584 -3.1233109 -3.1233109 -3.1226224 :EIG00016: -3.1225792 -0.6613039 -0.5700962 -0.0390251 0.0790956 :EIG00021: 0.0955126 0.0955126 0.1523931 0.1593301 0.1593301 :EIG00026: 0.2853608 0.2878420 0.3305374 0.3455698 0.3455698 :EIG00031: 0.3795878 0.4272140 0.5278622 0.5278622 0.5880690 :EIG00036: 0.7364457 0.7983550 0.8923399 0.8923399 0.9150167 :EIG00041: 1.2863776 1.3448525 1.3573073 1.3695301 1.3755430 :EIG00046: 1.3796335 1.3796335 1.4297980 1.4672245 1.4672245 :EIG00051: 1.5864604 1.5864604 1.6774509 1.7094540 1.8900293 :EIG00056: 1.9658038 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082668 0.146930 2.00000000 :BAN00023: 23 0.101139 0.159678 2.00000000 :BAN00024: 24 0.121912 0.179541 2.00000000 :BAN00025: 25 0.157523 0.241789 2.00000000 :BAN00026: 26 0.202942 0.289198 2.00000000 :BAN00027: 27 0.223850 0.300945 2.00000000 :BAN00028: 28 0.226037 0.330537 1.99930124 :BAN00029: 29 0.269998 0.359424 1.92619896 :BAN00030: 30 0.269998 0.359424 1.85902616 :BAN00031: 31 0.307388 0.454412 0.11877046 :BAN00032: 32 0.307654 0.455619 0.09670317 :BAN00033: 33 0.393912 0.527862 0.00000000 :BAN00034: 34 0.393912 0.527862 0.00000000 :BAN00035: 35 0.588069 0.851783 0.00000000 :BAN00036: 36 0.695225 0.862285 0.00000000 :BAN00037: 37 0.771477 0.970862 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83030 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048937 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1827 0.0345 2.1281 4.3101 0.0000 1.3828 1.2357 1.2380 2.3262 0.0000 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: 0.0621 -0.6220 6.0473 -3.5326 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0516 0.3908 0.1034 6.1266 0.2525 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.517999 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643836 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183910.0436 0.0108 0.7443 1.4396 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0781 2.1694 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.470249 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.164886679 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5364980468 = 26.1905291387 sum_i Sigma_oo(i)*n(i)/2= 81.9578648565 *n/2= 82.0130629129 :EORB -0.658042955718 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460222099 Ry :2S 001: 2S -59.384739093 Ry :2PP001: 2P* -51.086884636 Ry :2P 001: 2P -50.169467975 Ry :3S 001: 3S -6.055621704 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.165 0.000 0.000 -1422.165 :1S 002: 1S -918.028416337 Ry :2S 002: 2S -117.294091690 Ry :2PP002: 2P* -105.141689889 Ry :2P 002: 2P -102.072307960 Ry :3S 002: 3S -14.906807939 Ry :3PP002: 3P* -10.751505530 Ry :3P 002: 3P -10.319944250 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801056 0.000000 14883.069997 14888.871053 :RTO002: 2 54.279647 0.000000 39112.309103 39166.588750 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144120 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480037 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6434388 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169098 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483528 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431923 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004306 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002181 :DIS : CHARGE DISTANCE ( 0.0004306 for atom 1 spin 1) 0.0003244 :BIG check (qbig,qrms,qtot) 0.144D-03 0.241D-03 0.324D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77639 DISTAN 0.491D-03 % :CHARG: CLM CHARGE TOTAL 3.20606 DISTAN 0.271D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.299D+01 :INFO : Block 2 0.638D+00 :INFO : Block 3 0.153D+01 :INFO : Dynamic rescale 0.473D+01 :INFO : Number of Memory Steps 8 Skipping 464 :INFO : Reduction 0.7791 Expected 0.2197 Next 0.3274 All 0.6508 :INFO : Bounds 0.137D+00 0.200D+00 0.305D+00 0.137D+00 :DIRM : MEMORY 8/8 RESCALE 4.732 RED 0.779 PRED 0.220 NEXT 0.327 :INFO : DMIXM and Projections 0.137D+00 0.327D+00 :DIRP : |BROYD|= 0.301D-03 |PRATT|= 0.161D-03 ANGLE= 50.8 DEGREES :DIRB : |BROYD|= 0.964D-03 |PRATT|= 0.727D-03 ANGLE= 46.6 DEGREES MSEC1 MIXING SCHEME WITH 0.137 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169199 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483359 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432041 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.630467 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.592 0.000 0.000 366.592 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.592 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.592000000 partial forces ------- FeSe.scf0 -------- --------- :ITE488:488. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31462E+00 :EFG001: EFG = 0.46072 *10**21 V / m**2 V20 TOT/SRF= 0.39899 -0.05032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23036 0.00000 0.00000 -0.23036 0.00000 0.00000 0.00000 -0.23036 0.00000 0.00000 -0.23036 0.00000 0.00000 0.00000 0.46072 0.00000 0.00000 0.46072 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 Se VCOUL-ZERO = 0.12973E+00 :EFG002: EFG = -4.42958 *10**21 V / m**2 V20 TOT/SRF= -3.83613 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21479 0.00000 0.00000 2.21479 0.00000 0.00000 0.00000 2.21479 0.00000 0.00000 2.21479 0.00000 0.00000 0.00000 -4.42958 0.00000 0.00000 -4.42958 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.394 0.000 0.000 1789.394 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490594E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490594E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458513E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458513E-03 :DEN : DENSITY INTEGRALS = -6223.872695 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65675 0.65103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42505 -0.65675 -0.76831 v5,v5c,v5x 0.17188 0.65103 -0.47915 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07543 0.75324 -0.67781 v5,v5c,v5x 0.07543 0.75324 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693819 -3.5693819 -3.5609066 -3.5609066 -3.5575198 :EIG00006: -3.5556386 -3.1243555 -3.1242951 -3.1238464 -3.1238255 :EIG00011: -3.1233499 -3.1233499 -3.1233024 -3.1233024 -3.1226141 :EIG00016: -3.1225709 -0.6613042 -0.5700958 -0.0390275 0.0790759 :EIG00021: 0.0955009 0.0955009 0.1523561 0.1593240 0.1593240 :EIG00026: 0.2853467 0.2878307 0.3304958 0.3455521 0.3455521 :EIG00031: 0.3795430 0.4272113 0.5278533 0.5278533 0.5880643 :EIG00036: 0.7364275 0.7983521 0.8923341 0.8923341 0.9150177 :EIG00041: 1.2863772 1.3448502 1.3573083 1.3695261 1.3755400 :EIG00046: 1.3796266 1.3796266 1.4297977 1.4672232 1.4672232 :EIG00051: 1.5864591 1.5864591 1.6774370 1.7094509 1.8900208 :EIG00056: 1.9657917 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082658 0.146921 2.00000000 :BAN00023: 23 0.101122 0.159642 2.00000000 :BAN00024: 24 0.121898 0.179533 2.00000000 :BAN00025: 25 0.157517 0.241756 2.00000000 :BAN00026: 26 0.202921 0.289183 2.00000000 :BAN00027: 27 0.223825 0.300936 2.00000000 :BAN00028: 28 0.226020 0.330496 1.99938885 :BAN00029: 29 0.269977 0.359408 1.92615961 :BAN00030: 30 0.269977 0.359408 1.85902270 :BAN00031: 31 0.307366 0.454398 0.11874173 :BAN00032: 32 0.307631 0.455606 0.09668711 :BAN00033: 33 0.393885 0.527853 0.00000000 :BAN00034: 34 0.393885 0.527853 0.00000000 :BAN00035: 35 0.588064 0.851778 0.00000000 :BAN00036: 36 0.695215 0.862280 0.00000000 :BAN00037: 37 0.771469 0.970854 0.00000000 Energy to separate low and high energystates: -0.08903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83027 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049084 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1829 0.0345 2.1280 4.3101 0.0000 1.3828 1.2358 1.2381 2.3262 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0516 0.3908 0.1033 6.1267 0.2525 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.526868 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643761 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0436 0.0108 0.7443 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7292 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: 0.1028 0.0781 2.1693 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.469116 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.165490372 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5364980468 = 26.1905291387 sum_i Sigma_oo(i)*n(i)/2= 81.9578648565 *n/2= 82.0130629129 :EORB -0.658042955718 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460253638 Ry :2S 001: 2S -59.384778262 Ry :2PP001: 2P* -51.086922969 Ry :2P 001: 2P -50.169506378 Ry :3S 001: 3S -6.055655947 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.553 0.000 0.000 -1422.553 :1S 002: 1S -918.028410148 Ry :2S 002: 2S -117.294083816 Ry :2PP002: 2P* -105.141682297 Ry :2P 002: 2P -102.072300334 Ry :3S 002: 3S -14.906798995 Ry :3PP002: 3P* -10.751496664 Ry :3P 002: 3P -10.319935404 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801113 0.000000 14883.072042 14888.873155 :RTO002: 2 54.279569 0.000000 39112.309585 39166.589154 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142682 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481502 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433641 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169199 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483359 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432041 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002697 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001439 :DIS : CHARGE DISTANCE ( 0.0002697 for atom 1 spin 1) 0.0002068 :BIG check (qbig,qrms,qtot) 0.899D-04 0.153D-03 0.207D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77636 DISTAN 0.442D-03 % :CHARG: CLM CHARGE TOTAL 3.20606 DISTAN 0.164D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.290D+01 :INFO : Block 2 0.644D+00 :INFO : Block 3 0.145D+01 :INFO : Dynamic rescale 0.455D+01 :INFO : Number of Memory Steps 8 Skipping 465 :INFO : Reduction 0.7671 Expected 0.3274 Next 0.2909 All 0.6231 :INFO : Bounds 0.221D+00 0.200D+00 0.344D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.554 RED 0.767 PRED 0.327 NEXT 0.291 :INFO : DMIXM and Projections 0.200D+00 0.291D+00 :DIRP : |BROYD|= 0.579D-03 |PRATT|= 0.203D-03 ANGLE= 22.6 DEGREES :DIRB : |BROYD|= 0.837D-03 |PRATT|= 0.658D-03 ANGLE= 53.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167935 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483633 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432399 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.630496 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.841 0.000 0.000 366.841 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.841 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.841000000 partial forces ------- FeSe.scf0 -------- --------- :ITE489:489. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.46031 *10**21 V / m**2 V20 TOT/SRF= 0.39864 -0.05034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23015 0.00000 0.00000 -0.23015 0.00000 0.00000 0.00000 -0.23015 0.00000 0.00000 -0.23015 0.00000 0.00000 0.00000 0.46031 0.00000 0.00000 0.46031 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 Se VCOUL-ZERO = 0.12972E+00 :EFG002: EFG = -4.43275 *10**21 V / m**2 V20 TOT/SRF= -3.83887 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21637 0.00000 0.00000 2.21637 0.00000 0.00000 0.00000 2.21637 0.00000 0.00000 2.21637 0.00000 0.00000 0.00000 -4.43275 0.00000 0.00000 -4.43275 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.028 0.000 0.000 1790.028 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488574E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488574E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458684E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458684E-03 :DEN : DENSITY INTEGRALS = -6223.873269 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65675 0.65104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42505 -0.65675 -0.76830 v5,v5c,v5x 0.17189 0.65104 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07541 0.75322 -0.67781 v5,v5c,v5x 0.07541 0.75322 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693966 -3.5693966 -3.5609213 -3.5609213 -3.5575187 :EIG00006: -3.5556375 -3.1243469 -3.1242864 -3.1238379 -3.1238170 :EIG00011: -3.1233408 -3.1233408 -3.1232933 -3.1232933 -3.1226048 :EIG00016: -3.1225616 -0.6613108 -0.5701008 -0.0390358 0.0790616 :EIG00021: 0.0954922 0.0954922 0.1523362 0.1593163 0.1593163 :EIG00026: 0.2853417 0.2878275 0.3304780 0.3455441 0.3455441 :EIG00031: 0.3795256 0.4272082 0.5278500 0.5278500 0.5880531 :EIG00036: 0.7364136 0.7983446 0.8923220 0.8923220 0.9150097 :EIG00041: 1.2863730 1.3448423 1.3573006 1.3695187 1.3755303 :EIG00046: 1.3796114 1.3796114 1.4297881 1.4672168 1.4672168 :EIG00051: 1.5864552 1.5864552 1.6774264 1.7094409 1.8900113 :EIG00056: 1.9657790 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082649 0.146912 2.00000000 :BAN00023: 23 0.101111 0.159623 2.00000000 :BAN00024: 24 0.121887 0.179524 2.00000000 :BAN00025: 25 0.157509 0.241741 2.00000000 :BAN00026: 26 0.202910 0.289179 2.00000000 :BAN00027: 27 0.223809 0.300934 2.00000000 :BAN00028: 28 0.226008 0.330478 1.99942172 :BAN00029: 29 0.269968 0.359399 1.92614498 :BAN00030: 30 0.269968 0.359399 1.85901954 :BAN00031: 31 0.307358 0.454392 0.11872987 :BAN00032: 32 0.307623 0.455599 0.09668388 :BAN00033: 33 0.393876 0.527850 0.00000000 :BAN00034: 34 0.393876 0.527850 0.00000000 :BAN00035: 35 0.588053 0.851767 0.00000000 :BAN00036: 36 0.695207 0.862272 0.00000000 :BAN00037: 37 0.771461 0.970845 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049119 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1829 0.0345 2.1280 4.3101 0.0000 1.3828 1.2359 1.2381 2.3262 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0516 0.3908 0.1033 6.1268 0.2525 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.531345 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643724 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0436 0.0108 0.7443 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0781 2.1692 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.468708 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.165686697 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5364980468 = 26.1905291387 sum_i Sigma_oo(i)*n(i)/2= 81.9578648565 *n/2= 82.0130629129 :EORB -0.658042955718 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460222268 Ry :2S 001: 2S -59.384764721 Ry :2PP001: 2P* -51.086906913 Ry :2P 001: 2P -50.169490548 Ry :3S 001: 3S -6.055664868 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.879 0.000 0.000 -1422.879 :1S 002: 1S -918.028393573 Ry :2S 002: 2S -117.294070637 Ry :2PP002: 2P* -105.141668634 Ry :2P 002: 2P -102.072286746 Ry :3S 002: 3S -14.906789417 Ry :3PP002: 3P* -10.751487149 Ry :3P 002: 3P -10.319925972 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801218 0.000000 14883.072625 14888.873843 :RTO002: 2 54.279427 0.000000 39112.309272 39166.588699 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142715 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481855 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433272 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167935 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483633 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432399 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002478 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000828 :DIS : CHARGE DISTANCE ( 0.0002478 for atom 1 spin 1) 0.0001653 :BIG check (qbig,qrms,qtot) 0.826D-04 0.131D-03 0.165D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77595 DISTAN 0.236D-03 % :CHARG: CLM CHARGE TOTAL 3.20606 DISTAN 0.143D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.289D+01 :INFO : Block 2 0.647D+00 :INFO : Block 3 0.143D+01 :INFO : Dynamic rescale 0.453D+01 :INFO : Number of Memory Steps 8 Skipping 466 :INFO : Reduction 0.7216 Expected 0.2909 Next 0.1481 All 0.8434 :INFO : Bounds 0.237D+00 0.200D+00 0.675D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.529 RED 0.722 PRED 0.291 NEXT 0.148 :INFO : DMIXM and Projections 0.200D+00 0.148D+00 :DIRP : |BROYD|= 0.341D-03 |PRATT|= 0.108D-03 ANGLE= 34.6 DEGREES :DIRB : |BROYD|= 0.502D-03 |PRATT|= 0.554D-03 ANGLE= 76.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167393 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483762 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432541 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.630497 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.149 0.000 0.000 367.149 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.149 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.149000000 partial forces ------- FeSe.scf0 -------- --------- :ITE490:490. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.46380 *10**21 V / m**2 V20 TOT/SRF= 0.40167 -0.05032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23190 0.00000 0.00000 -0.23190 0.00000 0.00000 0.00000 -0.23190 0.00000 0.00000 -0.23190 0.00000 0.00000 0.00000 0.46380 0.00000 0.00000 0.46380 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 Se VCOUL-ZERO = 0.12972E+00 :EFG002: EFG = -4.43444 *10**21 V / m**2 V20 TOT/SRF= -3.84034 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21722 0.00000 0.00000 2.21722 0.00000 0.00000 0.00000 2.21722 0.00000 0.00000 2.21722 0.00000 0.00000 0.00000 -4.43444 0.00000 0.00000 -4.43444 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.054 0.000 0.000 1790.054 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487737E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487737E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458563E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458563E-03 :DEN : DENSITY INTEGRALS = -6223.873029 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65673 0.65103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42503 -0.65673 -0.76830 v5,v5c,v5x 0.17188 0.65103 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67781 v5,v5c,v5x 0.07540 0.75322 -0.67781 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5693974 -3.5693974 -3.5609220 -3.5609220 -3.5575224 :EIG00006: -3.5556411 -3.1243516 -3.1242911 -3.1238426 -3.1238217 :EIG00011: -3.1233451 -3.1233451 -3.1232976 -3.1232976 -3.1226091 :EIG00016: -3.1225658 -0.6613146 -0.5701043 -0.0390394 0.0790593 :EIG00021: 0.0954886 0.0954886 0.1523347 0.1593125 0.1593125 :EIG00026: 0.2853375 0.2878237 0.3304769 0.3455409 0.3455409 :EIG00031: 0.3795256 0.4272050 0.5278469 0.5278469 0.5880480 :EIG00036: 0.7364093 0.7983397 0.8923178 0.8923178 0.9150036 :EIG00041: 1.2863686 1.3448367 1.3572957 1.3695144 1.3755254 :EIG00046: 1.3796071 1.3796071 1.4297835 1.4672117 1.4672117 :EIG00051: 1.5864514 1.5864514 1.6774200 1.7094354 1.8900060 :EIG00056: 1.9657744 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082646 0.146908 2.00000000 :BAN00023: 23 0.101108 0.159621 2.00000000 :BAN00024: 24 0.121884 0.179521 2.00000000 :BAN00025: 25 0.157505 0.241739 2.00000000 :BAN00026: 26 0.202907 0.289174 2.00000000 :BAN00027: 27 0.223807 0.300930 2.00000000 :BAN00028: 28 0.226004 0.330477 1.99941476 :BAN00029: 29 0.269964 0.359396 1.92614823 :BAN00030: 30 0.269964 0.359396 1.85901928 :BAN00031: 31 0.307355 0.454389 0.11873259 :BAN00032: 32 0.307620 0.455596 0.09668513 :BAN00033: 33 0.393874 0.527847 0.00000000 :BAN00034: 34 0.393874 0.527847 0.00000000 :BAN00035: 35 0.588048 0.851762 0.00000000 :BAN00036: 36 0.695202 0.862267 0.00000000 :BAN00037: 37 0.771456 0.970842 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83026 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049111 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1829 0.0345 2.1281 4.3101 0.0000 1.3828 1.2359 1.2381 2.3262 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0515 0.3908 0.1033 6.1267 0.2525 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.530572 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643724 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183810.0436 0.0108 0.7443 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0781 2.1692 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.468801 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.165886287 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5364980468 = 26.1905291387 sum_i Sigma_oo(i)*n(i)/2= 81.9578648565 *n/2= 82.0130629129 :EORB -0.658042955718 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460204029 Ry :2S 001: 2S -59.384755820 Ry :2PP001: 2P* -51.086896722 Ry :2P 001: 2P -50.169480472 Ry :3S 001: 3S -6.055666517 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.872 0.000 0.000 -1422.872 :1S 002: 1S -918.028403043 Ry :2S 002: 2S -117.294080017 Ry :2PP002: 2P* -105.141678172 Ry :2P 002: 2P -102.072296267 Ry :3S 002: 3S -14.906793872 Ry :3PP002: 3P* -10.751491594 Ry :3P 002: 3P -10.319930316 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801224 0.000000 14883.073236 14888.874460 :RTO002: 2 54.279383 0.000000 39112.309409 39166.588792 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142877 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481782 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433264 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167393 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483762 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432541 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002407 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000668 :DIS : CHARGE DISTANCE ( 0.0002407 for atom 1 spin 1) 0.0001538 :BIG check (qbig,qrms,qtot) 0.802D-04 0.125D-03 0.154D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77571 DISTAN 0.143D-03 % :CHARG: CLM CHARGE TOTAL 3.20606 DISTAN 0.147D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.294D+01 :INFO : Block 2 0.647D+00 :INFO : Block 3 0.142D+01 :INFO : Dynamic rescale 0.460D+01 :INFO : Number of Memory Steps 8 Skipping 467 :INFO : Reduction 0.8444 Expected 0.1481 Next 0.0637 All 1.0154 :INFO : Bounds 0.200D+00 0.200D+00 0.157D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.599 RED 0.844 PRED 0.148 NEXT 0.064 :INFO : DMIXM and Projections 0.200D+00 0.637D-01 :DIRP : |BROYD|= 0.162D-03 |PRATT|= 0.666D-04 ANGLE= 49.5 DEGREES :DIRB : |BROYD|= 0.360D-03 |PRATT|= 0.563D-03 ANGLE= 50.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167462 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483704 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432565 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.630494 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.182 0.000 0.000 367.182 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.182 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.182000000 partial forces ------- FeSe.scf0 -------- --------- :ITE491:491. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.46716 *10**21 V / m**2 V20 TOT/SRF= 0.40457 -0.05031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23358 0.00000 0.00000 -0.23358 0.00000 0.00000 0.00000 -0.23358 0.00000 0.00000 -0.23358 0.00000 0.00000 0.00000 0.46716 0.00000 0.00000 0.46716 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.43343 *10**21 V / m**2 V20 TOT/SRF= -3.83947 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21672 0.00000 0.00000 2.21672 0.00000 0.00000 0.00000 2.21672 0.00000 0.00000 2.21672 0.00000 0.00000 0.00000 -4.43343 0.00000 0.00000 -4.43343 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.110 0.000 0.000 1790.110 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488200E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488200E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458605E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458605E-03 :DEN : DENSITY INTEGRALS = -6223.872222 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65673 0.65103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42504 -0.65673 -0.76830 v5,v5c,v5x 0.17188 0.65103 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694130 -3.5694130 -3.5609378 -3.5609378 -3.5575292 :EIG00006: -3.5556480 -3.1243534 -3.1242930 -3.1238444 -3.1238235 :EIG00011: -3.1233470 -3.1233470 -3.1232994 -3.1232994 -3.1226110 :EIG00016: -3.1225677 -0.6613157 -0.5701055 -0.0390409 0.0790528 :EIG00021: 0.0954837 0.0954837 0.1523230 0.1593095 0.1593095 :EIG00026: 0.2853307 0.2878176 0.3304626 0.3455336 0.3455336 :EIG00031: 0.3795105 0.4272021 0.5278418 0.5278418 0.5880456 :EIG00036: 0.7364024 0.7983375 0.8923156 0.8923156 0.9150026 :EIG00041: 1.2863662 1.3448340 1.3572948 1.3695117 1.3755234 :EIG00046: 1.3796056 1.3796056 1.4297829 1.4672093 1.4672093 :EIG00051: 1.5864490 1.5864490 1.6774128 1.7094334 1.8900014 :EIG00056: 1.9657694 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082641 0.146904 2.00000000 :BAN00023: 23 0.101102 0.159610 2.00000000 :BAN00024: 24 0.121878 0.179517 2.00000000 :BAN00025: 25 0.157502 0.241728 2.00000000 :BAN00026: 26 0.202899 0.289167 2.00000000 :BAN00027: 27 0.223799 0.300924 2.00000000 :BAN00028: 28 0.225998 0.330463 1.99943944 :BAN00029: 29 0.269956 0.359389 1.92613664 :BAN00030: 30 0.269956 0.359389 1.85901787 :BAN00031: 31 0.307346 0.454383 0.11872547 :BAN00032: 32 0.307611 0.455590 0.09668058 :BAN00033: 33 0.393864 0.527842 0.00000000 :BAN00034: 34 0.393864 0.527842 0.00000000 :BAN00035: 35 0.588046 0.851761 0.00000000 :BAN00036: 36 0.695197 0.862264 0.00000000 :BAN00037: 37 0.771452 0.970838 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83025 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049157 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1829 0.0345 2.1280 4.3101 0.0000 1.3827 1.2359 1.2381 2.3262 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0515 0.3908 0.1033 6.1268 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.533087 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643704 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0436 0.0108 0.7443 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0781 2.1692 0.0996 0.0618 0.2133 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.468485 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166228775 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5364980468 = 26.1905291387 sum_i Sigma_oo(i)*n(i)/2= 81.9578648565 *n/2= 82.0130629129 :EORB -0.658042955718 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460216361 Ry :2S 001: 2S -59.384771652 Ry :2PP001: 2P* -51.086912179 Ry :2P 001: 2P -50.169495960 Ry :3S 001: 3S -6.055679906 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.907 0.000 0.000 -1422.907 :1S 002: 1S -918.028408284 Ry :2S 002: 2S -117.294084349 Ry :2PP002: 2P* -105.141682693 Ry :2P 002: 2P -102.072300764 Ry :3S 002: 3S -14.906795730 Ry :3PP002: 3P* -10.751493457 Ry :3P 002: 3P -10.319932135 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801219 0.000000 14883.074327 14888.875545 :RTO002: 2 54.279373 0.000000 39112.309720 39166.589093 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142371 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482234 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6433065 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167462 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483704 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432565 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001706 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000470 :DIS : CHARGE DISTANCE ( 0.0001706 for atom 1 spin 1) 0.0001088 :BIG check (qbig,qrms,qtot) 0.569D-04 0.885D-04 0.109D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77565 DISTAN 0.958D-04 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.108D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.300D+01 :INFO : Block 2 0.648D+00 :INFO : Block 3 0.140D+01 :INFO : Dynamic rescale 0.469D+01 :INFO : Number of Memory Steps 8 Skipping 468 :INFO : Reduction 0.7011 Expected 0.0637 Next 0.0258 All 0.7307 :INFO : Bounds 0.274D+00 0.200D+00 0.388D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.686 RED 0.701 PRED 0.064 NEXT 0.026 :INFO : DMIXM and Projections 0.200D+00 0.258D-01 :DIRP : |BROYD|= 0.541D-04 |PRATT|= 0.454D-04 ANGLE= 63.6 DEGREES :DIRB : |BROYD|= 0.170D-03 |PRATT|= 0.412D-03 ANGLE= 48.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167572 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483667 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432548 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.630503 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.203 0.000 0.000 367.203 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.203 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.203000000 partial forces ------- FeSe.scf0 -------- --------- :ITE492:492. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.46728 *10**21 V / m**2 V20 TOT/SRF= 0.40468 -0.05031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23364 0.00000 0.00000 -0.23364 0.00000 0.00000 0.00000 -0.23364 0.00000 0.00000 -0.23364 0.00000 0.00000 0.00000 0.46728 0.00000 0.00000 0.46728 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.43378 *10**21 V / m**2 V20 TOT/SRF= -3.83976 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21689 0.00000 0.00000 2.21689 0.00000 0.00000 0.00000 2.21689 0.00000 0.00000 2.21689 0.00000 0.00000 0.00000 -4.43378 0.00000 0.00000 -4.43378 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.064 0.000 0.000 1790.064 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488296E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488296E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458567E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458567E-03 :DEN : DENSITY INTEGRALS = -6223.871899 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65674 0.65103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42504 -0.65674 -0.76830 v5,v5c,v5x 0.17188 0.65103 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694216 -3.5694216 -3.5609464 -3.5609464 -3.5575321 :EIG00006: -3.5556508 -3.1243536 -3.1242931 -3.1238445 -3.1238236 :EIG00011: -3.1233470 -3.1233470 -3.1232995 -3.1232995 -3.1226110 :EIG00016: -3.1225677 -0.6613164 -0.5701063 -0.0390420 0.0790489 :EIG00021: 0.0954813 0.0954813 0.1523161 0.1593079 0.1593079 :EIG00026: 0.2853278 0.2878149 0.3304546 0.3455299 0.3455299 :EIG00031: 0.3795019 0.4272003 0.5278392 0.5278392 0.5880447 :EIG00036: 0.7363990 0.7983366 0.8923142 0.8923142 0.9150025 :EIG00041: 1.2863650 1.3448330 1.3572944 1.3695103 1.3755226 :EIG00046: 1.3796047 1.3796047 1.4297826 1.4672084 1.4672084 :EIG00051: 1.5864478 1.5864478 1.6774105 1.7094328 1.8899997 :EIG00056: 1.9657666 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082639 0.146902 2.00000000 :BAN00023: 23 0.101099 0.159603 2.00000000 :BAN00024: 24 0.121875 0.179515 2.00000000 :BAN00025: 25 0.157501 0.241722 2.00000000 :BAN00026: 26 0.202895 0.289165 2.00000000 :BAN00027: 27 0.223794 0.300922 2.00000000 :BAN00028: 28 0.225995 0.330455 1.99945451 :BAN00029: 29 0.269952 0.359385 1.92612961 :BAN00030: 30 0.269952 0.359385 1.85901664 :BAN00031: 31 0.307342 0.454379 0.11872104 :BAN00032: 32 0.307607 0.455587 0.09667820 :BAN00033: 33 0.393859 0.527839 0.00000000 :BAN00034: 34 0.393859 0.527839 0.00000000 :BAN00035: 35 0.588045 0.851760 0.00000000 :BAN00036: 36 0.695195 0.862262 0.00000000 :BAN00037: 37 0.771450 0.970836 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83024 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049181 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1830 0.0345 2.1280 4.3101 0.0000 1.3827 1.2359 1.2381 2.3262 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0515 0.3908 0.1033 6.1268 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.534735 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643694 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0436 0.0108 0.7443 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0781 2.1692 0.0996 0.0618 0.2132 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.468360 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166393253 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5364980468 = 26.1905291387 sum_i Sigma_oo(i)*n(i)/2= 81.9578648565 *n/2= 82.0130629129 :EORB -0.658042955718 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460225655 Ry :2S 001: 2S -59.384781030 Ry :2PP001: 2P* -51.086921588 Ry :2P 001: 2P -50.169505365 Ry :3S 001: 3S -6.055686898 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.876 0.000 0.000 -1422.876 :1S 002: 1S -918.028404996 Ry :2S 002: 2S -117.294081936 Ry :2PP002: 2P* -105.141680095 Ry :2P 002: 2P -102.072298192 Ry :3S 002: 3S -14.906795800 Ry :3PP002: 3P* -10.751493523 Ry :3P 002: 3P -10.319932242 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801218 0.000000 14883.074633 14888.875851 :RTO002: 2 54.279387 0.000000 39112.309714 39166.589101 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142085 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482475 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432968 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167572 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483667 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432548 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001366 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000392 :DIS : CHARGE DISTANCE ( 0.0001366 for atom 1 spin 1) 0.0000879 :BIG check (qbig,qrms,qtot) 0.455D-04 0.711D-04 0.879D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77562 DISTAN 0.804D-04 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.871D-03 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.305D+01 :INFO : Block 2 0.648D+00 :INFO : Block 3 0.140D+01 :INFO : Dynamic rescale 0.477D+01 :INFO : Number of Memory Steps 8 Skipping 469 :INFO : Reduction 0.8243 Expected 0.0258 Next 0.0136 All 0.8098 :INFO : Bounds 0.247D+00 0.200D+00 0.734D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.773 RED 0.824 PRED 0.026 NEXT 0.014 :INFO : DMIXM and Projections 0.200D+00 0.136D-01 :DIRP : |BROYD|= 0.232D-04 |PRATT|= 0.388D-04 ANGLE= 59.6 DEGREES :DIRB : |BROYD|= 0.990D-04 |PRATT|= 0.333D-03 ANGLE= 49.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167633 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483647 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432536 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.630508 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.188 0.000 0.000 367.188 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.188 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.188000000 partial forces ------- FeSe.scf0 -------- --------- :ITE493:493. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.46673 *10**21 V / m**2 V20 TOT/SRF= 0.40420 -0.05031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23337 0.00000 0.00000 -0.23337 0.00000 0.00000 0.00000 -0.23337 0.00000 0.00000 -0.23337 0.00000 0.00000 0.00000 0.46673 0.00000 0.00000 0.46673 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.43430 *10**21 V / m**2 V20 TOT/SRF= -3.84021 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21715 0.00000 0.00000 2.21715 0.00000 0.00000 0.00000 2.21715 0.00000 0.00000 2.21715 0.00000 0.00000 0.00000 -4.43430 0.00000 0.00000 -4.43430 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.035 0.000 0.000 1790.035 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488256E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488256E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458543E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458543E-03 :DEN : DENSITY INTEGRALS = -6223.871731 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65674 0.65103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42504 -0.65674 -0.76830 v5,v5c,v5x 0.17188 0.65103 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694261 -3.5694261 -3.5609509 -3.5609509 -3.5575330 :EIG00006: -3.5556518 -3.1243539 -3.1242935 -3.1238449 -3.1238240 :EIG00011: -3.1233472 -3.1233472 -3.1232997 -3.1232997 -3.1226112 :EIG00016: -3.1225679 -0.6613168 -0.5701066 -0.0390425 0.0790467 :EIG00021: 0.0954801 0.0954801 0.1523124 0.1593071 0.1593071 :EIG00026: 0.2853266 0.2878138 0.3304503 0.3455282 0.3455282 :EIG00031: 0.3794973 0.4271995 0.5278380 0.5278380 0.5880444 :EIG00036: 0.7363974 0.7983363 0.8923134 0.8923134 0.9150026 :EIG00041: 1.2863645 1.3448325 1.3572942 1.3695096 1.3755223 :EIG00046: 1.3796042 1.3796042 1.4297825 1.4672080 1.4672080 :EIG00051: 1.5864473 1.5864473 1.6774100 1.7094326 1.8899993 :EIG00056: 1.9657652 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082638 0.146901 2.00000000 :BAN00023: 23 0.101097 0.159599 2.00000000 :BAN00024: 24 0.121874 0.179514 2.00000000 :BAN00025: 25 0.157500 0.241719 2.00000000 :BAN00026: 26 0.202893 0.289163 2.00000000 :BAN00027: 27 0.223791 0.300921 2.00000000 :BAN00028: 28 0.225993 0.330450 1.99946311 :BAN00029: 29 0.269950 0.359384 1.92612557 :BAN00030: 30 0.269950 0.359384 1.85901582 :BAN00031: 31 0.307339 0.454378 0.11871849 :BAN00032: 32 0.307605 0.455585 0.09667701 :BAN00033: 33 0.393856 0.527838 0.00000000 :BAN00034: 34 0.393856 0.527838 0.00000000 :BAN00035: 35 0.588044 0.851759 0.00000000 :BAN00036: 36 0.695194 0.862261 0.00000000 :BAN00037: 37 0.771449 0.970835 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83024 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049193 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1830 0.0345 2.1280 4.3101 0.0000 1.3827 1.2359 1.2381 2.3261 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0515 0.3908 0.1033 6.1268 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.535752 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643689 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0436 0.0108 0.7443 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0781 2.1692 0.0996 0.0618 0.2132 0.0105 0.2524 :VZZ002: EFG INSIDE SPHERE 2 = -4.468248 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166478952 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5364980468 = 26.1905291387 sum_i Sigma_oo(i)*n(i)/2= 81.9578648565 *n/2= 82.0130629129 :EORB -0.658042955718 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460229552 Ry :2S 001: 2S -59.384785283 Ry :2PP001: 2P* -51.086925815 Ry :2P 001: 2P -50.169509594 Ry :3S 001: 3S -6.055690346 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.857 0.000 0.000 -1422.857 :1S 002: 1S -918.028403949 Ry :2S 002: 2S -117.294081185 Ry :2PP002: 2P* -105.141679274 Ry :2P 002: 2P -102.072297381 Ry :3S 002: 3S -14.906796060 Ry :3PP002: 3P* -10.751493780 Ry :3P 002: 3P -10.319932514 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801219 0.000000 14883.074682 14888.875901 :RTO002: 2 54.279397 0.000000 39112.309695 39166.589093 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141940 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482597 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432918 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167633 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483647 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432536 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001199 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000354 :DIS : CHARGE DISTANCE ( 0.0001199 for atom 1 spin 1) 0.0000776 :BIG check (qbig,qrms,qtot) 0.400D-04 0.625D-04 0.776D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77561 DISTAN 0.720D-04 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.765D-03 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.311D+01 :INFO : Block 2 0.649D+00 :INFO : Block 3 0.138D+01 :INFO : Dynamic rescale 0.486D+01 :INFO : Number of Memory Steps 8 Skipping 470 :INFO : Reduction 0.8867 Expected 0.0136 Next 0.0320 All 0.8785 :INFO : Bounds 0.228D+00 0.200D+00 0.312D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.861 RED 0.887 PRED 0.014 NEXT 0.032 :INFO : DMIXM and Projections 0.200D+00 0.320D-01 :DIRP : |BROYD|= 0.706D-04 |PRATT|= 0.353D-04 ANGLE= 43.9 DEGREES :DIRB : |BROYD|= 0.383D-03 |PRATT|= 0.293D-03 ANGLE= 48.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167844 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483564 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432514 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.630510 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.178 0.000 0.000 367.178 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.178 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.178000000 partial forces ------- FeSe.scf0 -------- --------- :ITE494:494. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.46452 *10**21 V / m**2 V20 TOT/SRF= 0.40228 -0.05031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23226 0.00000 0.00000 -0.23226 0.00000 0.00000 0.00000 -0.23226 0.00000 0.00000 -0.23226 0.00000 0.00000 0.00000 0.46452 0.00000 0.00000 0.46452 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.43594 *10**21 V / m**2 V20 TOT/SRF= -3.84164 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21797 0.00000 0.00000 2.21797 0.00000 0.00000 0.00000 2.21797 0.00000 0.00000 2.21797 0.00000 0.00000 0.00000 -4.43594 0.00000 0.00000 -4.43594 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.025 0.000 0.000 1790.025 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488132E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488132E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458527E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458527E-03 :DEN : DENSITY INTEGRALS = -6223.871108 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65675 0.65103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42505 -0.65675 -0.76830 v5,v5c,v5x 0.17188 0.65103 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694426 -3.5694426 -3.5609675 -3.5609675 -3.5575363 :EIG00006: -3.5556551 -3.1243548 -3.1242943 -3.1238457 -3.1238248 :EIG00011: -3.1233476 -3.1233476 -3.1233001 -3.1233001 -3.1226114 :EIG00016: -3.1225682 -0.6613171 -0.5701069 -0.0390437 0.0790393 :EIG00021: 0.0954762 0.0954762 0.1522985 0.1593050 0.1593050 :EIG00026: 0.2853223 0.2878101 0.3304345 0.3455220 0.3455220 :EIG00031: 0.3794802 0.4271977 0.5278343 0.5278343 0.5880439 :EIG00036: 0.7363920 0.7983354 0.8923111 0.8923111 0.9150032 :EIG00041: 1.2863636 1.3448316 1.3572944 1.3695077 1.3755219 :EIG00046: 1.3796027 1.3796027 1.4297823 1.4672076 1.4672076 :EIG00051: 1.5864464 1.5864464 1.6774092 1.7094323 1.8899988 :EIG00056: 1.9657605 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082634 0.146898 2.00000000 :BAN00023: 23 0.101091 0.159586 2.00000000 :BAN00024: 24 0.121869 0.179512 2.00000000 :BAN00025: 25 0.157498 0.241707 2.00000000 :BAN00026: 26 0.202885 0.289159 2.00000000 :BAN00027: 27 0.223782 0.300918 2.00000000 :BAN00028: 28 0.225988 0.330434 1.99949487 :BAN00029: 29 0.269943 0.359378 1.92611030 :BAN00030: 30 0.269943 0.359378 1.85901390 :BAN00031: 31 0.307332 0.454372 0.11870873 :BAN00032: 32 0.307597 0.455580 0.09667220 :BAN00033: 33 0.393846 0.527834 0.00000000 :BAN00034: 34 0.393846 0.527834 0.00000000 :BAN00035: 35 0.588044 0.851758 0.00000000 :BAN00036: 36 0.695192 0.862259 0.00000000 :BAN00037: 37 0.771446 0.970831 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83023 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049243 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1830 0.0345 2.1280 4.3101 0.0000 1.3827 1.2360 1.2382 2.3261 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0515 0.3908 0.1033 6.1269 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.539487 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643667 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0436 0.0108 0.7442 1.4395 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0781 2.1692 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.467805 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166774363 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5364980468 = 26.1905291387 sum_i Sigma_oo(i)*n(i)/2= 81.9578648565 *n/2= 82.0130629129 :EORB -0.658042955718 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460240617 Ry :2S 001: 2S -59.384799527 Ry :2PP001: 2P* -51.086939719 Ry :2P 001: 2P -50.169523527 Ry :3S 001: 3S -6.055703002 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.849 0.000 0.000 -1422.849 :1S 002: 1S -918.028404731 Ry :2S 002: 2S -117.294081540 Ry :2PP002: 2P* -105.141679669 Ry :2P 002: 2P -102.072297770 Ry :3S 002: 3S -14.906796655 Ry :3PP002: 3P* -10.751494370 Ry :3P 002: 3P -10.319933109 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801230 0.000000 14883.074778 14888.876009 :RTO002: 2 54.279416 0.000000 39112.309720 39166.589136 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141386 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483096 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432695 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167844 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483564 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432514 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000554 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000164 :DIS : CHARGE DISTANCE ( 0.0000554 for atom 1 spin 1) 0.0000359 :BIG check (qbig,qrms,qtot) 0.185D-04 0.289D-04 0.359D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77561 DISTAN 0.349D-04 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.351D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.338D+01 :INFO : Block 2 0.649D+00 :INFO : Block 3 0.136D+01 :INFO : Dynamic rescale 0.528D+01 :INFO : Number of Memory Steps 8 Skipping 471 :INFO : Reduction 0.4722 Expected 0.0320 Next 0.0779 All 0.4599 :INFO : Bounds 0.400D+00 0.200D+00 0.128D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 5.275 RED 0.472 PRED 0.032 NEXT 0.078 :INFO : DMIXM and Projections 0.200D+00 0.779D-01 :DIRP : |BROYD|= 0.633D-04 |PRATT|= 0.186D-04 ANGLE= 42.7 DEGREES :DIRB : |BROYD|= 0.319D-03 |PRATT|= 0.135D-03 ANGLE= 48.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168010 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483496 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432499 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.630520 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.176 0.000 0.000 367.176 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.176 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.176000000 partial forces ------- FeSe.scf0 -------- --------- :ITE495:495. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.46264 *10**21 V / m**2 V20 TOT/SRF= 0.40066 -0.05031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23132 0.00000 0.00000 -0.23132 0.00000 0.00000 0.00000 -0.23132 0.00000 0.00000 -0.23132 0.00000 0.00000 0.00000 0.46264 0.00000 0.00000 0.46264 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.43729 *10**21 V / m**2 V20 TOT/SRF= -3.84281 0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21865 0.00000 0.00000 2.21865 0.00000 0.00000 0.00000 2.21865 0.00000 0.00000 2.21865 0.00000 0.00000 0.00000 -4.43729 0.00000 0.00000 -4.43729 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.024 0.000 0.000 1790.024 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488022E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488022E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458530E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458530E-03 :DEN : DENSITY INTEGRALS = -6223.870620 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65676 0.65103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42506 -0.65676 -0.76830 v5,v5c,v5x 0.17188 0.65103 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694558 -3.5694558 -3.5609808 -3.5609808 -3.5575389 :EIG00006: -3.5556577 -3.1243553 -3.1242948 -3.1238462 -3.1238253 :EIG00011: -3.1233478 -3.1233478 -3.1233002 -3.1233002 -3.1226114 :EIG00016: -3.1225682 -0.6613171 -0.5701069 -0.0390444 0.0790335 :EIG00021: 0.0954732 0.0954732 0.1522876 0.1593035 0.1593035 :EIG00026: 0.2853189 0.2878072 0.3304219 0.3455171 0.3455171 :EIG00031: 0.3794666 0.4271964 0.5278314 0.5278314 0.5880438 :EIG00036: 0.7363879 0.7983348 0.8923095 0.8923095 0.9150038 :EIG00041: 1.2863630 1.3448309 1.3572947 1.3695062 1.3755217 :EIG00046: 1.3796018 1.3796018 1.4297823 1.4672073 1.4672073 :EIG00051: 1.5864458 1.5864458 1.6774089 1.7094324 1.8899990 :EIG00056: 1.9657569 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082632 0.146895 2.00000000 :BAN00023: 23 0.101086 0.159575 2.00000000 :BAN00024: 24 0.121865 0.179510 2.00000000 :BAN00025: 25 0.157496 0.241697 2.00000000 :BAN00026: 26 0.202879 0.289155 2.00000000 :BAN00027: 27 0.223775 0.300915 2.00000000 :BAN00028: 28 0.225984 0.330422 1.99951965 :BAN00029: 29 0.269937 0.359373 1.92609812 :BAN00030: 30 0.269937 0.359373 1.85901262 :BAN00031: 31 0.307326 0.454368 0.11870116 :BAN00032: 32 0.307591 0.455576 0.09666845 :BAN00033: 33 0.393839 0.527831 0.00000000 :BAN00034: 34 0.393839 0.527831 0.00000000 :BAN00035: 35 0.588044 0.851757 0.00000000 :BAN00036: 36 0.695190 0.862258 0.00000000 :BAN00037: 37 0.771444 0.970829 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83022 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049283 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3839 6.4381 6.1831 0.0345 2.1280 4.3101 0.0000 1.3827 1.2360 1.2382 2.3261 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0515 0.3908 0.1033 6.1269 0.2524 0.0280 0.1461 :VZZ001: EFG INSIDE SPHERE 1 = 0.542483 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643649 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.183710.0436 0.0108 0.7442 1.4394 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0781 2.1692 0.0996 0.0618 0.2132 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.467452 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.167002046 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5364980468 = 26.1905291387 sum_i Sigma_oo(i)*n(i)/2= 81.9578648565 *n/2= 82.0130629129 :EORB -0.658042955718 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460248924 Ry :2S 001: 2S -59.384810864 Ry :2PP001: 2P* -51.086950726 Ry :2P 001: 2P -50.169534562 Ry :3S 001: 3S -6.055713127 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.850 0.000 0.000 -1422.850 :1S 002: 1S -918.028405733 Ry :2S 002: 2S -117.294082060 Ry :2PP002: 2P* -105.141680253 Ry :2P 002: 2P -102.072298345 Ry :3S 002: 3S -14.906796944 Ry :3PP002: 3P* -10.751494659 Ry :3P 002: 3P -10.319933395 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.801239 0.000000 14883.074833 14888.876071 :RTO002: 2 54.279425 0.000000 39112.309746 39166.589171 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140941 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483500 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432515 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168010 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483496 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432499 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000033 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000014 :DIS : CHARGE DISTANCE ( 0.0000033 for atom 1 spin 1) 0.0000023 :BIG check (qbig,qrms,qtot) 0.109D-05 0.177D-05 0.232D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77561 DISTAN 0.108D-04 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.192D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.293D+01 :INFO : Block 2 0.654D+00 :INFO : Block 3 0.135D+01 :INFO : Dynamic rescale 0.454D+01 :INFO : Number of Memory Steps 8 Skipping 472 :INFO : Reduction 0.2223 Expected 0.0779 Next 0.8303 All 0.0656 :INFO : Bounds 0.400D+00 0.200D+00 0.120D+00 0.120D+00 :DIRM : MEMORY 8/8 RESCALE 4.537 RED 0.222 PRED 0.078 NEXT 0.830 :INFO : DMIXM and Projections 0.120D+00 0.830D+00 :DIRP : |BROYD|= 0.527D-05 |PRATT|= 0.298D-05 ANGLE= 46.9 DEGREES :DIRB : |BROYD|= 0.106D-04 |PRATT|= 0.532D-05 ANGLE= 49.1 DEGREES MSEC1 MIXING SCHEME WITH 0.120 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168008 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483495 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432501 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.630529 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.174 0.000 0.000 367.174 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.174 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.174000000 partial forces ------- FeSe.scf0 -------- --------- :ITE496:496. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.46261 *10**21 V / m**2 V20 TOT/SRF= 0.40063 -0.05031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23130 0.00000 0.00000 -0.23130 0.00000 0.00000 0.00000 -0.23130 0.00000 0.00000 -0.23130 0.00000 0.00000 0.00000 0.46261 0.00000 0.00000 0.46261 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.43730 *10**21 V / m**2 V20 TOT/SRF= -3.84281 0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21865 0.00000 0.00000 2.21865 0.00000 0.00000 0.00000 2.21865 0.00000 0.00000 2.21865 0.00000 0.00000 0.00000 -4.43730 0.00000 0.00000 -4.43730 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.033 0.000 0.000 1790.033 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488019E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488019E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458541E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458541E-03 :DEN : DENSITY INTEGRALS = -6223.870624 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65676 0.65103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42506 -0.65676 -0.76830 v5,v5c,v5x 0.17188 0.65103 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694559 -3.5694559 -3.5609809 -3.5609809 -3.5575391 :EIG00006: -3.5556579 -3.1243551 -3.1242946 -3.1238460 -3.1238251 :EIG00011: -3.1233476 -3.1233476 -3.1233000 -3.1233000 -3.1226112 :EIG00016: -3.1225680 -0.6613170 -0.5701067 -0.0390443 0.0790336 :EIG00021: 0.0954732 0.0954732 0.1522876 0.1593035 0.1593035 :EIG00026: 0.2853188 0.2878071 0.3304219 0.3455170 0.3455170 :EIG00031: 0.3794665 0.4271965 0.5278314 0.5278314 0.5880439 :EIG00036: 0.7363880 0.7983348 0.8923096 0.8923096 0.9150038 :EIG00041: 1.2863631 1.3448309 1.3572948 1.3695062 1.3755218 :EIG00046: 1.3796019 1.3796019 1.4297824 1.4672073 1.4672073 :EIG00051: 1.5864459 1.5864459 1.6774092 1.7094325 1.8899992 :EIG00056: 1.9657569 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082632 0.146895 2.00000000 :BAN00023: 23 0.101086 0.159575 2.00000000 :BAN00024: 24 0.121865 0.179510 2.00000000 :BAN00025: 25 0.157496 0.241697 2.00000000 :BAN00026: 26 0.202879 0.289155 2.00000000 :BAN00027: 27 0.223775 0.300915 2.00000000 :BAN00028: 28 0.225984 0.330422 1.99951967 :BAN00029: 29 0.269937 0.359373 1.92609806 :BAN00030: 30 0.269937 0.359373 1.85901273 :BAN00031: 31 0.307326 0.454368 0.11870116 :BAN00032: 32 0.307591 0.455576 0.09666838 :BAN00033: 33 0.393839 0.527831 0.00000000 :BAN00034: 34 0.393839 0.527831 0.00000000 :BAN00035: 35 0.588044 0.851758 0.00000000 :BAN00036: 36 0.695190 0.862258 0.00000000 :BAN00037: 37 0.771444 0.970829 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83022 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050125 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1840 0.0345 2.1280 4.3101 0.0000 1.3852 1.2358 1.2378 2.3252 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0514 0.3907 0.1032 6.1278 0.2522 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.476130 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.642797 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.182810.0437 0.0108 0.7439 1.4389 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0780 2.1683 0.0996 0.0618 0.2130 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.466481 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169689479 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5615588172 = 26.1932927097 sum_i Sigma_oo(i)*n(i)/2= 81.9749165052 *n/2= 81.9139968005 :EORB -0.639796638902 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460248843 Ry :2S 001: 2S -59.384811047 Ry :2PP001: 2P* -51.086950878 Ry :2P 001: 2P -50.169534717 Ry :3S 001: 3S -6.055713266 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.856 0.000 0.000 -1422.856 :1S 002: 1S -918.028405780 Ry :2S 002: 2S -117.294082062 Ry :2PP002: 2P* -105.141680268 Ry :2P 002: 2P -102.072298358 Ry :3S 002: 3S -14.906796740 Ry :3PP002: 3P* -10.751494456 Ry :3P 002: 3P -10.319933190 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800950 0.000000 14883.074825 14888.875774 :RTO002: 2 54.277984 0.000000 39112.309749 39166.587734 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141143 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0491913 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6424001 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168008 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483495 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432501 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008476 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007643 :DIS : CHARGE DISTANCE ( 0.0008476 for atom 1 spin 1) 0.0008060 :BIG check (qbig,qrms,qtot) 0.283D-03 0.571D-03 0.806D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77562 DISTAN 0.162D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.536D-02 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Block 1 0.284D+01 :INFO : Block 2 0.663D+00 :INFO : Block 3 0.129D+01 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 473 :INFO : Reduction 223.7577 Expected 0.8303 Next 0.0058 All 247.2353 :INFO : Bounds 0.602D-01 0.200D+00 0.171D+02 0.602D-01 :DIRM : MEMORY 8/8 RESCALE 4.379 RED ****** PRED 0.830 NEXT 0.006 :INFO : DMIXM and Projections 0.602D-01 0.584D-02 :DIRP : |BROYD|= 0.269D-04 |PRATT|= 0.216D-03 ANGLE= 67.3 DEGREES :DIRB : |BROYD|= 0.430D-04 |PRATT|= 0.650D-03 ANGLE= 91.1 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167995 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483500 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432503 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.614974 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.177 0.000 0.000 367.177 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.177 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.177000000 partial forces ------- FeSe.scf0 -------- --------- :ITE497:497. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.46358 *10**21 V / m**2 V20 TOT/SRF= 0.40147 -0.05031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23179 0.00000 0.00000 -0.23179 0.00000 0.00000 0.00000 -0.23179 0.00000 0.00000 -0.23179 0.00000 0.00000 0.00000 0.46358 0.00000 0.00000 0.46358 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.43685 *10**21 V / m**2 V20 TOT/SRF= -3.84242 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21842 0.00000 0.00000 2.21842 0.00000 0.00000 0.00000 2.21842 0.00000 0.00000 2.21842 0.00000 0.00000 0.00000 -4.43685 0.00000 0.00000 -4.43685 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.026 0.000 0.000 1790.026 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488134E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488134E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458530E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458530E-03 :DEN : DENSITY INTEGRALS = -6223.870590 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65675 0.65103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42506 -0.65675 -0.76830 v5,v5c,v5x 0.17188 0.65103 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694561 -3.5694561 -3.5609811 -3.5609811 -3.5575397 :EIG00006: -3.5556585 -3.1243553 -3.1242948 -3.1238461 -3.1238253 :EIG00011: -3.1233478 -3.1233478 -3.1233002 -3.1233002 -3.1226115 :EIG00016: -3.1225682 -0.6613174 -0.5701072 -0.0390446 0.0790334 :EIG00021: 0.0954729 0.0954729 0.1522875 0.1593031 0.1593031 :EIG00026: 0.2853184 0.2878066 0.3304218 0.3455167 0.3455167 :EIG00031: 0.3794665 0.4271960 0.5278310 0.5278310 0.5880433 :EIG00036: 0.7363874 0.7983345 0.8923093 0.8923093 0.9150035 :EIG00041: 1.2863627 1.3448305 1.3572945 1.3695060 1.3755213 :EIG00046: 1.3796016 1.3796016 1.4297822 1.4672069 1.4672069 :EIG00051: 1.5864455 1.5864455 1.6774076 1.7094320 1.8899980 :EIG00056: 1.9657566 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082631 0.146895 2.00000000 :BAN00023: 23 0.101085 0.159575 2.00000000 :BAN00024: 24 0.121865 0.179509 2.00000000 :BAN00025: 25 0.157496 0.241697 2.00000000 :BAN00026: 26 0.202879 0.289155 2.00000000 :BAN00027: 27 0.223775 0.300915 2.00000000 :BAN00028: 28 0.225983 0.330422 1.99951906 :BAN00029: 29 0.269937 0.359373 1.92609844 :BAN00030: 30 0.269937 0.359373 1.85901267 :BAN00031: 31 0.307325 0.454368 0.11870140 :BAN00032: 32 0.307591 0.455576 0.09666843 :BAN00033: 33 0.393838 0.527831 0.00000000 :BAN00034: 34 0.393838 0.527831 0.00000000 :BAN00035: 35 0.588043 0.851757 0.00000000 :BAN00036: 36 0.695189 0.862257 0.00000000 :BAN00037: 37 0.771444 0.970828 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83022 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050124 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1840 0.0345 2.1280 4.3101 0.0000 1.3852 1.2358 1.2378 2.3252 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0514 0.3907 0.1032 6.1278 0.2522 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.476010 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.642798 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.182810.0437 0.0108 0.7439 1.4389 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0780 2.1683 0.0996 0.0618 0.2130 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.466526 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169707301 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5615588172 = 26.1932927097 sum_i Sigma_oo(i)*n(i)/2= 81.9749165052 *n/2= 81.9139968005 :EORB -0.639796638902 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460250372 Ry :2S 001: 2S -59.384811892 Ry :2PP001: 2P* -51.086951811 Ry :2P 001: 2P -50.169535642 Ry :3S 001: 3S -6.055713590 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.850 0.000 0.000 -1422.850 :1S 002: 1S -918.028405089 Ry :2S 002: 2S -117.294081671 Ry :2PP002: 2P* -105.141679821 Ry :2P 002: 2P -102.072297920 Ry :3S 002: 3S -14.906796952 Ry :3PP002: 3P* -10.751494668 Ry :3P 002: 3P -10.319933410 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800948 0.000000 14883.075020 14888.875967 :RTO002: 2 54.277988 0.000000 39112.309773 39166.587761 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141142 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0491907 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6424007 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167995 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483500 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432503 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008465 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007639 :DIS : CHARGE DISTANCE ( 0.0008465 for atom 1 spin 1) 0.0008052 :BIG check (qbig,qrms,qtot) 0.282D-03 0.570D-03 0.805D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77560 DISTAN 0.161D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.536D-02 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Block 1 0.283D+01 :INFO : Block 2 0.671D+00 :INFO : Block 3 0.124D+01 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 474 :INFO : Reduction 0.9984 Expected 0.0058 Next 0.0039 All 0.9998 :INFO : Bounds 0.602D-01 0.200D+00 0.259D+02 0.602D-01 :DIRM : MEMORY 8/8 RESCALE 4.339 RED 0.998 PRED 0.006 NEXT 0.004 :INFO : DMIXM and Projections 0.602D-01 0.387D-02 :DIRP : |BROYD|= 0.299D-04 |PRATT|= 0.213D-03 ANGLE= 107.4 DEGREES :DIRB : |BROYD|= 0.477D-04 |PRATT|= 0.649D-03 ANGLE= 91.9 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167993 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483498 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432505 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.614973 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.176 0.000 0.000 367.176 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.176 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.176000000 partial forces ------- FeSe.scf0 -------- --------- :ITE498:498. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.46251 *10**21 V / m**2 V20 TOT/SRF= 0.40055 -0.05031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23126 0.00000 0.00000 -0.23126 0.00000 0.00000 0.00000 -0.23126 0.00000 0.00000 -0.23126 0.00000 0.00000 0.00000 0.46251 0.00000 0.00000 0.46251 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.43744 *10**21 V / m**2 V20 TOT/SRF= -3.84294 0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21872 0.00000 0.00000 2.21872 0.00000 0.00000 0.00000 2.21872 0.00000 0.00000 2.21872 0.00000 0.00000 0.00000 -4.43744 0.00000 0.00000 -4.43744 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.038 0.000 0.000 1790.038 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487964E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487964E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458545E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458545E-03 :DEN : DENSITY INTEGRALS = -6223.870627 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65675 0.65103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42506 -0.65675 -0.76831 v5,v5c,v5x 0.17188 0.65103 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694556 -3.5694556 -3.5609806 -3.5609806 -3.5575392 :EIG00006: -3.5556580 -3.1243552 -3.1242947 -3.1238461 -3.1238252 :EIG00011: -3.1233476 -3.1233476 -3.1233001 -3.1233001 -3.1226113 :EIG00016: -3.1225680 -0.6613168 -0.5701066 -0.0390442 0.0790339 :EIG00021: 0.0954733 0.0954733 0.1522879 0.1593036 0.1593036 :EIG00026: 0.2853188 0.2878071 0.3304222 0.3455171 0.3455171 :EIG00031: 0.3794668 0.4271966 0.5278315 0.5278315 0.5880440 :EIG00036: 0.7363882 0.7983347 0.8923097 0.8923097 0.9150036 :EIG00041: 1.2863632 1.3448309 1.3572948 1.3695062 1.3755218 :EIG00046: 1.3796020 1.3796020 1.4297824 1.4672073 1.4672073 :EIG00051: 1.5864460 1.5864460 1.6774096 1.7094325 1.8899996 :EIG00056: 1.9657570 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082632 0.146895 2.00000000 :BAN00023: 23 0.101086 0.159576 2.00000000 :BAN00024: 24 0.121865 0.179510 2.00000000 :BAN00025: 25 0.157496 0.241697 2.00000000 :BAN00026: 26 0.202879 0.289155 2.00000000 :BAN00027: 27 0.223776 0.300915 2.00000000 :BAN00028: 28 0.225984 0.330422 1.99951884 :BAN00029: 29 0.269938 0.359373 1.92609841 :BAN00030: 30 0.269938 0.359373 1.85901291 :BAN00031: 31 0.307326 0.454368 0.11870142 :BAN00032: 32 0.307591 0.455576 0.09666843 :BAN00033: 33 0.393839 0.527832 0.00000000 :BAN00034: 34 0.393839 0.527832 0.00000000 :BAN00035: 35 0.588044 0.851758 0.00000000 :BAN00036: 36 0.695190 0.862258 0.00000000 :BAN00037: 37 0.771444 0.970829 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83022 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050124 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1840 0.0345 2.1280 4.3101 0.0000 1.3852 1.2358 1.2378 2.3252 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0514 0.3907 0.1032 6.1278 0.2522 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.476016 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.642797 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.182810.0437 0.0108 0.7439 1.4389 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0780 2.1683 0.0996 0.0618 0.2130 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.466477 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169685755 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5615588172 = 26.1932927097 sum_i Sigma_oo(i)*n(i)/2= 81.9749165052 *n/2= 81.9139968005 :EORB -0.639796638902 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460247625 Ry :2S 001: 2S -59.384810431 Ry :2PP001: 2P* -51.086950184 Ry :2P 001: 2P -50.169534030 Ry :3S 001: 3S -6.055713108 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.860 0.000 0.000 -1422.860 :1S 002: 1S -918.028406652 Ry :2S 002: 2S -117.294082760 Ry :2PP002: 2P* -105.141681007 Ry :2P 002: 2P -102.072299092 Ry :3S 002: 3S -14.906796821 Ry :3PP002: 3P* -10.751494539 Ry :3P 002: 3P -10.319933262 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800950 0.000000 14883.074786 14888.875736 :RTO002: 2 54.277979 0.000000 39112.309754 39166.587734 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141149 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0491910 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6424000 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167993 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483498 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432505 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008471 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007648 :DIS : CHARGE DISTANCE ( 0.0008471 for atom 1 spin 1) 0.0008060 :BIG check (qbig,qrms,qtot) 0.282D-03 0.571D-03 0.806D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77562 DISTAN 0.162D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.536D-02 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Block 1 0.276D+01 :INFO : Block 2 0.682D+00 :INFO : Block 3 0.118D+01 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 475 :INFO : Reduction 1.0017 Expected 0.0039 Next 0.0035 All 1.0006 :INFO : Bounds 0.602D-01 0.200D+00 0.286D+02 0.602D-01 :DIRM : MEMORY 8/8 RESCALE 4.183 RED 1.002 PRED 0.004 NEXT 0.003 :INFO : DMIXM and Projections 0.602D-01 0.349D-02 :DIRP : |BROYD|= 0.795D-05 |PRATT|= 0.206D-03 ANGLE= 116.6 DEGREES :DIRB : |BROYD|= 0.143D-04 |PRATT|= 0.647D-03 ANGLE= 89.3 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168009 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483495 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432501 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.614973 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.178 0.000 0.000 367.178 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.178 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.178000000 partial forces ------- FeSe.scf0 -------- --------- :ITE499:499. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.46255 *10**21 V / m**2 V20 TOT/SRF= 0.40058 -0.05031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23127 0.00000 0.00000 -0.23127 0.00000 0.00000 0.00000 -0.23127 0.00000 0.00000 -0.23127 0.00000 0.00000 0.00000 0.46255 0.00000 0.00000 0.46255 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.43731 *10**21 V / m**2 V20 TOT/SRF= -3.84283 0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21866 0.00000 0.00000 2.21866 0.00000 0.00000 0.00000 2.21866 0.00000 0.00000 2.21866 0.00000 0.00000 0.00000 -4.43731 0.00000 0.00000 -4.43731 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.035 0.000 0.000 1790.035 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488012E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488012E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458546E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458546E-03 :DEN : DENSITY INTEGRALS = -6223.870631 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65675 0.65103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42506 -0.65675 -0.76830 v5,v5c,v5x 0.17188 0.65103 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694556 -3.5694556 -3.5609806 -3.5609806 -3.5575391 :EIG00006: -3.5556579 -3.1243551 -3.1242946 -3.1238460 -3.1238251 :EIG00011: -3.1233475 -3.1233475 -3.1233000 -3.1233000 -3.1226112 :EIG00016: -3.1225679 -0.6613168 -0.5701066 -0.0390441 0.0790339 :EIG00021: 0.0954733 0.0954733 0.1522879 0.1593037 0.1593037 :EIG00026: 0.2853189 0.2878072 0.3304222 0.3455172 0.3455172 :EIG00031: 0.3794668 0.4271966 0.5278315 0.5278315 0.5880441 :EIG00036: 0.7363882 0.7983349 0.8923097 0.8923097 0.9150038 :EIG00041: 1.2863632 1.3448310 1.3572949 1.3695063 1.3755219 :EIG00046: 1.3796021 1.3796021 1.4297825 1.4672074 1.4672074 :EIG00051: 1.5864460 1.5864460 1.6774095 1.7094326 1.8899995 :EIG00056: 1.9657570 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082632 0.146895 2.00000000 :BAN00023: 23 0.101086 0.159575 2.00000000 :BAN00024: 24 0.121865 0.179510 2.00000000 :BAN00025: 25 0.157496 0.241697 2.00000000 :BAN00026: 26 0.202879 0.289155 2.00000000 :BAN00027: 27 0.223776 0.300915 2.00000000 :BAN00028: 28 0.225984 0.330422 1.99951912 :BAN00029: 29 0.269938 0.359373 1.92609829 :BAN00030: 30 0.269938 0.359373 1.85901285 :BAN00031: 31 0.307326 0.454368 0.11870132 :BAN00032: 32 0.307591 0.455576 0.09666841 :BAN00033: 33 0.393839 0.527832 0.00000000 :BAN00034: 34 0.393839 0.527832 0.00000000 :BAN00035: 35 0.588044 0.851758 0.00000000 :BAN00036: 36 0.695190 0.862258 0.00000000 :BAN00037: 37 0.771444 0.970829 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83022 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050125 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1840 0.0345 2.1280 4.3101 0.0000 1.3852 1.2358 1.2378 2.3252 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0514 0.3907 0.1032 6.1278 0.2522 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.476054 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.642798 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.182810.0437 0.0108 0.7439 1.4389 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0780 2.1683 0.0996 0.0618 0.2130 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.466507 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000003 :SUM : SUM OF EIGENVALUES = -103.169681831 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5615588172 = 26.1932927097 sum_i Sigma_oo(i)*n(i)/2= 81.9749165052 *n/2= 81.9139968005 :EORB -0.639796638902 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460248474 Ry :2S 001: 2S -59.384810814 Ry :2PP001: 2P* -51.086950629 Ry :2P 001: 2P -50.169534469 Ry :3S 001: 3S -6.055713084 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.859 0.000 0.000 -1422.859 :1S 002: 1S -918.028406158 Ry :2S 002: 2S -117.294082336 Ry :2PP002: 2P* -105.141680564 Ry :2P 002: 2P -102.072298651 Ry :3S 002: 3S -14.906796728 Ry :3PP002: 3P* -10.751494446 Ry :3P 002: 3P -10.319933174 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800951 0.000000 14883.074801 14888.875751 :RTO002: 2 54.277983 0.000000 39112.309751 39166.587735 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141152 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0491920 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6424003 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168009 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483495 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432501 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008478 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007641 :DIS : CHARGE DISTANCE ( 0.0008478 for atom 1 spin 1) 0.0008060 :BIG check (qbig,qrms,qtot) 0.283D-03 0.571D-03 0.806D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77562 DISTAN 0.162D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.536D-02 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Block 1 0.265D+01 :INFO : Block 2 0.697D+00 :INFO : Block 3 0.112D+01 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 476 :INFO : Reduction 1.0007 Expected 0.0035 Next 0.0039 All 0.9999 :INFO : Bounds 0.602D-01 0.200D+00 0.258D+02 0.602D-01 :DIRM : MEMORY 8/8 RESCALE 3.977 RED 1.001 PRED 0.003 NEXT 0.004 :INFO : DMIXM and Projections 0.602D-01 0.387D-02 :DIRP : |BROYD|= 0.878D-05 |PRATT|= 0.196D-03 ANGLE= 102.3 DEGREES :DIRB : |BROYD|= 0.150D-04 |PRATT|= 0.644D-03 ANGLE= 105.3 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168008 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483497 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432499 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.614973 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.176 0.000 0.000 367.176 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.176 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.176000000 partial forces ------- FeSe.scf0 -------- --------- :ITE500:500. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.46223 *10**21 V / m**2 V20 TOT/SRF= 0.40031 -0.05031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23112 0.00000 0.00000 -0.23112 0.00000 0.00000 0.00000 -0.23112 0.00000 0.00000 -0.23112 0.00000 0.00000 0.00000 0.46223 0.00000 0.00000 0.46223 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.43755 *10**21 V / m**2 V20 TOT/SRF= -3.84303 0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21878 0.00000 0.00000 2.21878 0.00000 0.00000 0.00000 2.21878 0.00000 0.00000 2.21878 0.00000 0.00000 0.00000 -4.43755 0.00000 0.00000 -4.43755 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.024 0.000 0.000 1790.024 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487948E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487948E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458533E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458533E-03 :DEN : DENSITY INTEGRALS = -6223.870652 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65675 0.65103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42506 -0.65675 -0.76830 v5,v5c,v5x 0.17188 0.65103 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694552 -3.5694552 -3.5609802 -3.5609802 -3.5575390 :EIG00006: -3.5556578 -3.1243551 -3.1242946 -3.1238460 -3.1238251 :EIG00011: -3.1233475 -3.1233475 -3.1233000 -3.1233000 -3.1226112 :EIG00016: -3.1225679 -0.6613168 -0.5701066 -0.0390442 0.0790340 :EIG00021: 0.0954734 0.0954734 0.1522882 0.1593037 0.1593037 :EIG00026: 0.2853190 0.2878073 0.3304225 0.3455173 0.3455173 :EIG00031: 0.3794672 0.4271967 0.5278316 0.5278316 0.5880442 :EIG00036: 0.7363885 0.7983349 0.8923097 0.8923097 0.9150038 :EIG00041: 1.2863632 1.3448310 1.3572949 1.3695064 1.3755219 :EIG00046: 1.3796021 1.3796021 1.4297824 1.4672075 1.4672075 :EIG00051: 1.5864460 1.5864460 1.6774100 1.7094326 1.8899998 :EIG00056: 1.9657571 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082632 0.146896 2.00000000 :BAN00023: 23 0.101086 0.159576 2.00000000 :BAN00024: 24 0.121865 0.179510 2.00000000 :BAN00025: 25 0.157496 0.241698 2.00000000 :BAN00026: 26 0.202879 0.289156 2.00000000 :BAN00027: 27 0.223776 0.300915 2.00000000 :BAN00028: 28 0.225984 0.330423 1.99951841 :BAN00029: 29 0.269938 0.359373 1.92609864 :BAN00030: 30 0.269938 0.359373 1.85901292 :BAN00031: 31 0.307326 0.454368 0.11870151 :BAN00032: 32 0.307591 0.455576 0.09666852 :BAN00033: 33 0.393839 0.527832 0.00000000 :BAN00034: 34 0.393839 0.527832 0.00000000 :BAN00035: 35 0.588044 0.851758 0.00000000 :BAN00036: 36 0.695190 0.862258 0.00000000 :BAN00037: 37 0.771444 0.970829 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83022 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050123 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1840 0.0345 2.1280 4.3101 0.0000 1.3852 1.2358 1.2378 2.3252 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0514 0.3907 0.1032 6.1278 0.2522 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.475976 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.642798 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.182810.0437 0.0108 0.7439 1.4389 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0780 2.1683 0.0996 0.0618 0.2130 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.466505 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169676309 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5615588172 = 26.1932927097 sum_i Sigma_oo(i)*n(i)/2= 81.9749165052 *n/2= 81.9139968005 :EORB -0.639796638902 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460248073 Ry :2S 001: 2S -59.384810360 Ry :2PP001: 2P* -51.086950179 Ry :2P 001: 2P -50.169534019 Ry :3S 001: 3S -6.055712772 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.851 0.000 0.000 -1422.851 :1S 002: 1S -918.028405841 Ry :2S 002: 2S -117.294082122 Ry :2PP002: 2P* -105.141680331 Ry :2P 002: 2P -102.072298420 Ry :3S 002: 3S -14.906796726 Ry :3PP002: 3P* -10.751494442 Ry :3P 002: 3P -10.319933173 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800950 0.000000 14883.074729 14888.875679 :RTO002: 2 54.277984 0.000000 39112.309724 39166.587708 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141157 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0491900 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6424006 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168008 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483497 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432499 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008481 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007637 :DIS : CHARGE DISTANCE ( 0.0008481 for atom 1 spin 1) 0.0008059 :BIG check (qbig,qrms,qtot) 0.283D-03 0.571D-03 0.806D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77562 DISTAN 0.162D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.536D-02 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Block 1 0.256D+01 :INFO : Block 2 0.711D+00 :INFO : Block 3 0.107D+01 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 477 :INFO : Reduction 1.0001 Expected 0.0039 Next 0.0074 All 1.0005 :INFO : Bounds 0.602D-01 0.200D+00 0.135D+02 0.602D-01 :DIRM : MEMORY 8/8 RESCALE 3.792 RED 1.000 PRED 0.004 NEXT 0.007 :INFO : DMIXM and Projections 0.602D-01 0.739D-02 :DIRP : |BROYD|= 0.372D-04 |PRATT|= 0.187D-03 ANGLE= 79.3 DEGREES :DIRB : |BROYD|= 0.536D-04 |PRATT|= 0.641D-03 ANGLE= 85.3 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167977 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483500 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432512 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.614973 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.173 0.000 0.000 367.173 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.173 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.173000000 partial forces ------- FeSe.scf0 -------- --------- :ITE501:501. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.46376 *10**21 V / m**2 V20 TOT/SRF= 0.40162 -0.05031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23188 0.00000 0.00000 -0.23188 0.00000 0.00000 0.00000 -0.23188 0.00000 0.00000 -0.23188 0.00000 0.00000 0.00000 0.46376 0.00000 0.00000 0.46376 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.43628 *10**21 V / m**2 V20 TOT/SRF= -3.84193 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21814 0.00000 0.00000 2.21814 0.00000 0.00000 0.00000 2.21814 0.00000 0.00000 2.21814 0.00000 0.00000 0.00000 -4.43628 0.00000 0.00000 -4.43628 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.087 0.000 0.000 1790.087 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488238E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488238E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458596E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458596E-03 :DEN : DENSITY INTEGRALS = -6223.870642 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65675 0.65103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42506 -0.65675 -0.76830 v5,v5c,v5x 0.17188 0.65103 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694553 -3.5694553 -3.5609803 -3.5609803 -3.5575385 :EIG00006: -3.5556572 -3.1243549 -3.1242944 -3.1238458 -3.1238249 :EIG00011: -3.1233475 -3.1233475 -3.1232999 -3.1232999 -3.1226112 :EIG00016: -3.1225680 -0.6613169 -0.5701067 -0.0390440 0.0790340 :EIG00021: 0.0954735 0.0954735 0.1522881 0.1593037 0.1593037 :EIG00026: 0.2853193 0.2878075 0.3304225 0.3455175 0.3455175 :EIG00031: 0.3794671 0.4271966 0.5278318 0.5278318 0.5880436 :EIG00036: 0.7363878 0.7983351 0.8923098 0.8923098 0.9150039 :EIG00041: 1.2863633 1.3448310 1.3572950 1.3695064 1.3755217 :EIG00046: 1.3796019 1.3796019 1.4297825 1.4672073 1.4672073 :EIG00051: 1.5864459 1.5864459 1.6774076 1.7094323 1.8899982 :EIG00056: 1.9657572 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082632 0.146895 2.00000000 :BAN00023: 23 0.101086 0.159576 2.00000000 :BAN00024: 24 0.121865 0.179510 2.00000000 :BAN00025: 25 0.157496 0.241698 2.00000000 :BAN00026: 26 0.202880 0.289156 2.00000000 :BAN00027: 27 0.223776 0.300916 2.00000000 :BAN00028: 28 0.225984 0.330422 1.99951922 :BAN00029: 29 0.269938 0.359374 1.92609833 :BAN00030: 30 0.269938 0.359374 1.85901251 :BAN00031: 31 0.307326 0.454368 0.11870138 :BAN00032: 32 0.307591 0.455576 0.09666857 :BAN00033: 33 0.393839 0.527832 0.00000000 :BAN00034: 34 0.393839 0.527832 0.00000000 :BAN00035: 35 0.588044 0.851758 0.00000000 :BAN00036: 36 0.695190 0.862258 0.00000000 :BAN00037: 37 0.771444 0.970829 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83022 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050122 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1840 0.0345 2.1280 4.3101 0.0000 1.3852 1.2358 1.2378 2.3252 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0514 0.3907 0.1032 6.1278 0.2522 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.476127 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.642798 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.182810.0437 0.0108 0.7439 1.4389 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0780 2.1683 0.0996 0.0618 0.2130 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.466536 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169671467 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5615588172 = 26.1932927097 sum_i Sigma_oo(i)*n(i)/2= 81.9749165052 *n/2= 81.9139968005 :EORB -0.639796638902 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460248066 Ry :2S 001: 2S -59.384810276 Ry :2PP001: 2P* -51.086950101 Ry :2P 001: 2P -50.169533940 Ry :3S 001: 3S -6.055712613 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.891 0.000 0.000 -1422.891 :1S 002: 1S -918.028407096 Ry :2S 002: 2S -117.294082912 Ry :2PP002: 2P* -105.141681210 Ry :2P 002: 2P -102.072299288 Ry :3S 002: 3S -14.906796599 Ry :3PP002: 3P* -10.751494322 Ry :3P 002: 3P -10.319933041 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800949 0.000000 14883.075018 14888.875967 :RTO002: 2 54.277979 0.000000 39112.309847 39166.587825 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141175 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0491887 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6424010 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167977 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483500 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432512 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008479 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007643 :DIS : CHARGE DISTANCE ( 0.0008479 for atom 1 spin 1) 0.0008061 :BIG check (qbig,qrms,qtot) 0.283D-03 0.571D-03 0.806D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77562 DISTAN 0.162D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.536D-02 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Block 1 0.248D+01 :INFO : Block 2 0.726D+00 :INFO : Block 3 0.103D+01 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 478 :INFO : Reduction 0.9987 Expected 0.0074 Next 0.0048 All 0.9994 :INFO : Bounds 0.602D-01 0.200D+00 0.208D+02 0.602D-01 :DIRM : MEMORY 8/8 RESCALE 3.634 RED 0.999 PRED 0.007 NEXT 0.005 :INFO : DMIXM and Projections 0.602D-01 0.481D-02 :DIRP : |BROYD|= 0.366D-04 |PRATT|= 0.179D-03 ANGLE= 81.9 DEGREES :DIRB : |BROYD|= 0.601D-04 |PRATT|= 0.639D-03 ANGLE= 86.9 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6167986 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483504 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432503 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.614973 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.196 0.000 0.000 367.196 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.196 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.196000000 partial forces ------- FeSe.scf0 -------- --------- :ITE502:502. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.46264 *10**21 V / m**2 V20 TOT/SRF= 0.40066 -0.05031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23132 0.00000 0.00000 -0.23132 0.00000 0.00000 0.00000 -0.23132 0.00000 0.00000 -0.23132 0.00000 0.00000 0.00000 0.46264 0.00000 0.00000 0.46264 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.43754 *10**21 V / m**2 V20 TOT/SRF= -3.84303 0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21877 0.00000 0.00000 2.21877 0.00000 0.00000 0.00000 2.21877 0.00000 0.00000 2.21877 0.00000 0.00000 0.00000 -4.43754 0.00000 0.00000 -4.43754 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.020 0.000 0.000 1790.020 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487942E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487942E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458522E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458522E-03 :DEN : DENSITY INTEGRALS = -6223.870644 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65675 0.65103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42506 -0.65675 -0.76830 v5,v5c,v5x 0.17188 0.65103 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694556 -3.5694556 -3.5609806 -3.5609806 -3.5575391 :EIG00006: -3.5556579 -3.1243552 -3.1242948 -3.1238461 -3.1238252 :EIG00011: -3.1233476 -3.1233476 -3.1233001 -3.1233001 -3.1226113 :EIG00016: -3.1225680 -0.6613172 -0.5701069 -0.0390444 0.0790337 :EIG00021: 0.0954732 0.0954732 0.1522879 0.1593034 0.1593034 :EIG00026: 0.2853188 0.2878070 0.3304222 0.3455170 0.3455170 :EIG00031: 0.3794669 0.4271963 0.5278313 0.5278313 0.5880438 :EIG00036: 0.7363881 0.7983346 0.8923095 0.8923095 0.9150034 :EIG00041: 1.2863629 1.3448306 1.3572945 1.3695060 1.3755216 :EIG00046: 1.3796019 1.3796019 1.4297822 1.4672070 1.4672070 :EIG00051: 1.5864457 1.5864457 1.6774093 1.7094323 1.8899993 :EIG00056: 1.9657567 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082632 0.146895 2.00000000 :BAN00023: 23 0.101086 0.159576 2.00000000 :BAN00024: 24 0.121865 0.179510 2.00000000 :BAN00025: 25 0.157496 0.241697 2.00000000 :BAN00026: 26 0.202879 0.289155 2.00000000 :BAN00027: 27 0.223775 0.300915 2.00000000 :BAN00028: 28 0.225984 0.330422 1.99951871 :BAN00029: 29 0.269937 0.359373 1.92609852 :BAN00030: 30 0.269937 0.359373 1.85901256 :BAN00031: 31 0.307326 0.454368 0.11870159 :BAN00032: 32 0.307591 0.455576 0.09666861 :BAN00033: 33 0.393839 0.527831 0.00000000 :BAN00034: 34 0.393839 0.527831 0.00000000 :BAN00035: 35 0.588044 0.851757 0.00000000 :BAN00036: 36 0.695190 0.862258 0.00000000 :BAN00037: 37 0.771444 0.970829 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83022 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050123 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1840 0.0345 2.1280 4.3101 0.0000 1.3852 1.2358 1.2378 2.3252 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0514 0.3907 0.1032 6.1278 0.2522 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.476035 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.642798 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.182810.0437 0.0108 0.7439 1.4389 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0780 2.1683 0.0996 0.0618 0.2130 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.466507 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169689854 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5615588172 = 26.1932927097 sum_i Sigma_oo(i)*n(i)/2= 81.9749165052 *n/2= 81.9139968005 :EORB -0.639796638902 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460247900 Ry :2S 001: 2S -59.384810435 Ry :2PP001: 2P* -51.086950220 Ry :2P 001: 2P -50.169534063 Ry :3S 001: 3S -6.055713075 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.848 0.000 0.000 -1422.848 :1S 002: 1S -918.028405179 Ry :2S 002: 2S -117.294081765 Ry :2PP002: 2P* -105.141679922 Ry :2P 002: 2P -102.072298019 Ry :3S 002: 3S -14.906796829 Ry :3PP002: 3P* -10.751494544 Ry :3P 002: 3P -10.319933283 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800949 0.000000 14883.074833 14888.875782 :RTO002: 2 54.277983 0.000000 39112.309729 39166.587712 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141161 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0491894 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6424010 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6167986 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483504 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432503 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008461 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007636 :DIS : CHARGE DISTANCE ( 0.0008461 for atom 1 spin 1) 0.0008049 :BIG check (qbig,qrms,qtot) 0.282D-03 0.570D-03 0.805D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77560 DISTAN 0.161D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.536D-02 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Block 1 0.241D+01 :INFO : Block 2 0.741D+00 :INFO : Block 3 0.998D+00 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 8 Skipping 479 :INFO : Reduction 0.9988 Expected 0.0048 Next 0.0034 All 0.9996 :INFO : Bounds 0.602D-01 0.200D+00 0.294D+02 0.602D-01 :DIRM : MEMORY 8/8 RESCALE 3.495 RED 0.999 PRED 0.005 NEXT 0.003 :INFO : DMIXM and Projections 0.602D-01 0.340D-02 :DIRP : |BROYD|= 0.113D-04 |PRATT|= 0.172D-03 ANGLE= 125.0 DEGREES :DIRB : |BROYD|= 0.195D-04 |PRATT|= 0.637D-03 ANGLE= 109.3 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168007 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483495 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432501 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.614973 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.172 0.000 0.000 367.172 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.172 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.172000000 partial forces ------- FeSe.scf0 -------- --------- :ITE503:503. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31460E+00 :EFG001: EFG = 0.46242 *10**21 V / m**2 V20 TOT/SRF= 0.40047 -0.05031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23121 0.00000 0.00000 -0.23121 0.00000 0.00000 0.00000 -0.23121 0.00000 0.00000 -0.23121 0.00000 0.00000 0.00000 0.46242 0.00000 0.00000 0.46242 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.43759 *10**21 V / m**2 V20 TOT/SRF= -3.84307 0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21879 0.00000 0.00000 2.21879 0.00000 0.00000 0.00000 2.21879 0.00000 0.00000 2.21879 0.00000 0.00000 0.00000 -4.43759 0.00000 0.00000 -4.43759 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.014 0.000 0.000 1790.014 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487943E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487943E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458517E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458517E-03 :DEN : DENSITY INTEGRALS = -6223.870593 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65676 0.65104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42506 -0.65676 -0.76830 v5,v5c,v5x 0.17188 0.65104 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694561 -3.5694561 -3.5609810 -3.5609810 -3.5575396 :EIG00006: -3.5556584 -3.1243554 -3.1242950 -3.1238463 -3.1238254 :EIG00011: -3.1233478 -3.1233478 -3.1233003 -3.1233003 -3.1226115 :EIG00016: -3.1225682 -0.6613171 -0.5701068 -0.0390445 0.0790334 :EIG00021: 0.0954730 0.0954730 0.1522874 0.1593034 0.1593034 :EIG00026: 0.2853184 0.2878067 0.3304217 0.3455167 0.3455167 :EIG00031: 0.3794664 0.4271964 0.5278312 0.5278312 0.5880438 :EIG00036: 0.7363880 0.7983346 0.8923094 0.8923094 0.9150036 :EIG00041: 1.2863629 1.3448308 1.3572947 1.3695061 1.3755217 :EIG00046: 1.3796017 1.3796017 1.4297822 1.4672072 1.4672072 :EIG00051: 1.5864458 1.5864458 1.6774093 1.7094323 1.8899993 :EIG00056: 1.9657567 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082631 0.146895 2.00000000 :BAN00023: 23 0.101086 0.159575 2.00000000 :BAN00024: 24 0.121865 0.179509 2.00000000 :BAN00025: 25 0.157496 0.241697 2.00000000 :BAN00026: 26 0.202879 0.289155 2.00000000 :BAN00027: 27 0.223775 0.300915 2.00000000 :BAN00028: 28 0.225983 0.330422 1.99951923 :BAN00029: 29 0.269937 0.359373 1.92609827 :BAN00030: 30 0.269937 0.359373 1.85901306 :BAN00031: 31 0.307325 0.454368 0.11870116 :BAN00032: 32 0.307591 0.455576 0.09666827 :BAN00033: 33 0.393838 0.527831 0.00000000 :BAN00034: 34 0.393838 0.527831 0.00000000 :BAN00035: 35 0.588044 0.851757 0.00000000 :BAN00036: 36 0.695190 0.862258 0.00000000 :BAN00037: 37 0.771444 0.970829 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83022 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050126 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1840 0.0345 2.1280 4.3101 0.0000 1.3852 1.2358 1.2378 2.3252 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0514 0.3907 0.1032 6.1278 0.2522 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.476004 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.642797 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.182810.0437 0.0108 0.7439 1.4389 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0780 2.1683 0.0996 0.0618 0.2130 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.466479 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169705104 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5615588172 = 26.1932927097 sum_i Sigma_oo(i)*n(i)/2= 81.9749165052 *n/2= 81.9139968005 :EORB -0.639796638902 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460248960 Ry :2S 001: 2S -59.384811194 Ry :2PP001: 2P* -51.086951020 Ry :2P 001: 2P -50.169534859 Ry :3S 001: 3S -6.055713558 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.843 0.000 0.000 -1422.843 :1S 002: 1S -918.028406091 Ry :2S 002: 2S -117.294082396 Ry :2PP002: 2P* -105.141680598 Ry :2P 002: 2P -102.072298689 Ry :3S 002: 3S -14.906797050 Ry :3PP002: 3P* -10.751494764 Ry :3P 002: 3P -10.319933495 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800952 0.000000 14883.074779 14888.875732 :RTO002: 2 54.277987 0.000000 39112.309731 39166.587718 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141132 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0491924 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6423994 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168007 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483495 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432501 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008481 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007652 :DIS : CHARGE DISTANCE ( 0.0008481 for atom 1 spin 1) 0.0008067 :BIG check (qbig,qrms,qtot) 0.283D-03 0.571D-03 0.807D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77561 DISTAN 0.162D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.536D-02 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Block 1 0.235D+01 :INFO : Block 2 0.755D+00 :INFO : Block 3 0.968D+00 :INFO : Dynamic rescale 0.337D+01 :INFO : Number of Memory Steps 8 Skipping 480 :INFO : Reduction 1.0022 Expected 0.0034 Next 0.0020 All 1.0013 :INFO : Bounds 0.602D-01 0.200D+00 0.497D+02 0.602D-01 :DIRM : MEMORY 8/8 RESCALE 3.373 RED 1.002 PRED 0.003 NEXT 0.002 :INFO : DMIXM and Projections 0.602D-01 0.201D-02 :DIRP : |BROYD|= 0.131D-04 |PRATT|= 0.166D-03 ANGLE= 104.9 DEGREES :DIRB : |BROYD|= 0.251D-04 |PRATT|= 0.635D-03 ANGLE= 69.0 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168023 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483493 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432496 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.614974 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.171 0.000 0.000 367.171 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.171 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.171000000 partial forces ------- FeSe.scf0 -------- --------- :ITE504:504. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31461E+00 :EFG001: EFG = 0.46234 *10**21 V / m**2 V20 TOT/SRF= 0.40040 -0.05031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23117 0.00000 0.00000 -0.23117 0.00000 0.00000 0.00000 -0.23117 0.00000 0.00000 -0.23117 0.00000 0.00000 0.00000 0.46234 0.00000 0.00000 0.46234 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 Se VCOUL-ZERO = 0.12971E+00 :EFG002: EFG = -4.43750 *10**21 V / m**2 V20 TOT/SRF= -3.84299 0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21875 0.00000 0.00000 2.21875 0.00000 0.00000 0.00000 2.21875 0.00000 0.00000 2.21875 0.00000 0.00000 0.00000 -4.43750 0.00000 0.00000 -4.43750 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.026 0.000 0.000 1790.026 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487986E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5487986E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458541E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4458541E-03 :DEN : DENSITY INTEGRALS = -6223.870627 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65675 0.65103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42506 -0.65675 -0.76831 v5,v5c,v5x 0.17188 0.65103 -0.47915 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07540 0.75322 -0.67782 v5,v5c,v5x 0.07540 0.75322 -0.67782 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694559 -3.5694559 -3.5609809 -3.5609809 -3.5575394 :EIG00006: -3.5556582 -3.1243550 -3.1242945 -3.1238459 -3.1238250 :EIG00011: -3.1233474 -3.1233474 -3.1232998 -3.1232998 -3.1226110 :EIG00016: -3.1225678 -0.6613167 -0.5701065 -0.0390440 0.0790340 :EIG00021: 0.0954734 0.0954734 0.1522879 0.1593037 0.1593037 :EIG00026: 0.2853187 0.2878070 0.3304221 0.3455170 0.3455170 :EIG00031: 0.3794666 0.4271966 0.5278314 0.5278314 0.5880443 :EIG00036: 0.7363884 0.7983349 0.8923099 0.8923099 0.9150038 :EIG00041: 1.2863632 1.3448310 1.3572950 1.3695063 1.3755220 :EIG00046: 1.3796024 1.3796024 1.4297826 1.4672074 1.4672074 :EIG00051: 1.5864460 1.5864460 1.6774102 1.7094328 1.8900000 :EIG00056: 1.9657570 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082632 0.146896 2.00000000 :BAN00023: 23 0.101086 0.159576 2.00000000 :BAN00024: 24 0.121865 0.179510 2.00000000 :BAN00025: 25 0.157496 0.241697 2.00000000 :BAN00026: 26 0.202879 0.289155 2.00000000 :BAN00027: 27 0.223776 0.300915 2.00000000 :BAN00028: 28 0.225984 0.330422 1.99951915 :BAN00029: 29 0.269937 0.359373 1.92609822 :BAN00030: 30 0.269937 0.359373 1.85901289 :BAN00031: 31 0.307326 0.454368 0.11870140 :BAN00032: 32 0.307591 0.455576 0.09666835 :BAN00033: 33 0.393839 0.527831 0.00000000 :BAN00034: 34 0.393839 0.527831 0.00000000 :BAN00035: 35 0.588044 0.851758 0.00000000 :BAN00036: 36 0.695190 0.862258 0.00000000 :BAN00037: 37 0.771444 0.970829 0.00000000 Energy to separate low and high energystates: -0.08904 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83022 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050125 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4381 6.1840 0.0345 2.1280 4.3101 0.0000 1.3852 1.2358 1.2378 2.3252 0.0000 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: 0.0621 -0.6220 6.0474 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0514 0.3907 0.1032 6.1278 0.2522 0.0280 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 0.476029 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.642797 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.182810.0437 0.0108 0.7439 1.4389 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6869 9.9819 -3.1235 0.0002 -2.7293 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: 0.1028 0.0780 2.1683 0.0996 0.0618 0.2130 0.0105 0.2522 :VZZ002: EFG INSIDE SPHERE 2 = -4.466487 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.169682711 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5615588172 = 26.1932927097 sum_i Sigma_oo(i)*n(i)/2= 81.9749165052 *n/2= 81.9139968005 :EORB -0.639796638902 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460249319 Ry :2S 001: 2S -59.384811638 Ry :2PP001: 2P* -51.086951464 Ry :2P 001: 2P -50.169535303 Ry :3S 001: 3S -6.055713402 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.854 0.000 0.000 -1422.854 :1S 002: 1S -918.028405427 Ry :2S 002: 2S -117.294081824 Ry :2PP002: 2P* -105.141680015 Ry :2P 002: 2P -102.072298107 Ry :3S 002: 3S -14.906796567 Ry :3PP002: 3P* -10.751494285 Ry :3P 002: 3P -10.319933019 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800947 0.000000 14883.074774 14888.875721 :RTO002: 2 54.277981 0.000000 39112.309721 39166.587702 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141131 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0491919 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6424000 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168023 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483493 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6432496 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008458 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007638 :DIS : CHARGE DISTANCE ( 0.0008458 for atom 1 spin 1) 0.0008048 :BIG check (qbig,qrms,qtot) 0.282D-03 0.570D-03 0.805D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77562 DISTAN 0.162D-02 % :CHARG: CLM CHARGE TOTAL 3.20607 DISTAN 0.535D-02 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Block 1 0.246D+01 :INFO : Block 2 0.761D+00 :INFO : Block 3 0.950D+00 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 481 :INFO : Reduction 0.9994 Expected 0.0020 Next 0.6932 All 0.9983 :INFO : Bounds 0.603D-01 0.200D+00 0.144D+00 0.603D-01 :DIRM : MEMORY 8/8 RESCALE 3.529 RED 0.999 PRED 0.002 NEXT 0.693 :INFO : DMIXM and Projections 0.603D-01 0.693D+00 :DIRP : |BROYD|= 0.217D-02 |PRATT|= 0.174D-03 ANGLE= 69.3 DEGREES :DIRB : |BROYD|= 0.515D-02 |PRATT|= 0.637D-03 ANGLE= 50.5 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168117 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484568 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431374 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.614974 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.172 0.000 0.000 367.172 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.172 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.172000000 partial forces ------- FeSe.scf0 -------- --------- :ITE505:505. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31483E+00 :EFG001: EFG = 0.49341 *10**21 V / m**2 V20 TOT/SRF= 0.42730 -0.04980 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24670 0.00000 0.00000 -0.24670 0.00000 0.00000 0.00000 -0.24670 0.00000 0.00000 -0.24670 0.00000 0.00000 0.00000 0.49341 0.00000 0.00000 0.49341 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 Se VCOUL-ZERO = 0.12969E+00 :EFG002: EFG = -4.40434 *10**21 V / m**2 V20 TOT/SRF= -3.81427 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20217 0.00000 0.00000 2.20217 0.00000 0.00000 0.00000 2.20217 0.00000 0.00000 2.20217 0.00000 0.00000 0.00000 -4.40434 0.00000 0.00000 -4.40434 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1793.047 0.000 0.000 1793.047 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5497641E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5497641E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462861E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4462861E-03 :DEN : DENSITY INTEGRALS = -6223.877348 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65650 0.65084 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42486 -0.65650 -0.76836 v5,v5c,v5x 0.17174 0.65084 -0.47910 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07542 0.75330 -0.67788 v5,v5c,v5x 0.07542 0.75330 -0.67788 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5694301 -3.5694301 -3.5609562 -3.5609562 -3.5574331 :EIG00006: -3.5555520 -3.1242957 -3.1242352 -3.1237854 -3.1237645 :EIG00011: -3.1232921 -3.1232921 -3.1232445 -3.1232445 -3.1225584 :EIG00016: -3.1225151 -0.6612907 -0.5700910 -0.0389820 0.0791070 :EIG00021: 0.0955384 0.0955384 0.1523683 0.1593426 0.1593426 :EIG00026: 0.2854002 0.2878680 0.3304695 0.3455872 0.3455872 :EIG00031: 0.3795053 0.4271972 0.5278478 0.5278478 0.5880930 :EIG00036: 0.7364300 0.7983792 0.8923675 0.8923675 0.9150241 :EIG00041: 1.2863750 1.3448270 1.3573026 1.3694938 1.3755506 :EIG00046: 1.3796978 1.3796978 1.4298111 1.4671947 1.4671947 :EIG00051: 1.5864342 1.5864342 1.6774713 1.7094862 1.8900656 :EIG00056: 1.9657718 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082688 0.146923 2.00000000 :BAN00023: 23 0.101137 0.159655 2.00000000 :BAN00024: 24 0.121926 0.179562 2.00000000 :BAN00025: 25 0.157535 0.241773 2.00000000 :BAN00026: 26 0.202963 0.289239 2.00000000 :BAN00027: 27 0.223861 0.300963 2.00000000 :BAN00028: 28 0.226087 0.330469 1.99957830 :BAN00029: 29 0.270032 0.359447 1.92605856 :BAN00030: 30 0.270032 0.359447 1.85889054 :BAN00031: 31 0.307409 0.454395 0.11875618 :BAN00032: 32 0.307675 0.455602 0.09671641 :BAN00033: 33 0.393897 0.527848 0.00000000 :BAN00034: 34 0.393897 0.527848 0.00000000 :BAN00035: 35 0.588093 0.851810 0.00000000 :BAN00036: 36 0.695221 0.862276 0.00000000 :BAN00037: 37 0.771451 0.970875 0.00000000 Energy to separate low and high energystates: -0.08898 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.83028 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42130 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049687 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3838 6.4380 6.1837 0.0345 2.1280 4.3100 0.0000 1.3850 1.2359 1.2380 2.3248 0.0000 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: 0.0621 -0.6220 6.0473 -3.5327 0.0561 -0.6167 0.0065 -0.7525 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: 0.3217 0.0515 0.3907 0.1033 6.1276 0.2523 0.0280 0.1463 :VZZ001: EFG INSIDE SPHERE 1 = 0.501788 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.643090 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.183110.0437 0.0108 0.7441 1.4391 0.0000 2.0086 2.0081 2.0072 4.0197 0.0000 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: 1.3004 -0.5912 0.0145 -0.6870 9.9819 -3.1234 0.0002 -2.7294 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: 0.1027 0.0781 2.1686 0.0996 0.0618 0.2131 0.0105 0.2523 :VZZ002: EFG INSIDE SPHERE 2 = -4.469704 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.166388687 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5615588172 = 26.1932927097 sum_i Sigma_oo(i)*n(i)/2= 81.9749165052 *n/2= 81.9139968005 :EORB -0.639796638902 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460270044 Ry :2S 001: 2S -59.384858070 Ry :2PP001: 2P* -51.086996157 Ry :2P 001: 2P -50.169580115 Ry :3S 001: 3S -6.055670293 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1425.321 0.000 0.000 -1425.321 :1S 002: 1S -918.028208211 Ry :2S 002: 2S -117.293938553 Ry :2PP002: 2P* -105.141528351 Ry :2P 002: 2P -102.072147649 Ry :3S 002: 3S -14.906734311 Ry :3PP002: 3P* -10.751432694 Ry :3P 002: 3P -10.319873113 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799688 0.000000 14883.086588 14888.886276 :RTO002: 2 54.277140 0.000000 39112.308943 39166.586083 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144038 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0487541 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6426925 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6168117 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484568 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6431374 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002379 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003593 :DIS : CHARGE DISTANCE ( 0.0003593 for atom 2 spin 1) 0.0002986 :BIG check (qbig,qrms,qtot) 0.120D-03 0.215D-03 0.299D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 8.77617 DISTAN 0.143D-02 % :CHARG: CLM CHARGE TOTAL 3.20608 DISTAN 0.313D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.240D+01 :INFO : Block 2 0.766D+00 :INFO : Block 3 0.944D+00 :INFO : Dynamic rescale 0.343D+01 :INFO : Number of Memory Steps 8 Skipping 482 :INFO : Reduction 0.7490 Expected 0.6932 Next 0.9899 All 0.6107 :INFO : Bounds 0.987D-01 0.200D+00 0.101D+00 0.987D-01 :DIRM : MEMORY 8/8 RESCALE 3.433 RED 0.749 PRED 0.693 NEXT 0.990 :INFO : DMIXM and Projections 0.987D-01 0.990D+00 :DIRP : |BROYD|= 0.224D-03 |PRATT|= 0.245D-03 ANGLE= 49.5 DEGREES :DIRB : |BROYD|= 0.770D-03 |PRATT|= 0.636D-03 ANGLE= 35.6 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6168403 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0484925 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6430874 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.614887 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 367.726 0.000 0.000 367.726 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 367.726 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 367.726000000 partial forces